/21H2O/21-agua/Neutral/gas CONF8

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/gas CONF8_orca
O	-0.468001	-2.987718	1.761999
H	0.491293	-2.886558	1.599906
H	-0.905872	-2.819074	0.914690
H	0.500494	3.066429	1.908834
H	1.958209	4.060887	-1.417679
H	3.314016	-2.227001	-1.579569
O	-1.106042	2.415270	2.888936
H	-0.534586	1.692680	3.307516
O	-3.369416	0.234637	3.278573
H	-2.745062	-0.475637	3.516140
H	-1.231825	3.095014	3.555444
H	-2.837425	1.038009	3.292407
O	1.497570	3.253570	-1.178188
H	1.388787	3.294047	-0.198351
O	1.362380	3.226556	1.495295
H	1.907893	2.477495	1.758185
O	2.896657	-3.001078	-1.122928
H	2.114504	-3.202211	-1.656916
O	1.910413	0.138424	1.559405
H	1.205736	0.133799	0.868883
H	2.204704	-0.796383	1.581752
O	-1.337006	-1.609669	3.773539
H	-1.025979	-2.148766	2.988122
H	-1.415496	-2.221797	4.507654
O	-1.481285	1.036584	-3.733596
H	-1.339207	1.860876	-3.177262
H	-1.753227	1.338008	-4.602978
O	2.245695	-2.559397	1.300634
H	2.835206	-3.099259	1.831795
H	2.508538	-2.729662	0.335227
O	0.487172	-2.884860	-2.703286
H	0.642408	-1.935518	-2.946125
H	0.319607	-3.361714	-3.517844
O	-3.709855	-0.083015	0.645365
H	-3.760300	0.014889	1.626764
H	-3.279794	-0.931611	0.512939
O	0.380688	0.553555	3.819491
H	-0.155795	-0.255705	3.922145
H	1.009439	0.366395	3.091220
O	-3.111130	-0.781115	-2.406292
H	-3.758013	-0.288534	-1.895815
H	-2.590021	-0.120388	-2.903643
O	0.084558	0.106863	-0.403620
H	-0.429513	-0.730644	-0.464309
H	-0.585255	0.808426	-0.244342
O	-1.120094	3.085782	-2.198738
H	-0.180612	3.175128	-1.947411
H	-1.564254	2.842642	-1.368833
O	-1.385181	-2.140102	-0.846884
H	-2.079631	-1.723045	-1.411198
H	-0.800641	-2.607303	-1.476541
O	0.876714	-0.279507	-3.042880
H	0.761750	-0.005603	-2.110534
H	0.142597	0.168724	-3.501868
O	3.764187	-0.821449	-2.415031
H	3.834332	-0.082446	-1.775033
H	3.010137	-0.583343	-2.965717
O	3.604913	1.232719	-0.617668
H	3.196550	0.857480	0.174654
H	2.944589	1.844471	-0.971334
O	-1.915981	1.859252	0.184277
H	-2.638071	1.192493	0.287950
H	-1.733126	2.192227	1.076850

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.968558
O1	H2	0.978137
H4	O15	0.969279
H5	O13	0.959846
H6	O17	0.990911
O7	H11	0.960264
O7	H8	1.011883
O9	H12	0.963645
O9	H10	0.975062
O13	H14	0.986688
O15	H16	0.963218
O17	H18	0.968174
O19	H20	0.986616
O19	H21	0.980291
O22	H23	1.002119
O22	H24	0.959055
O25	H26	1.004565
O25	H27	0.959497
O28	H30	1.014932
O28	H29	0.959743
O31	H32	0.992129
O31	H33	0.958631
O34	H35	0.987560
O34	H36	0.960523
O37	H38	0.976347
O37	H39	0.980171
O40	H41	0.960042
O40	H42	0.977483
O43	H45	0.982960
O43	H44	0.984566
O46	H47	0.976614
O46	H48	0.972182
O49	H50	0.987242
O49	H51	0.977973
O52	H53	0.978524
O52	H54	0.974940
O55	H57	0.963608
O55	H56	0.980124
O58	H59	0.967129
O58	H60	0.967134
O61	H63	0.970049
O61	H62	0.988296

Total SCF energy

	Value	Units
Total Energy	-1602.00744025	Eh
Nuclear Repulsion	2622.57039426	Eh
Electronic Energy	-4224.57783451	Eh
One Electron Energy	-7442.91249963	Eh
Two Electron Energy	3218.33466512	Eh
Potential Energy	-3194.09318409	Eh
Kinetic Energy	1592.08574384	Eh
Virial Ratio	2.00623189

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.05446	-0.00209	-1.05654
y	0.24747	0.05801	0.30548
z	0.37371	-0.18658	0.18713
μ [Debye]			2.83569

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.00744025	Eh
Dispersion correction	-0.03206074	Eh
Final Single Point Energy	-1601.8302189	Eh
Nuclear Repulsion	2622.57039426	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/gas CONF8_orca
O	-0.469650	-2.987136	1.760689
H	0.489665	-2.888452	1.598279
H	-0.906923	-2.818491	0.913040
H	0.502100	3.069033	1.907685
H	1.959005	4.061987	-1.416120
H	3.313876	-2.227049	-1.576101
O	-1.096218	2.422751	2.885201
H	-0.537551	1.690487	3.306140
O	-3.371975	0.229444	3.277551
H	-2.745110	-0.479221	3.513313
H	-1.228602	3.096868	3.555759
H	-2.842975	1.034550	3.294414
O	1.497389	3.255081	-1.177287
H	1.387197	3.295537	-0.197231
O	1.363670	3.230419	1.494194
H	1.910014	2.482522	1.757652
O	2.897338	-3.003444	-1.123143
H	2.113519	-3.200374	-1.656494
O	1.910185	0.137246	1.557037
H	1.206508	0.133131	0.865323
H	2.204878	-0.797421	1.578785
O	-1.334693	-1.609993	3.773333
H	-1.025293	-2.149950	2.986894
H	-1.415686	-2.222148	4.507318
O	-1.477945	1.036859	-3.733147
H	-1.350543	1.861256	-3.171998
H	-1.752868	1.337681	-4.601537
O	2.246447	-2.560704	1.301240
H	2.835722	-3.100688	1.832050
H	2.508304	-2.731227	0.334767
O	0.486326	-2.885704	-2.702248
H	0.642213	-1.936116	-2.944505
H	0.321448	-3.362689	-3.517403
O	-3.712047	-0.082684	0.644133
H	-3.760801	0.017303	1.625792
H	-3.282590	-0.931774	0.512748
O	0.381486	0.555758	3.817398
H	-0.154173	-0.253622	3.922049
H	1.011351	0.366393	3.090703
O	-3.109864	-0.780356	-2.405859
H	-3.757459	-0.287318	-1.896197
H	-2.587632	-0.120065	-2.902553
O	0.083540	0.107811	-0.401868
H	-0.428427	-0.730550	-0.466223
H	-0.588204	0.807722	-0.244889
O	-1.118471	3.085810	-2.197510
H	-0.178878	3.170744	-1.947950
H	-1.561526	2.839786	-1.367660
O	-1.386877	-2.139874	-0.846676
H	-2.079213	-1.722721	-1.413484
H	-0.798461	-2.604672	-1.474669
O	0.878948	-0.281414	-3.041786
H	0.762644	-0.010497	-2.108973
H	0.144917	0.167309	-3.500194
O	3.764628	-0.821561	-2.413405
H	3.832830	-0.080266	-1.775946
H	3.013046	-0.583286	-2.967313
O	3.600840	1.232497	-0.617530
H	3.191869	0.857258	0.174716
H	2.940961	1.845334	-0.970274
O	-1.915802	1.859845	0.186413
H	-2.638341	1.193623	0.288638
H	-1.734034	2.192645	1.079096

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.968585
O1	H2	0.977957
H4	O15	0.969187
H5	O13	0.959806
H6	O17	0.990689
O7	H11	0.960004
O7	H8	1.012674
O9	H12	0.963494
O9	H10	0.975064
O13	H14	0.987061
O15	H16	0.962939
O17	H18	0.968306
O19	H20	0.986735
O19	H21	0.980265
O22	H23	1.002880
O22	H24	0.959181
O25	H26	1.005361
O25	H27	0.959259
O28	H30	1.015735
O28	H29	0.959472
O31	H32	0.992324
O31	H33	0.958737
O34	H35	0.987942
O34	H36	0.960546
O37	H38	0.976206
O37	H39	0.980140
O40	H41	0.960323
O40	H42	0.977454
O43	H45	0.982730
O43	H44	0.984429
O46	H47	0.975873
O46	H48	0.972356
O49	H50	0.987227
O49	H51	0.978083
O52	H53	0.978296
O52	H54	0.974829
O55	H57	0.963569
O55	H56	0.980063
O58	H59	0.967324
O58	H60	0.967180
O61	H63	0.969886
O61	H62	0.988111

Total SCF energy

	Value	Units
Total Energy	-1602.00745004	Eh
Nuclear Repulsion	2622.64882475	Eh
Electronic Energy	-4224.65627479	Eh
One Electron Energy	-7443.05965011	Eh
Two Electron Energy	3218.40337532	Eh
Potential Energy	-3194.09334526	Eh
Kinetic Energy	1592.08589522	Eh
Virial Ratio	2.00623180

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.08019	-0.00306	-1.08325
y	0.23412	0.05834	0.29246
z	0.37788	-0.18230	0.19557
μ [Debye]			2.89498

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.00745004	Eh
Dispersion correction	-0.03206374	Eh
Final Single Point Energy	-1601.83024573	Eh
Nuclear Repulsion	2622.64882475	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/gas CONF8_orca
O	-0.471989	-2.986997	1.759073
H	0.487436	-2.890301	1.597136
H	-0.908274	-2.817401	0.911032
H	0.502289	3.071356	1.908603
H	1.958833	4.062422	-1.415194
H	3.314334	-2.228450	-1.574451
O	-1.091892	2.424879	2.883439
H	-0.526163	1.697585	3.304618
O	-3.373581	0.224872	3.276124
H	-2.745015	-0.482980	3.510250
H	-1.224835	3.101477	3.551009
H	-2.846876	1.031175	3.296429
O	1.495810	3.256481	-1.175905
H	1.385354	3.297980	-0.195456
O	1.362619	3.235082	1.492979
H	1.912087	2.490145	1.757495
O	2.897769	-3.005793	-1.123638
H	2.112702	-3.199471	-1.656613
O	1.910533	0.135429	1.553318
H	1.206408	0.131649	0.861776
H	2.204424	-0.799431	1.575702
O	-1.333521	-1.610680	3.772060
H	-1.024759	-2.151222	2.984780
H	-1.415961	-2.222634	4.506183
O	-1.478609	1.036092	-3.731042
H	-1.343521	1.859080	-3.168688
H	-1.752365	1.339335	-4.598748
O	2.246821	-2.562824	1.301079
H	2.835723	-3.101952	1.832811
H	2.509518	-2.734049	0.334257
O	0.485801	-2.886344	-2.700276
H	0.642731	-1.936938	-2.943345
H	0.324021	-3.364626	-3.515414
O	-3.715019	-0.081974	0.643341
H	-3.762408	0.016454	1.625517
H	-3.286894	-0.931524	0.510381
O	0.382618	0.556535	3.814457
H	-0.153526	-0.252233	3.919480
H	1.012909	0.365796	3.088514
O	-3.109020	-0.780340	-2.404446
H	-3.757068	-0.286472	-1.895769
H	-2.586529	-0.120992	-2.901995
O	0.082222	0.108005	-0.400815
H	-0.430143	-0.729825	-0.465578
H	-0.588919	0.807995	-0.242526
O	-1.119011	3.084251	-2.195725
H	-0.179763	3.171591	-1.947553
H	-1.560186	2.837480	-1.364949
O	-1.387532	-2.139990	-0.846872
H	-2.079836	-1.722374	-1.413552
H	-0.798649	-2.603794	-1.475241
O	0.879406	-0.283991	-3.040739
H	0.764582	-0.012718	-2.108103
H	0.146384	0.166812	-3.498580
O	3.766127	-0.821357	-2.411018
H	3.830761	-0.078870	-1.774557
H	3.017034	-0.583091	-2.968258
O	3.595215	1.232945	-0.617612
H	3.186079	0.857596	0.174784
H	2.935527	1.846829	-0.969102
O	-1.915684	1.859918	0.188392
H	-2.638954	1.194788	0.289992
H	-1.733553	2.192824	1.080919

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.968649
O1	H2	0.977788
H4	O15	0.969390
H5	O13	0.959787
H6	O17	0.990465
O7	H11	0.959744
O7	H8	1.013113
O9	H12	0.963304
O9	H10	0.975174
O13	H14	0.987524
O15	H16	0.962712
O17	H18	0.968454
O19	H20	0.986933
O19	H21	0.980223
O22	H23	1.003658
O22	H24	0.959281
O25	H26	1.005883
O25	H27	0.959068
O28	H30	1.016402
O28	H29	0.959272
O31	H32	0.992513
O31	H33	0.958841
O34	H35	0.988233
O34	H36	0.960575
O37	H38	0.976005
O37	H39	0.980123
O40	H41	0.960533
O40	H42	0.977390
O43	H45	0.982584
O43	H44	0.984211
O46	H47	0.975400
O46	H48	0.972481
O49	H50	0.987327
O49	H51	0.978133
O52	H53	0.978051
O52	H54	0.974763
O55	H57	0.963549
O55	H56	0.980075
O58	H59	0.967559
O58	H60	0.967257
O61	H63	0.969847
O61	H62	0.987846

Total SCF energy

	Value	Units
Total Energy	-1602.00751267	Eh
Nuclear Repulsion	2622.92160731	Eh
Electronic Energy	-4224.92911998	Eh
One Electron Energy	-7443.61212760	Eh
Two Electron Energy	3218.68300762	Eh
Potential Energy	-3194.09523601	Eh
Kinetic Energy	1592.08772334	Eh
Virial Ratio	2.00623068

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.05978	-0.01164	-1.07142
y	0.25023	0.05551	0.30574
z	0.37926	-0.17880	0.20046
μ [Debye]			2.87752

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.00751267	Eh
Dispersion correction	-0.03206746	Eh
Final Single Point Energy	-1601.83028077	Eh
Nuclear Repulsion	2622.92160731	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/gas CONF8_orca
O	-0.478054	-2.987759	1.754988
H	0.481691	-2.893893	1.594896
H	-0.912464	-2.814028	0.906460
H	0.503073	3.078709	1.908581
H	1.957654	4.064115	-1.414694
H	3.317320	-2.234504	-1.574857
O	-1.073921	2.435981	2.875022
H	-0.519384	1.699678	3.298510
O	-3.375825	0.213786	3.273289
H	-2.743645	-0.492437	3.504197
H	-1.209964	3.110693	3.543737
H	-2.854193	1.022640	3.302241
O	1.492821	3.260107	-1.172388
H	1.383115	3.305684	-0.191153
O	1.361940	3.248653	1.490610
H	1.918246	2.509485	1.756512
O	2.898434	-3.010354	-1.124458
H	2.111999	-3.200236	-1.657233
O	1.912446	0.131022	1.543621
H	1.203218	0.127021	0.856444
H	2.202725	-0.804908	1.569350
O	-1.330228	-1.610813	3.766943
H	-1.022806	-2.152338	2.978285
H	-1.414987	-2.222247	4.501288
O	-1.477300	1.034256	-3.724392
H	-1.331712	1.855961	-3.161368
H	-1.750273	1.340409	-4.591244
O	2.246341	-2.568431	1.299019
H	2.834762	-3.104394	1.834433
H	2.513013	-2.741484	0.333004
O	0.487461	-2.886979	-2.694142
H	0.643452	-1.938101	-2.941371
H	0.330817	-3.370002	-3.507608
O	-3.722423	-0.078765	0.642369
H	-3.767558	0.010101	1.625888
H	-3.298826	-0.929397	0.501412
O	0.386053	0.560513	3.806298
H	-0.148760	-0.248790	3.912730
H	1.015425	0.369427	3.079585
O	-3.106412	-0.780282	-2.402073
H	-3.755205	-0.285440	-1.895194
H	-2.583514	-0.122039	-2.900825
O	0.078664	0.107217	-0.399503
H	-0.436983	-0.728469	-0.460921
H	-0.588812	0.809327	-0.234555
O	-1.120606	3.078773	-2.189905
H	-0.181850	3.175686	-1.943551
H	-1.558838	2.834906	-1.356504
O	-1.387274	-2.140957	-0.847824
H	-2.082497	-1.721372	-1.410358
H	-0.802928	-2.605729	-1.479819
O	0.880955	-0.289119	-3.038468
H	0.769413	-0.012496	-2.107359
H	0.148702	0.162234	-3.496787
O	3.771957	-0.820232	-2.404154
H	3.825927	-0.078175	-1.765657
H	3.026898	-0.583642	-2.967457
O	3.580826	1.235695	-0.617498
H	3.171632	0.857852	0.174331
H	2.920081	1.849649	-0.967428
O	-1.915549	1.860667	0.192498
H	-2.640428	1.197892	0.293531
H	-1.729835	2.192888	1.084821

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.968966
O1	H2	0.977523
H4	O15	0.970172
H5	O13	0.959797
H6	O17	0.990085
O7	H11	0.959648
O7	H8	1.014394
O9	H12	0.962903
O9	H10	0.975562
O13	H14	0.988400
O15	H16	0.962574
O17	H18	0.968702
O19	H20	0.987539
O19	H21	0.980249
O22	H23	1.004858
O22	H24	0.959322
O25	H26	1.006673
O25	H27	0.958998
O28	H30	1.016979
O28	H29	0.959252
O31	H32	0.992887
O31	H33	0.958945
O34	H35	0.988557
O34	H36	0.960665
O37	H38	0.975871
O37	H39	0.980171
O40	H41	0.960587
O40	H42	0.977476
O43	H45	0.982696
O43	H44	0.983888
O46	H47	0.975369
O46	H48	0.972664
O49	H50	0.987842
O49	H51	0.978208
O52	H53	0.977715
O52	H54	0.974664
O55	H57	0.963534
O55	H56	0.980428
O58	H59	0.968090
O58	H60	0.967458
O61	H63	0.970104
O61	H62	0.987384

Total SCF energy

	Value	Units
Total Energy	-1602.00767496	Eh
Nuclear Repulsion	2623.75238730	Eh
Electronic Energy	-4225.76006226	Eh
One Electron Energy	-7445.30733660	Eh
Two Electron Energy	3219.54727434	Eh
Potential Energy	-3194.09677755	Eh
Kinetic Energy	1592.08910260	Eh
Virial Ratio	2.00622991

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.06285	-0.02402	-1.08687
y	0.25328	0.05338	0.30665
z	0.39503	-0.17138	0.22365
μ [Debye]			2.92621

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.00767496	Eh
Dispersion correction	-0.03207935	Eh
Final Single Point Energy	-1601.83030483	Eh
Nuclear Repulsion	2623.7523873	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/gas CONF8_orca
O	-0.480652	-2.988371	1.752563
H	0.479252	-2.895800	1.592840
H	-0.914755	-2.813231	0.903934
H	0.502483	3.081238	1.909070
H	1.957593	4.065563	-1.414980
H	3.319348	-2.236488	-1.572743
O	-1.068894	2.437648	2.872185
H	-0.509987	1.704612	3.295454
O	-3.375442	0.208691	3.272855
H	-2.741284	-0.496526	3.502264
H	-1.203109	3.115298	3.538422
H	-2.856288	1.018877	3.304386
O	1.491517	3.262793	-1.170869
H	1.382751	3.310331	-0.189353
O	1.360574	3.255484	1.490034
H	1.921638	2.519985	1.756487
O	2.899286	-3.012621	-1.123981
H	2.112195	-3.200051	-1.656838
O	1.912483	0.128588	1.541342
H	1.201892	0.125871	0.855240
H	2.203172	-0.807321	1.564876
O	-1.329297	-1.610627	3.763177
H	-1.022350	-2.152734	2.974528
H	-1.413481	-2.221441	4.497999
O	-1.473932	1.033942	-3.721282
H	-1.337900	1.856569	-3.156936
H	-1.748915	1.338967	-4.588015
O	2.245240	-2.571322	1.298171
H	2.834508	-3.106099	1.834069
H	2.512049	-2.744178	0.332318
O	0.488487	-2.887724	-2.691484
H	0.645234	-1.938789	-2.938966
H	0.333525	-3.371514	-3.504720
O	-3.726081	-0.077056	0.641569
H	-3.769690	0.009949	1.625267
H	-3.304420	-0.928252	0.498369
O	0.387604	0.560927	3.802287
H	-0.147894	-0.247961	3.908421
H	1.016736	0.369663	3.075318
O	-3.105762	-0.779265	-2.402013
H	-3.754842	-0.284260	-1.895978
H	-2.580989	-0.120835	-2.899013
O	0.076947	0.107074	-0.398202
H	-0.436993	-0.729643	-0.461910
H	-0.592050	0.808326	-0.235137
O	-1.120627	3.076817	-2.186677
H	-0.181598	3.174272	-1.940317
H	-1.558988	2.833039	-1.353232
O	-1.388832	-2.141395	-0.847471
H	-2.082541	-1.721428	-1.411836
H	-0.802523	-2.606134	-1.477904
O	0.882695	-0.290720	-3.038094
H	0.771069	-0.013931	-2.107034
H	0.149159	0.158916	-3.495996
O	3.775153	-0.820091	-2.400157
H	3.824825	-0.077289	-1.761758
H	3.031596	-0.585738	-2.966311
O	3.573911	1.236381	-0.616514
H	3.163913	0.857494	0.174624
H	2.913340	1.850326	-0.967102
O	-1.915679	1.861334	0.195364
H	-2.641894	1.199992	0.295778
H	-1.728482	2.193085	1.087746

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.969170
O1	H2	0.977495
H4	O15	0.970707
H5	O13	0.959821
H6	O17	0.990062
O7	H11	0.959737
O7	H8	1.014335
O9	H12	0.962765
O9	H10	0.975764
O13	H14	0.988668
O15	H16	0.962678
O17	H18	0.968803
O19	H20	0.987767
O19	H21	0.980296
O22	H23	1.005019
O22	H24	0.959241
O25	H26	1.006830
O25	H27	0.959105
O28	H30	1.016828
O28	H29	0.959380
O31	H32	0.993124
O31	H33	0.958863
O34	H35	0.988501
O34	H36	0.960645
O37	H38	0.975870
O37	H39	0.980241
O40	H41	0.960420
O40	H42	0.977715
O43	H45	0.982803
O43	H44	0.984016
O46	H47	0.975688
O46	H48	0.972738
O49	H50	0.987984
O49	H51	0.978359
O52	H53	0.977725
O52	H54	0.974639
O55	H57	0.963498
O55	H56	0.980701
O58	H59	0.968273
O58	H60	0.967571
O61	H63	0.970282
O61	H62	0.987342

Total SCF energy

	Value	Units
Total Energy	-1602.00778499	Eh
Nuclear Repulsion	2624.13461096	Eh
Electronic Energy	-4226.14239595	Eh
One Electron Energy	-7446.07836795	Eh
Two Electron Energy	3219.93597200	Eh
Potential Energy	-3194.09579173	Eh
Kinetic Energy	1592.08800674	Eh
Virial Ratio	2.00623067

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.05884	-0.02672	-1.08556
y	0.25950	0.05268	0.31218
z	0.38765	-0.16721	0.22044
μ [Debye]			2.92528

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.00778499	Eh
Dispersion correction	-0.03208664	Eh
Final Single Point Energy	-1601.83032804	Eh
Nuclear Repulsion	2624.13461096	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/gas CONF8_orca
O	-0.482719	-2.990204	1.748731
H	0.477292	-2.899071	1.588071
H	-0.917924	-2.814112	0.900652
H	0.502803	3.083785	1.906860
H	1.957216	4.068408	-1.417343
H	3.322587	-2.236570	-1.565536
O	-1.059282	2.442241	2.866010
H	-0.508224	1.703728	3.289849
O	-3.373223	0.202433	3.274932
H	-2.735075	-0.501129	3.499648
H	-1.194071	3.117828	3.534629
H	-2.857711	1.014738	3.307475
O	1.488488	3.267911	-1.170732
H	1.381977	3.317118	-0.189060
O	1.360947	3.265381	1.490081
H	1.928171	2.534728	1.757018
O	2.901599	-3.015750	-1.122566
H	2.113892	-3.198969	-1.656070
O	1.910708	0.125592	1.541579
H	1.200245	0.124661	0.855356
H	2.202117	-0.810312	1.561970
O	-1.327213	-1.609053	3.757099
H	-1.022283	-2.152227	2.968783
H	-1.409010	-2.219107	4.492641
O	-1.472783	1.032894	-3.716743
H	-1.335732	1.855953	-3.153185
H	-1.747466	1.338222	-4.583719
O	2.242303	-2.574732	1.297278
H	2.832879	-3.108651	1.832886
H	2.508286	-2.746926	0.331785
O	0.490707	-2.889687	-2.689155
H	0.648071	-1.940036	-2.934443
H	0.336152	-3.372219	-3.502916
O	-3.731345	-0.074636	0.640616
H	-3.771712	0.014981	1.623768
H	-3.310625	-0.926077	0.497429
O	0.389974	0.561091	3.796370
H	-0.146675	-0.247185	3.902750
H	1.020182	0.368268	3.070297
O	-3.107048	-0.777519	-2.402211
H	-3.756546	-0.282121	-1.897631
H	-2.578749	-0.118576	-2.895601
O	0.074218	0.106870	-0.396854
H	-0.435539	-0.732487	-0.466242
H	-0.598684	0.805870	-0.239250
O	-1.122426	3.075938	-2.182560
H	-0.183026	3.172153	-1.934310
H	-1.562467	2.829081	-1.350847
O	-1.392260	-2.142595	-0.846203
H	-2.081849	-1.722861	-1.415641
H	-0.799625	-2.606036	-1.471959
O	0.883550	-0.291803	-3.039156
H	0.772865	-0.017681	-2.107035
H	0.148228	0.158437	-3.493995
O	3.779198	-0.821049	-2.393432
H	3.825941	-0.074543	-1.758799
H	3.038545	-0.590800	-2.964870
O	3.565716	1.235576	-0.613524
H	3.153691	0.857058	0.176795
H	2.906903	1.849694	-0.967408
O	-1.917184	1.862028	0.199692
H	-2.645185	1.202403	0.299837
H	-1.727783	2.192872	1.092211

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.969355
O1	H2	0.977619
H4	O15	0.971130
H5	O13	0.959853
H6	O17	0.990240
O7	H11	0.960019
O7	H8	1.014251
O9	H12	0.962627
O9	H10	0.976079
O13	H14	0.988659
O15	H16	0.962732
O17	H18	0.968854
O19	H20	0.987755
O19	H21	0.980434
O22	H23	1.004720
O22	H24	0.959103
O25	H26	1.006880
O25	H27	0.959335
O28	H30	1.016157
O28	H29	0.959544
O31	H32	0.993361
O31	H33	0.958609
O34	H35	0.988053
O34	H36	0.960448
O37	H38	0.976022
O37	H39	0.980574
O40	H41	0.960139
O40	H42	0.978131
O43	H45	0.982974
O43	H44	0.984473
O46	H47	0.976400
O46	H48	0.972790
O49	H50	0.987912
O49	H51	0.978552
O52	H53	0.977877
O52	H54	0.974830
O55	H57	0.963391
O55	H56	0.980926
O58	H59	0.968321
O58	H60	0.967682
O61	H63	0.970526
O61	H62	0.987481

Total SCF energy

	Value	Units
Total Energy	-1602.00786088	Eh
Nuclear Repulsion	2624.39326629	Eh
Electronic Energy	-4226.40112717	Eh
One Electron Energy	-7446.57903218	Eh
Two Electron Energy	3220.17790501	Eh
Potential Energy	-3194.09317000	Eh
Kinetic Energy	1592.08530911	Eh
Virial Ratio	2.00623242

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.04192	-0.02834	-1.07026
y	0.25840	0.05014	0.30854
z	0.37152	-0.16174	0.20978
μ [Debye]			2.88095

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.00786088	Eh
Dispersion correction	-0.03209433	Eh
Final Single Point Energy	-1601.83033681	Eh
Nuclear Repulsion	2624.39326629	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/gas CONF8_orca
O	-0.482654	-2.991605	1.747728
H	0.477367	-2.900113	1.586984
H	-0.918238	-2.815211	0.899971
H	0.503464	3.084523	1.906357
H	1.955760	4.069606	-1.418949
H	3.323525	-2.236826	-1.565358
O	-1.058589	2.441958	2.864535
H	-0.506852	1.703968	3.288088
O	-3.371669	0.203153	3.276140
H	-2.733249	-0.500817	3.499187
H	-1.193357	3.117196	3.533470
H	-2.856037	1.015326	3.308610
O	1.487882	3.268878	-1.171620
H	1.381411	3.318508	-0.190064
O	1.361414	3.267402	1.489921
H	1.929979	2.538364	1.757937
O	2.902367	-3.015959	-1.122508
H	2.115350	-3.200093	-1.656565
O	1.910175	0.124961	1.541584
H	1.199318	0.123668	0.855935
H	2.200122	-0.811348	1.563579
O	-1.326794	-1.608500	3.755464
H	-1.022252	-2.152062	2.967342
H	-1.407786	-2.218357	4.491308
O	-1.471396	1.032531	-3.715990
H	-1.338813	1.855983	-3.151788
H	-1.747077	1.337240	-4.582852
O	2.241112	-2.575254	1.297087
H	2.830832	-3.109077	1.833639
H	2.508912	-2.747861	0.332237
O	0.492467	-2.889659	-2.688869
H	0.647461	-1.939936	-2.934878
H	0.337028	-3.372715	-3.502180
O	-3.732542	-0.073500	0.641596
H	-3.772847	0.013842	1.624773
H	-3.312197	-0.924826	0.496486
O	0.390764	0.560517	3.794988
H	-0.146406	-0.247507	3.900607
H	1.021230	0.367818	3.068849
O	-3.106555	-0.777396	-2.402450
H	-3.756832	-0.282032	-1.898672
H	-2.578592	-0.118362	-2.896102
O	0.073225	0.106222	-0.397603
H	-0.438520	-0.731969	-0.464988
H	-0.597670	0.806459	-0.237119
O	-1.122496	3.076395	-2.181772
H	-0.183170	3.172731	-1.933340
H	-1.562801	2.830038	-1.350043
O	-1.391623	-2.143398	-0.846686
H	-2.083084	-1.723440	-1.413544
H	-0.801344	-2.607058	-1.474187
O	0.883983	-0.291680	-3.038947
H	0.773364	-0.016837	-2.107104
H	0.148651	0.158744	-3.493815
O	3.780011	-0.821259	-2.391627
H	3.826126	-0.075152	-1.756618
H	3.040337	-0.591066	-2.964208
O	3.564767	1.235497	-0.612513
H	3.152809	0.857185	0.177914
H	2.906112	1.849289	-0.966993
O	-1.917991	1.861815	0.199630
H	-2.645837	1.202053	0.299861
H	-1.728036	2.192225	1.092241

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.969299
O1	H2	0.977676
H4	O15	0.971052
H5	O13	0.959816
H6	O17	0.990221
O7	H11	0.959991
O7	H8	1.014120
O9	H12	0.962578
O9	H10	0.976168
O13	H14	0.988560
O15	H16	0.962598
O17	H18	0.968771
O19	H20	0.987641
O19	H21	0.980422
O22	H23	1.004660
O22	H24	0.959141
O25	H26	1.006963
O25	H27	0.959321
O28	H30	1.016093
O28	H29	0.959492
O31	H32	0.993236
O31	H33	0.958634
O34	H35	0.987872
O34	H36	0.960470
O37	H38	0.976017
O37	H39	0.980764
O40	H41	0.960228
O40	H42	0.978143
O43	H45	0.982948
O43	H44	0.984372
O46	H47	0.976387
O46	H48	0.972797
O49	H50	0.987831
O49	H51	0.978349
O52	H53	0.977807
O52	H54	0.974936
O55	H57	0.963304
O55	H56	0.980836
O58	H59	0.968300
O58	H60	0.967586
O61	H63	0.970571
O61	H62	0.987467

Total SCF energy

	Value	Units
Total Energy	-1602.00788133	Eh
Nuclear Repulsion	2624.44994955	Eh
Electronic Energy	-4226.45783088	Eh
One Electron Energy	-7446.70190651	Eh
Two Electron Energy	3220.24407563	Eh
Potential Energy	-3194.09671364	Eh
Kinetic Energy	1592.08883231	Eh
Virial Ratio	2.00623021

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.05173	-0.02375	-1.07549
y	0.25791	0.05073	0.30864
z	0.37443	-0.16436	0.21006
μ [Debye]			2.89369

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.00788133	Eh
Dispersion correction	-0.03209317	Eh
Final Single Point Energy	-1601.8303518	Eh
Nuclear Repulsion	2624.44994955	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/gas CONF8_orca
O	-0.483412	-2.995402	1.744855
H	0.476755	-2.903500	1.584694
H	-0.918771	-2.818336	0.897216
H	0.505612	3.088022	1.905968
H	1.951372	4.071590	-1.424291
H	3.325758	-2.238964	-1.566148
O	-1.054701	2.442765	2.860737
H	-0.503576	1.704092	3.284166
O	-3.368795	0.203683	3.277730
H	-2.729562	-0.500263	3.499109
H	-1.190449	3.116642	3.530606
H	-2.853892	1.016175	3.311571
O	1.485216	3.270931	-1.173614
H	1.381036	3.322951	-0.192062
O	1.362411	3.273598	1.488600
H	1.934637	2.548930	1.759663
O	2.904008	-3.017056	-1.122229
H	2.117786	-3.202363	-1.657024
O	1.909431	0.122224	1.541197
H	1.197498	0.122330	0.856828
H	2.198058	-0.814437	1.561975
O	-1.324912	-1.607984	3.751204
H	-1.020940	-2.153058	2.963623
H	-1.405576	-2.216925	4.488031
O	-1.470585	1.031757	-3.713356
H	-1.337202	1.854876	-3.148613
H	-1.745766	1.336963	-4.580055
O	2.238512	-2.577575	1.297400
H	2.826581	-3.111668	1.835239
H	2.509543	-2.749986	0.333022
O	0.493757	-2.889299	-2.688085
H	0.651625	-1.940641	-2.935735
H	0.339537	-3.373380	-3.501237
O	-3.736037	-0.071224	0.643737
H	-3.776051	0.011816	1.627149
H	-3.317251	-0.922811	0.495186
O	0.392853	0.560093	3.792143
H	-0.144456	-0.248013	3.895722
H	1.022842	0.369112	3.064676
O	-3.106953	-0.777066	-2.402359
H	-3.758276	-0.280688	-1.900576
H	-2.578418	-0.119022	-2.896617
O	0.070894	0.105259	-0.397468
H	-0.442245	-0.731903	-0.463277
H	-0.598458	0.806133	-0.234488
O	-1.124279	3.076842	-2.179817
H	-0.185276	3.177267	-1.932449
H	-1.563142	2.832126	-1.346822
O	-1.392098	-2.144580	-0.848060
H	-2.085504	-1.725347	-1.412699
H	-0.803593	-2.608438	-1.476685
O	0.885057	-0.291813	-3.037673
H	0.774276	-0.016041	-2.106378
H	0.148613	0.157263	-3.492333
O	3.783058	-0.821167	-2.386748
H	3.824778	-0.077350	-1.748885
H	3.045131	-0.591340	-2.961483
O	3.562076	1.236823	-0.609410
H	3.149586	0.856442	0.179887
H	2.902813	1.849147	-0.964645
O	-1.919827	1.861161	0.200090
H	-2.648321	1.202351	0.300841
H	-1.728759	2.191504	1.092524

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.969217
O1	H2	0.977762
H4	O15	0.970947
H5	O13	0.959789
H6	O17	0.990133
O7	H11	0.959824
O7	H8	1.014233
O9	H12	0.962504
O9	H10	0.976303
O13	H14	0.988435
O15	H16	0.962321
O17	H18	0.968757
O19	H20	0.987527
O19	H21	0.980342
O22	H23	1.004882
O22	H24	0.959286
O25	H26	1.007100
O25	H27	0.959188
O28	H30	1.016469
O28	H29	0.959349
O31	H32	0.993078
O31	H33	0.958819
O34	H35	0.987723
O34	H36	0.960546
O37	H38	0.975943
O37	H39	0.981106
O40	H41	0.960416
O40	H42	0.978091
O43	H45	0.982761
O43	H44	0.984115
O46	H47	0.976219
O46	H48	0.972814
O49	H50	0.987616
O49	H51	0.978096
O52	H53	0.977565
O52	H54	0.975056
O55	H57	0.963160
O55	H56	0.980751
O58	H59	0.968415
O58	H60	0.967347
O61	H63	0.970604
O61	H62	0.987363

Total SCF energy

	Value	Units
Total Energy	-1602.00785022	Eh
Nuclear Repulsion	2624.46783209	Eh
Electronic Energy	-4226.47568231	Eh
One Electron Energy	-7446.75637426	Eh
Two Electron Energy	3220.28069195	Eh
Potential Energy	-3194.10177124	Eh
Kinetic Energy	1592.09392103	Eh
Virial Ratio	2.00622698

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.05127	-0.02004	-1.07131
y	0.25580	0.05119	0.30699
z	0.37244	-0.16568	0.20676
μ [Debye]			2.88100

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.00785022	Eh
Dispersion correction	-0.03208722	Eh
Final Single Point Energy	-1601.83036136	Eh
Nuclear Repulsion	2624.46783209	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/gas CONF8_orca
O	-0.484330	-2.998322	1.743046
H	0.475833	-2.905872	1.582921
H	-0.919806	-2.820473	0.895582
H	0.506597	3.090560	1.904741
H	1.949681	4.073214	-1.426916
H	3.327003	-2.239552	-1.563657
O	-1.051441	2.444008	2.858732
H	-0.500405	1.704910	3.281821
O	-3.367670	0.203040	3.279322
H	-2.727337	-0.500949	3.497738
H	-1.187516	3.117359	3.529028
H	-2.853020	1.015608	3.312176
O	1.483665	3.272941	-1.174809
H	1.380345	3.325987	-0.193238
O	1.363008	3.279282	1.487641
H	1.938050	2.557281	1.759624
O	2.905698	-3.018904	-1.121425
H	2.119275	-3.203101	-1.656359
O	1.909640	0.120266	1.539717
H	1.196265	0.120310	0.856844
H	2.195368	-0.817292	1.563071
O	-1.322886	-1.608149	3.748355
H	-1.019983	-2.153741	2.960495
H	-1.403440	-2.216801	4.485423
O	-1.469728	1.031491	-3.711370
H	-1.336193	1.854642	-3.146605
H	-1.744613	1.336713	-4.578143
O	2.237155	-2.579843	1.297254
H	2.824548	-3.113870	1.835952
H	2.509318	-2.752380	0.333175
O	0.496359	-2.890085	-2.688114
H	0.648172	-1.940307	-2.935273
H	0.341510	-3.373938	-3.501253
O	-3.739447	-0.070061	0.644798
H	-3.777082	0.013874	1.628217
H	-3.320661	-0.921550	0.495950
O	0.394666	0.560395	3.789416
H	-0.143030	-0.247443	3.893270
H	1.024392	0.368598	3.061694
O	-3.107810	-0.776838	-2.402599
H	-3.759435	-0.280205	-1.901542
H	-2.577984	-0.118886	-2.895642
O	0.069138	0.104710	-0.396658
H	-0.443770	-0.732475	-0.463298
H	-0.600516	0.805435	-0.234281
O	-1.125965	3.077362	-2.178683
H	-0.186899	3.177094	-1.931462
H	-1.564723	2.831719	-1.345867
O	-1.392877	-2.146214	-0.849153
H	-2.086394	-1.726027	-1.412915
H	-0.803619	-2.608053	-1.478598
O	0.886656	-0.292201	-3.036528
H	0.775396	-0.016865	-2.105216
H	0.150611	0.157673	-3.491068
O	3.784188	-0.821409	-2.382967
H	3.825361	-0.076029	-1.746911
H	3.048171	-0.591483	-2.960134
O	3.559577	1.236441	-0.606756
H	3.146234	0.857464	0.182817
H	2.901330	1.849275	-0.963047
O	-1.921296	1.861049	0.200732
H	-2.650341	1.202887	0.301894
H	-1.728957	2.190965	1.093087

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.969260
O1	H2	0.977804
H4	O15	0.971096
H5	O13	0.959774
H6	O17	0.990180
O7	H11	0.959799
O7	H8	1.014352
O9	H12	0.962398
O9	H10	0.976387
O13	H14	0.988418
O15	H16	0.962254
O17	H18	0.968785
O19	H20	0.987532
O19	H21	0.980409
O22	H23	1.005059
O22	H24	0.959279
O25	H26	1.007159
O25	H27	0.959176
O28	H30	1.016509
O28	H29	0.959380
O31	H32	0.993083
O31	H33	0.958795
O34	H35	0.987712
O34	H36	0.960506
O37	H38	0.975964
O37	H39	0.981285
O40	H41	0.960374
O40	H42	0.978114
O43	H45	0.982761
O43	H44	0.984070
O46	H47	0.976171
O46	H48	0.972847
O49	H50	0.987598
O49	H51	0.978121
O52	H53	0.977513
O52	H54	0.975067
O55	H57	0.963176
O55	H56	0.980741
O58	H59	0.968453
O58	H60	0.967366
O61	H63	0.970637
O61	H62	0.987379

Total SCF energy

	Value	Units
Total Energy	-1602.00780379	Eh
Nuclear Repulsion	2624.31454417	Eh
Electronic Energy	-4226.32234796	Eh
One Electron Energy	-7446.44273757	Eh
Two Electron Energy	3220.12038961	Eh
Potential Energy	-3194.10269936	Eh
Kinetic Energy	1592.09489557	Eh
Virial Ratio	2.00622633

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.05282	-0.01723	-1.07005
y	0.26333	0.04967	0.31299
z	0.36973	-0.16517	0.20456
μ [Debye]			2.88113

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.00780379	Eh
Dispersion correction	-0.03208166	Eh
Final Single Point Energy	-1601.83036551	Eh
Nuclear Repulsion	2624.31454417	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/gas CONF8_orca
O	-0.484330	-2.998322	1.743046
H	0.475833	-2.905872	1.582921
H	-0.919806	-2.820473	0.895582
H	0.506597	3.090560	1.904741
H	1.949681	4.073214	-1.426916
H	3.327003	-2.239552	-1.563657
O	-1.051441	2.444008	2.858732
H	-0.500405	1.704910	3.281821
O	-3.367670	0.203040	3.279322
H	-2.727337	-0.500949	3.497738
H	-1.187516	3.117359	3.529028
H	-2.853020	1.015608	3.312176
O	1.483665	3.272941	-1.174809
H	1.380345	3.325987	-0.193238
O	1.363008	3.279282	1.487641
H	1.938050	2.557281	1.759624
O	2.905698	-3.018904	-1.121425
H	2.119275	-3.203101	-1.656359
O	1.909640	0.120266	1.539717
H	1.196265	0.120310	0.856844
H	2.195368	-0.817292	1.563071
O	-1.322886	-1.608149	3.748355
H	-1.019983	-2.153741	2.960495
H	-1.403440	-2.216801	4.485423
O	-1.469728	1.031491	-3.711370
H	-1.336193	1.854642	-3.146605
H	-1.744613	1.336713	-4.578143
O	2.237155	-2.579843	1.297254
H	2.824548	-3.113870	1.835952
H	2.509318	-2.752380	0.333175
O	0.496359	-2.890085	-2.688114
H	0.648172	-1.940307	-2.935273
H	0.341510	-3.373938	-3.501253
O	-3.739447	-0.070061	0.644798
H	-3.777082	0.013874	1.628217
H	-3.320661	-0.921550	0.495950
O	0.394666	0.560395	3.789416
H	-0.143030	-0.247443	3.893270
H	1.024392	0.368598	3.061694
O	-3.107810	-0.776838	-2.402599
H	-3.759435	-0.280205	-1.901542
H	-2.577984	-0.118886	-2.895642
O	0.069138	0.104710	-0.396658
H	-0.443770	-0.732475	-0.463298
H	-0.600516	0.805435	-0.234281
O	-1.125965	3.077362	-2.178683
H	-0.186899	3.177094	-1.931462
H	-1.564723	2.831719	-1.345867
O	-1.392877	-2.146214	-0.849153
H	-2.086394	-1.726027	-1.412915
H	-0.803619	-2.608053	-1.478598
O	0.886656	-0.292201	-3.036528
H	0.775396	-0.016865	-2.105216
H	0.150611	0.157673	-3.491068
O	3.784188	-0.821409	-2.382967
H	3.825361	-0.076029	-1.746911
H	3.048171	-0.591483	-2.960134
O	3.559577	1.236441	-0.606756
H	3.146234	0.857464	0.182817
H	2.901330	1.849275	-0.963047
O	-1.921296	1.861049	0.200732
H	-2.650341	1.202887	0.301894
H	-1.728957	2.190965	1.093087

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.969260
O1	H2	0.977804
H4	O15	0.971096
H5	O13	0.959774
H6	O17	0.990180
O7	H11	0.959799
O7	H8	1.014352
O9	H12	0.962398
O9	H10	0.976387
O13	H14	0.988418
O15	H16	0.962254
O17	H18	0.968785
O19	H20	0.987532
O19	H21	0.980409
O22	H23	1.005059
O22	H24	0.959279
O25	H26	1.007159
O25	H27	0.959176
O28	H30	1.016509
O28	H29	0.959380
O31	H32	0.993083
O31	H33	0.958795
O34	H35	0.987712
O34	H36	0.960506
O37	H38	0.975964
O37	H39	0.981285
O40	H41	0.960374
O40	H42	0.978114
O43	H45	0.982761
O43	H44	0.984070
O46	H47	0.976171
O46	H48	0.972847
O49	H50	0.987598
O49	H51	0.978121
O52	H53	0.977513
O52	H54	0.975067
O55	H57	0.963176
O55	H56	0.980741
O58	H59	0.968453
O58	H60	0.967366
O61	H63	0.970637
O61	H62	0.987379

Total SCF energy

	Value	Units
Total Energy	-1602.00779318	Eh
Nuclear Repulsion	2624.31454417	Eh
Electronic Energy	-4226.32233736	Eh
One Electron Energy	-7446.44231219	Eh
Two Electron Energy	3220.11997483	Eh
Potential Energy	-3194.10203734	Eh
Kinetic Energy	1592.09424415	Eh
Virial Ratio	2.00622674

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.05282	-0.01721	-1.07003
y	0.26333	0.04963	0.31295
z	0.36973	-0.16513	0.20460
μ [Debye]			2.88107

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.00779318	Eh
Dispersion correction	-0.03208166	Eh
Final Single Point Energy	-1601.8303549	Eh
Nuclear Repulsion	2624.31454417	Eh

Report data

This HTML file

Title:	/21H2O/21-agua/Neutral/gas CONF8_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495660
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H42O21
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges