/21H2O/21-agua/Neutral/gas CONF152

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/gas CONF152_orca
O	1.673429	2.470212	0.612946
H	1.613568	2.062431	-0.288061
H	2.577278	2.253443	0.929019
H	-1.480013	3.430324	1.611699
H	-0.885606	2.829239	-2.840601
H	-2.165620	-3.112462	-0.210611
O	3.010989	-1.142810	-2.051958
H	2.677236	-0.233199	-2.120663
O	1.596508	-3.901075	1.060523
H	2.246190	-3.190000	0.979816
H	2.305155	-1.669062	-2.461569
H	1.126942	-3.723415	1.893059
O	-0.347662	2.232396	-3.438678
H	-0.107162	2.754599	-4.205895
O	-2.057505	2.708009	1.906470
H	-1.442663	1.997985	2.157768
O	-2.990495	-2.754918	0.155266
H	-3.164541	-1.964641	-0.383277
O	-0.284458	-3.078012	-0.638857
H	0.034330	-3.019692	-1.560631
H	0.413262	-3.516835	-0.093214
O	1.594469	-0.736521	3.636401
H	2.389155	-0.939127	3.137059
H	1.087689	-1.576069	3.653284
O	-1.662755	3.767156	-1.807340
H	-1.103161	4.085124	-1.080323
H	-2.384666	3.279247	-1.370786
O	0.043922	0.819233	2.082510
H	0.655386	1.447056	1.636246
H	0.583777	0.336744	2.752723
O	-0.264669	-0.487749	-0.215962
H	-0.254680	-0.158682	0.711415
H	-0.254845	-1.482311	-0.248836
O	-3.445684	2.243210	-0.276205
H	-2.963700	2.357019	0.588706
H	-4.342860	2.547847	-0.127146
O	2.863587	-1.211383	0.588853
H	1.953792	-0.895914	0.600458
H	3.046681	-1.286174	-0.388931
O	1.368586	1.126746	-1.664500
H	0.739517	0.490887	-1.261369
H	0.867861	1.573671	-2.379331
O	-2.136919	-1.997159	2.529707
H	-2.517782	-2.291608	1.658032
H	-2.148193	-1.037475	2.525458
O	0.583770	-2.308140	-3.133039
H	0.597608	-2.882382	-3.900887
H	-0.080897	-1.592649	-3.340768
O	-0.156365	4.394979	0.564866
H	0.144498	5.277599	0.787177
H	0.628559	3.801532	0.613449
O	-1.250076	-0.492713	-3.665066
H	-0.958493	0.430404	-3.727052
H	-1.937574	-0.483617	-2.974364
O	3.995463	1.274348	1.303964
H	4.382325	1.217009	2.178593
H	3.749770	0.365101	1.049144
O	0.120658	-2.984430	3.305750
H	-0.078689	-3.572949	4.036886
H	-0.761719	-2.631824	2.982702
O	-2.753537	-0.298951	-1.296771
H	-3.171983	0.538683	-1.035346
H	-1.868843	-0.271038	-0.878731

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	H2	0.990799
O1	H3	0.981750
H4	O15	0.970632
H5	O13	1.001649
H6	O17	0.970630
O7	H11	0.971043
O7	H8	0.971341
O9	H10	0.966555
O9	H12	0.972199
O13	H14	0.958727
O15	H16	0.972273
O17	H18	0.972038
O19	H20	0.977085
O19	H21	0.988486
O22	H24	0.980791
O22	H23	0.960165
O25	H26	0.970980
O25	H27	0.974572
O28	H29	0.983464
O28	H30	0.986623
O31	H32	0.984080
O31	H33	0.995154
O34	H35	0.996660
O34	H36	0.959139
O37	H38	0.963007
O37	H39	0.997586
O40	H42	0.980536
O40	H41	0.981101
O43	H45	0.959760
O43	H44	0.995778
O46	H47	0.958924
O46	H48	0.998429
O49	H50	0.958623
O49	H51	0.985213
O52	H54	0.974580
O52	H53	0.970056
O55	H56	0.958084
O55	H57	0.975719
O58	H59	0.959507
O58	H60	1.003633
O61	H63	0.978887
O61	H62	0.972148

Total SCF energy

	Value	Units
Total Energy	-1602.01261535	Eh
Nuclear Repulsion	2626.41233301	Eh
Electronic Energy	-4228.42494836	Eh
One Electron Energy	-7450.70194995	Eh
Two Electron Energy	3222.27700159	Eh
Potential Energy	-3194.09736461	Eh
Kinetic Energy	1592.08474926	Eh
Virial Ratio	2.00623576

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.61959	-0.14459	0.47499
y	1.88110	-0.11559	1.76551
z	0.40498	-0.03242	0.37256
μ [Debye]			4.74264

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.01261535	Eh
Dispersion correction	-0.03233065	Eh
Final Single Point Energy	-1601.83171906	Eh
Nuclear Repulsion	2626.41233301	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/gas CONF152_orca
O	1.672559	2.469434	0.613226
H	1.612891	2.062402	-0.288184
H	2.576579	2.252732	0.929125
H	-1.479998	3.430469	1.611615
H	-0.885100	2.829447	-2.840751
H	-2.166068	-3.111898	-0.210665
O	3.011410	-1.141529	-2.052126
H	2.676786	-0.232298	-2.121374
O	1.596684	-3.901481	1.060926
H	2.245542	-3.189776	0.979011
H	2.306156	-1.668567	-2.461927
H	1.127170	-3.723244	1.893546
O	-0.346921	2.232664	-3.438749
H	-0.106498	2.754967	-4.205988
O	-2.057569	2.708037	1.906054
H	-1.442897	1.998034	2.157739
O	-2.990668	-2.753286	0.155580
H	-3.164790	-1.963280	-0.383155
O	-0.284602	-3.078336	-0.638017
H	0.033832	-3.019899	-1.560051
H	0.413575	-3.517057	-0.092900
O	1.595292	-0.736314	3.634976
H	2.388685	-0.938968	3.133482
H	1.088592	-1.575979	3.653013
O	-1.662518	3.767068	-1.807362
H	-1.103180	4.084885	-1.080004
H	-2.384774	3.279190	-1.371155
O	0.043103	0.819260	2.083122
H	0.654382	1.447103	1.636830
H	0.583161	0.336479	2.752946
O	-0.264128	-0.488227	-0.215520
H	-0.255253	-0.159239	0.711897
H	-0.254529	-1.482777	-0.248478
O	-3.445251	2.243195	-0.276592
H	-2.963143	2.357137	0.588360
H	-4.342629	2.547056	-0.127322
O	2.863900	-1.206553	0.588135
H	1.952007	-0.897346	0.601322
H	3.040455	-1.294202	-0.389852
O	1.368421	1.126757	-1.664410
H	0.739280	0.490842	-1.261620
H	0.867968	1.573771	-2.379392
O	-2.135241	-1.996975	2.529836
H	-2.517907	-2.292937	1.658786
H	-2.147038	-1.038081	2.523854
O	0.584029	-2.307687	-3.131848
H	0.597794	-2.882385	-3.899494
H	-0.080613	-1.592251	-3.339868
O	-0.156820	4.394526	0.565254
H	0.144539	5.276951	0.786992
H	0.628300	3.801124	0.611850
O	-1.249693	-0.492135	-3.664674
H	-0.958341	0.431093	-3.727130
H	-1.937065	-0.482931	-2.973723
O	3.994698	1.274996	1.304551
H	4.380777	1.217206	2.179282
H	3.749108	0.365857	1.049321
O	0.121872	-2.985112	3.306581
H	-0.077668	-3.573422	4.037766
H	-0.760428	-2.632484	2.982870
O	-2.752424	-0.298366	-1.296353
H	-3.170409	0.539507	-1.035346
H	-1.867022	-0.269837	-0.879813

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	H2	0.990846
O1	H3	0.981837
H4	O15	0.970665
H5	O13	1.001693
H6	O17	0.970929
O7	H11	0.971128
O7	H8	0.971324
O9	H10	0.966566
O9	H12	0.972352
O13	H14	0.958780
O15	H16	0.972251
O17	H18	0.971938
O19	H20	0.977221
O19	H21	0.988473
O22	H24	0.980871
O22	H23	0.960228
O25	H26	0.971039
O25	H27	0.974656
O28	H29	0.983374
O28	H30	0.986613
O31	H32	0.984080
O31	H33	0.995142
O34	H35	0.996771
O34	H36	0.959114
O37	H38	0.962981
O37	H39	0.997654
O40	H42	0.980548
O40	H41	0.981043
O43	H45	0.958985
O43	H44	0.996371
O46	H47	0.959035
O46	H48	0.998434
O49	H50	0.958467
O49	H51	0.985246
O52	H54	0.974668
O52	H53	0.970122
O55	H56	0.957889
O55	H57	0.975700
O58	H59	0.959456
O58	H60	1.003787
O61	H63	0.978906
O61	H62	0.972043

Total SCF energy

	Value	Units
Total Energy	-1602.01267634	Eh
Nuclear Repulsion	2626.66239848	Eh
Electronic Energy	-4228.67507482	Eh
One Electron Energy	-7451.19982489	Eh
Two Electron Energy	3222.52475007	Eh
Potential Energy	-3194.09747364	Eh
Kinetic Energy	1592.08479729	Eh
Virial Ratio	2.00623577

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.60759	-0.14325	0.46434
y	1.86242	-0.11266	1.74976
z	0.39640	-0.03107	0.36533
μ [Debye]			4.69425

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.01267634	Eh
Dispersion correction	-0.03233927	Eh
Final Single Point Energy	-1601.83172246	Eh
Nuclear Repulsion	2626.66239848	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/gas CONF152_orca
O	1.671770	2.468694	0.613118
H	1.612359	2.061675	-0.288355
H	2.575577	2.251301	0.929493
H	-1.479809	3.430596	1.611132
H	-0.884606	2.829755	-2.841066
H	-2.166552	-3.111172	-0.210423
O	3.010724	-1.142428	-2.052231
H	2.676660	-0.232904	-2.120964
O	1.597031	-3.901002	1.061172
H	2.245835	-3.189228	0.979903
H	2.304550	-1.668880	-2.461125
H	1.127512	-3.723510	1.894120
O	-0.346362	2.232992	-3.439073
H	-0.105733	2.755479	-4.206168
O	-2.057683	2.708294	1.905421
H	-1.443367	1.998189	2.157680
O	-2.991024	-2.751791	0.155806
H	-3.164598	-1.961469	-0.382569
O	-0.284896	-3.078718	-0.637249
H	0.033683	-3.020281	-1.559328
H	0.413141	-3.517732	-0.092237
O	1.596030	-0.736218	3.633135
H	2.388273	-0.938730	3.129663
H	1.089721	-1.576132	3.652445
O	-1.662345	3.766966	-1.807619
H	-1.103239	4.084797	-1.080035
H	-2.384844	3.279162	-1.371593
O	0.042052	0.819436	2.083646
H	0.653203	1.447032	1.636908
H	0.582490	0.336469	2.753030
O	-0.263415	-0.488776	-0.215134
H	-0.255477	-0.159590	0.712227
H	-0.255299	-1.483325	-0.247861
O	-3.444718	2.243165	-0.277101
H	-2.962593	2.357371	0.587939
H	-4.342349	2.546190	-0.127745
O	2.860948	-1.209786	0.588053
H	1.951010	-0.894962	0.598575
H	3.044565	-1.285531	-0.389548
O	1.368468	1.126676	-1.664938
H	0.739590	0.490737	-1.261925
H	0.867808	1.573740	-2.379741
O	-2.133477	-1.997122	2.529579
H	-2.517630	-2.293108	1.658703
H	-2.145506	-1.038699	2.523149
O	0.583472	-2.307844	-3.130673
H	0.597519	-2.882497	-3.898424
H	-0.080577	-1.591976	-3.339087
O	-0.157080	4.394048	0.564579
H	0.144446	5.276211	0.786729
H	0.627677	3.800210	0.612514
O	-1.249162	-0.491440	-3.664427
H	-0.957755	0.431794	-3.727273
H	-1.936564	-0.481937	-2.973424
O	3.992447	1.273279	1.304791
H	4.378199	1.215492	2.179546
H	3.746103	0.364147	1.049618
O	0.123124	-2.986035	3.306958
H	-0.076153	-3.573962	4.038491
H	-0.759271	-2.633368	2.983207
O	-2.750941	-0.297365	-1.296558
H	-3.168924	0.540333	-1.035161
H	-1.865920	-0.269468	-0.879106

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	H2	0.990882
O1	H3	0.981947
H4	O15	0.970703
H5	O13	1.001721
H6	O17	0.971099
O7	H11	0.971096
O7	H8	0.971369
O9	H10	0.966527
O9	H12	0.972499
O13	H14	0.958817
O15	H16	0.972249
O17	H18	0.971897
O19	H20	0.977311
O19	H21	0.988447
O22	H24	0.980906
O22	H23	0.960283
O25	H26	0.971079
O25	H27	0.974719
O28	H29	0.983340
O28	H30	0.986613
O31	H32	0.984086
O31	H33	0.995120
O34	H35	0.996886
O34	H36	0.959100
O37	H38	0.962918
O37	H39	0.997575
O40	H42	0.980546
O40	H41	0.980982
O43	H45	0.958520
O43	H44	0.996798
O46	H47	0.959096
O46	H48	0.998431
O49	H50	0.958374
O49	H51	0.985284
O52	H54	0.974729
O52	H53	0.970169
O55	H56	0.957779
O55	H57	0.975869
O58	H59	0.959432
O58	H60	1.003897
O61	H63	0.978931
O61	H62	0.971996

Total SCF energy

	Value	Units
Total Energy	-1602.01279918	Eh
Nuclear Repulsion	2627.01934530	Eh
Electronic Energy	-4229.03214448	Eh
One Electron Energy	-7451.91258926	Eh
Two Electron Energy	3222.88044478	Eh
Potential Energy	-3194.09717912	Eh
Kinetic Energy	1592.08437994	Eh
Virial Ratio	2.00623611

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.61031	-0.14323	0.46708
y	1.87462	-0.11410	1.76051
z	0.39904	-0.03241	0.36663
μ [Debye]			4.72254

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.01279918	Eh
Dispersion correction	-0.03235082	Eh
Final Single Point Energy	-1601.83173244	Eh
Nuclear Repulsion	2627.0193453	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/gas CONF152_orca
O	1.670647	2.468138	0.613131
H	1.611637	2.061045	-0.288335
H	2.574241	2.250355	0.930076
H	-1.479844	3.430677	1.610387
H	-0.884150	2.830089	-2.841378
H	-2.167056	-3.110440	-0.209722
O	3.010593	-1.142130	-2.052364
H	2.676619	-0.232589	-2.121425
O	1.597042	-3.901335	1.061675
H	2.245444	-3.189264	0.979650
H	2.304365	-1.668601	-2.461234
H	1.128260	-3.723813	1.895039
O	-0.345656	2.233529	-3.439392
H	-0.104712	2.756269	-4.206205
O	-2.058115	2.708741	1.904856
H	-1.444235	1.998426	2.157716
O	-2.991340	-2.750577	0.156220
H	-3.163911	-1.959660	-0.381706
O	-0.285706	-3.079269	-0.636331
H	0.033504	-3.020273	-1.558157
H	0.412346	-3.518028	-0.091039
O	1.597134	-0.736393	3.630765
H	2.387878	-0.938771	3.124858
H	1.091123	-1.576412	3.651338
O	-1.662071	3.766985	-1.808038
H	-1.103066	4.084735	-1.080327
H	-2.384631	3.279177	-1.372108
O	0.040606	0.819624	2.084300
H	0.651733	1.446767	1.636856
H	0.581631	0.336311	2.753025
O	-0.262591	-0.489452	-0.214435
H	-0.255526	-0.160156	0.712867
H	-0.254557	-1.484084	-0.247003
O	-3.444051	2.243224	-0.277603
H	-2.962236	2.357843	0.587661
H	-4.342053	2.545293	-0.128483
O	2.859850	-1.207582	0.587423
H	1.948822	-0.895678	0.597424
H	3.042696	-1.286813	-0.390108
O	1.368344	1.126664	-1.665281
H	0.739586	0.490622	-1.262378
H	0.867788	1.573778	-2.380184
O	-2.131710	-1.997913	2.529057
H	-2.516268	-2.291885	1.657662
H	-2.143258	-1.039221	2.523973
O	0.583261	-2.307817	-3.129335
H	0.597284	-2.882498	-3.897022
H	-0.080418	-1.591659	-3.337983
O	-0.157439	4.393581	0.564001
H	0.144295	5.275662	0.786423
H	0.626984	3.799348	0.613007
O	-1.248381	-0.490712	-3.664081
H	-0.956735	0.432408	-3.727436
H	-1.935646	-0.480684	-2.972909
O	3.990374	1.273067	1.305435
H	4.374914	1.214517	2.180753
H	3.744077	0.364189	1.049160
O	0.124381	-2.987007	3.307319
H	-0.074535	-3.574597	4.039235
H	-0.758037	-2.634396	2.983629
O	-2.749481	-0.296241	-1.296733
H	-3.167153	0.541609	-1.035020
H	-1.864861	-0.269515	-0.878266

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	H2	0.990882
O1	H3	0.982021
H4	O15	0.970722
H5	O13	1.001739
H6	O17	0.971009
O7	H11	0.971136
O7	H8	0.971377
O9	H10	0.966539
O9	H12	0.972505
O13	H14	0.958808
O15	H16	0.972283
O17	H18	0.971954
O19	H20	0.977312
O19	H21	0.988499
O22	H23	0.960299
O22	H24	0.980868
O25	H26	0.971090
O25	H27	0.974723
O28	H29	0.983357
O28	H30	0.986657
O31	H32	0.984060
O31	H33	0.995197
O34	H35	0.996978
O34	H36	0.959109
O37	H38	0.962993
O37	H39	0.997636
O40	H42	0.980588
O40	H41	0.980927
O43	H45	0.958775
O43	H44	0.996812
O46	H47	0.959061
O46	H48	0.998442
O49	H50	0.958427
O49	H51	0.985309
O52	H54	0.974758
O52	H53	0.970166
O55	H56	0.957852
O55	H57	0.975909
O58	H59	0.959443
O58	H60	1.003878
O61	H63	0.978970
O61	H62	0.972078

Total SCF energy

	Value	Units
Total Energy	-1602.01289577	Eh
Nuclear Repulsion	2627.35060106	Eh
Electronic Energy	-4229.36349683	Eh
One Electron Energy	-7452.56815576	Eh
Two Electron Energy	3223.20465893	Eh
Potential Energy	-3194.09766887	Eh
Kinetic Energy	1592.08477310	Eh
Virial Ratio	2.00623593

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.60842	-0.14323	0.46519
y	1.86934	-0.11393	1.75541
z	0.40048	-0.03359	0.36689
μ [Debye]			4.70918

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.01289577	Eh
Dispersion correction	-0.03236285	Eh
Final Single Point Energy	-1601.83173784	Eh
Nuclear Repulsion	2627.35060106	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/gas CONF152_orca
O	1.666901	2.466275	0.613749
H	1.608942	2.060318	-0.288314
H	2.570267	2.247712	0.931495
H	-1.480902	3.431381	1.608869
H	-0.882609	2.831354	-2.842295
H	-2.169085	-3.108584	-0.209076
O	3.010557	-1.141419	-2.053251
H	2.676694	-0.231864	-2.123035
O	1.597139	-3.902210	1.062790
H	2.244725	-3.189548	0.979850
H	2.303704	-1.668144	-2.460920
H	1.129444	-3.725117	1.896929
O	-0.343539	2.235117	-3.440253
H	-0.101569	2.758391	-4.206366
O	-2.059860	2.709992	1.903521
H	-1.446760	1.999484	2.157966
O	-2.991484	-2.745809	0.158041
H	-3.163084	-1.955276	-0.380859
O	-0.287485	-3.080805	-0.633431
H	0.031346	-3.021125	-1.555389
H	0.411181	-3.519448	-0.088732
O	1.600829	-0.737001	3.623828
H	2.387176	-0.939140	3.110870
H	1.095481	-1.577194	3.648348
O	-1.660995	3.767307	-1.809150
H	-1.102197	4.084438	-1.080941
H	-2.383872	3.279487	-1.373722
O	0.036548	0.819782	2.086362
H	0.646793	1.446792	1.637407
H	0.579868	0.336069	2.753042
O	-0.259535	-0.491694	-0.211740
H	-0.256368	-0.161756	0.715312
H	-0.255472	-1.486528	-0.243676
O	-3.442413	2.243368	-0.279152
H	-2.961414	2.358982	0.586732
H	-4.341397	2.542893	-0.130726
O	2.855845	-1.204995	0.585264
H	1.943741	-0.895764	0.592727
H	3.039492	-1.288236	-0.391995
O	1.368073	1.126636	-1.666118
H	0.739572	0.490260	-1.263753
H	0.867720	1.574485	-2.380863
O	-2.126128	-1.999329	2.529009
H	-2.512569	-2.291950	1.657769
H	-2.136923	-1.040271	2.524639
O	0.582856	-2.307511	-3.125266
H	0.596843	-2.882752	-3.892490
H	-0.080004	-1.590838	-3.335023
O	-0.158872	4.392182	0.564472
H	0.144016	5.274228	0.785760
H	0.625899	3.797849	0.609233
O	-1.246257	-0.488882	-3.662448
H	-0.954314	0.433998	-3.727860
H	-1.932822	-0.477280	-2.970439
O	3.984148	1.271699	1.307227
H	4.365055	1.212040	2.184172
H	3.736445	0.363355	1.049734
O	0.128473	-2.989600	3.308854
H	-0.070201	-3.576455	4.041431
H	-0.753691	-2.637126	2.984444
O	-2.745496	-0.293716	-1.295301
H	-3.161470	0.545520	-1.034552
H	-1.859171	-0.266904	-0.880377

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	H2	0.990898
O1	H3	0.982244
H4	O15	0.970780
H5	O13	1.001823
H6	O17	0.970938
O7	H11	0.971223
O7	H8	0.971403
O9	H10	0.966506
O9	H12	0.972568
O13	H14	0.958798
O15	H16	0.972345
O17	H18	0.972009
O19	H20	0.977354
O19	H21	0.988554
O22	H23	0.960379
O22	H24	0.980766
O25	H26	0.971141
O25	H27	0.974739
O28	H29	0.983413
O28	H30	0.986731
O31	H32	0.984020
O31	H33	0.995355
O34	H35	0.997237
O34	H36	0.959123
O37	H38	0.963127
O37	H39	0.997843
O40	H42	0.980705
O40	H41	0.980758
O43	H45	0.959129
O43	H44	0.997007
O46	H47	0.959026
O46	H48	0.998500
O49	H50	0.958496
O49	H51	0.985444
O52	H54	0.974876
O52	H53	0.970163
O55	H56	0.957957
O55	H57	0.976088
O58	H59	0.959447
O58	H60	1.003839
O61	H63	0.979006
O61	H62	0.972287

Total SCF energy

	Value	Units
Total Energy	-1602.01316668	Eh
Nuclear Repulsion	2628.30358059	Eh
Electronic Energy	-4230.31674727	Eh
One Electron Energy	-7454.46459120	Eh
Two Electron Energy	3224.14784393	Eh
Potential Energy	-3194.09703523	Eh
Kinetic Energy	1592.08386855	Eh
Virial Ratio	2.00623667

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.59922	-0.14328	0.45594
y	1.86363	-0.11232	1.75131
z	0.38398	-0.03258	0.35140
μ [Debye]			4.68576

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.01316668	Eh
Dispersion correction	-0.0323959	Eh
Final Single Point Energy	-1601.83174363	Eh
Nuclear Repulsion	2628.30358059	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/gas CONF152_orca
O	1.663862	2.465431	0.613788
H	1.606533	2.059904	-0.288442
H	2.566924	2.245968	0.932271
H	-1.481376	3.432381	1.607640
H	-0.881339	2.832821	-2.843441
H	-2.170817	-3.106894	-0.208329
O	3.011074	-1.141433	-2.054516
H	2.677443	-0.231781	-2.124086
O	1.597029	-3.903457	1.063280
H	2.243884	-3.190274	0.979526
H	2.303260	-1.668048	-2.460781
H	1.130103	-3.726632	1.897975
O	-0.341866	2.236591	-3.441130
H	-0.098848	2.760022	-4.206806
O	-2.061502	2.711761	1.902124
H	-1.449523	2.000932	2.158456
O	-2.992063	-2.741973	0.159213
H	-3.161590	-1.950688	-0.379339
O	-0.288962	-3.082127	-0.631262
H	0.030297	-3.021952	-1.553017
H	0.409509	-3.521113	-0.086526
O	1.604212	-0.737673	3.617626
H	2.387368	-0.940064	3.099849
H	1.099101	-1.577842	3.645402
O	-1.660295	3.767756	-1.810669
H	-1.102089	4.085396	-1.082228
H	-2.383481	3.280291	-1.375365
O	0.033319	0.820212	2.087684
H	0.643210	1.447122	1.637988
H	0.578186	0.335766	2.752631
O	-0.256517	-0.493479	-0.209837
H	-0.256340	-0.162896	0.717045
H	-0.254854	-1.488452	-0.241286
O	-3.441212	2.243554	-0.280901
H	-2.960988	2.359757	0.585569
H	-4.340934	2.541214	-0.133166
O	2.852728	-1.204218	0.583247
H	1.939856	-0.896896	0.588018
H	3.038583	-1.287757	-0.393712
O	1.368078	1.126982	-1.667105
H	0.740573	0.489769	-1.264883
H	0.867425	1.574567	-2.381857
O	-2.121882	-2.000041	2.529650
H	-2.510106	-2.291679	1.658735
H	-2.131688	-1.040956	2.526162
O	0.582714	-2.307580	-3.122343
H	0.596383	-2.883030	-3.889417
H	-0.079341	-1.590249	-3.332581
O	-0.159613	4.391854	0.562080
H	0.143055	5.273480	0.785348
H	0.623773	3.796067	0.613486
O	-1.243911	-0.487574	-3.661484
H	-0.952258	0.435265	-3.728388
H	-1.931066	-0.475053	-2.970020
O	3.978582	1.270554	1.309064
H	4.356109	1.209833	2.187422
H	3.730762	0.362553	1.049911
O	0.131718	-2.991658	3.310007
H	-0.066625	-3.577886	4.043155
H	-0.750417	-2.639365	2.985344
O	-2.741244	-0.290564	-1.296110
H	-3.158106	0.547572	-1.032686
H	-1.857209	-0.267066	-0.876249

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	H2	0.990837
O1	H3	0.982403
H4	O15	0.970855
H5	O13	1.001875
H6	O17	0.970927
O7	H11	0.971275
O7	H8	0.971399
O9	H10	0.966471
O9	H12	0.972627
O13	H14	0.958800
O15	H16	0.972369
O17	H18	0.972065
O19	H20	0.977333
O19	H21	0.988589
O22	H23	0.960411
O22	H24	0.980710
O25	H26	0.971141
O25	H27	0.974736
O28	H29	0.983468
O28	H30	0.986774
O31	H32	0.984071
O31	H33	0.995471
O34	H35	0.997441
O34	H36	0.959128
O37	H38	0.963226
O37	H39	0.997983
O40	H42	0.980743
O40	H41	0.980605
O43	H45	0.959141
O43	H44	0.997128
O46	H47	0.959027
O46	H48	0.998539
O49	H50	0.958499
O49	H51	0.985545
O52	H54	0.974916
O52	H53	0.970139
O55	H56	0.957980
O55	H57	0.976238
O58	H59	0.959432
O58	H60	1.003832
O61	H63	0.978955
O61	H62	0.972439

Total SCF energy

	Value	Units
Total Energy	-1602.01334573	Eh
Nuclear Repulsion	2628.92468176	Eh
Electronic Energy	-4230.93802749	Eh
One Electron Energy	-7455.70154085	Eh
Two Electron Energy	3224.76351337	Eh
Potential Energy	-3194.09709854	Eh
Kinetic Energy	1592.08375281	Eh
Virial Ratio	2.00623685

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.58669	-0.14233	0.44436
y	1.85472	-0.10957	1.74515
z	0.39496	-0.03593	0.35903
μ [Debye]			4.66743

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.01334573	Eh
Dispersion correction	-0.03241741	Eh
Final Single Point Energy	-1601.83174907	Eh
Nuclear Repulsion	2628.92468176	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/gas CONF152_orca
O	1.661346	2.465859	0.613935
H	1.604931	2.059632	-0.288007
H	2.563794	2.245607	0.933804
H	-1.482656	3.433327	1.607094
H	-0.880662	2.833962	-2.844227
H	-2.171599	-3.106236	-0.206865
O	3.011766	-1.142219	-2.055710
H	2.678992	-0.232260	-2.124990
O	1.596514	-3.905254	1.063098
H	2.243164	-3.192010	0.978116
H	2.303283	-1.668135	-2.461744
H	1.130976	-3.728244	1.898538
O	-0.340975	2.237667	-3.441749
H	-0.096890	2.761175	-4.207031
O	-2.063405	2.713361	1.902003
H	-1.452100	2.002306	2.159090
O	-2.993013	-2.741174	0.160058
H	-3.160740	-1.948705	-0.377371
O	-0.290083	-3.083357	-0.630336
H	0.030410	-3.022098	-1.551530
H	0.407925	-3.522609	-0.085163
O	1.606707	-0.738761	3.613532
H	2.387986	-0.941385	3.093137
H	1.101594	-1.578839	3.643162
O	-1.659756	3.768739	-1.811692
H	-1.101702	4.086046	-1.082973
H	-2.382824	3.280797	-1.376770
O	0.031228	0.820721	2.088829
H	0.641194	1.446533	1.637654
H	0.577350	0.335498	2.752146
O	-0.254478	-0.494888	-0.208134
H	-0.254949	-0.164004	0.718699
H	-0.252612	-1.489881	-0.239766
O	-3.441035	2.243648	-0.281912
H	-2.961851	2.361145	0.585004
H	-4.341198	2.540589	-0.135513
O	2.851343	-1.204924	0.581802
H	1.937796	-0.899379	0.584111
H	3.040364	-1.285773	-0.394779
O	1.368138	1.127206	-1.667571
H	0.741155	0.489775	-1.265153
H	0.867228	1.574578	-2.382301
O	-2.120171	-1.999886	2.530768
H	-2.509373	-2.288227	1.659384
H	-2.128426	-1.040923	2.530374
O	0.582560	-2.307920	-3.121266
H	0.596249	-2.883126	-3.888537
H	-0.078863	-1.589982	-3.331647
O	-0.160726	4.392524	0.562482
H	0.142372	5.274078	0.785294
H	0.622724	3.796553	0.612303
O	-1.242827	-0.487265	-3.660916
H	-0.950671	0.435342	-3.728574
H	-1.929358	-0.474000	-2.968825
O	3.974615	1.270248	1.310818
H	4.349119	1.207936	2.190342
H	3.728329	0.362590	1.048807
O	0.133146	-2.993082	3.310221
H	-0.064289	-3.578638	4.044138
H	-0.749391	-2.640768	2.986699
O	-2.739544	-0.289518	-1.295242
H	-3.155509	0.549433	-1.032754
H	-1.855381	-0.266531	-0.875802

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	H2	0.990809
O1	H3	0.982466
H4	O15	0.970872
H5	O13	1.001929
H6	O17	0.970888
O7	H11	0.971288
O7	H8	0.971372
O9	H10	0.966486
O9	H12	0.972635
O13	H14	0.958799
O15	H16	0.972310
O17	H18	0.972095
O19	H20	0.977275
O19	H21	0.988621
O22	H23	0.960346
O22	H24	0.980688
O25	H26	0.971154
O25	H27	0.974716
O28	H29	0.983493
O28	H30	0.986752
O31	H32	0.984126
O31	H33	0.995497
O34	H35	0.997480
O34	H36	0.959114
O37	H38	0.963292
O37	H39	0.997986
O40	H42	0.980761
O40	H41	0.980493
O43	H45	0.958999
O43	H44	0.996960
O46	H47	0.959038
O46	H48	0.998587
O49	H50	0.958463
O49	H51	0.985625
O52	H54	0.974931
O52	H53	0.970122
O55	H56	0.957966
O55	H57	0.976294
O58	H59	0.959422
O58	H60	1.003824
O61	H63	0.978878
O61	H62	0.972505

Total SCF energy

	Value	Units
Total Energy	-1602.01337888	Eh
Nuclear Repulsion	2628.99414494	Eh
Electronic Energy	-4231.00752383	Eh
One Electron Energy	-7455.82906975	Eh
Two Electron Energy	3224.82154592	Eh
Potential Energy	-3194.09715326	Eh
Kinetic Energy	1592.08377438	Eh
Virial Ratio	2.00623686

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.59363	-0.14418	0.44945
y	1.85758	-0.10871	1.74887
z	0.39249	-0.03602	0.35647
μ [Debye]			4.67832

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.01337888	Eh
Dispersion correction	-0.03242259	Eh
Final Single Point Energy	-1601.83175359	Eh
Nuclear Repulsion	2628.99414494	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/gas CONF152_orca
O	1.661346	2.465859	0.613935
H	1.604931	2.059632	-0.288007
H	2.563794	2.245607	0.933804
H	-1.482656	3.433327	1.607094
H	-0.880662	2.833962	-2.844227
H	-2.171599	-3.106236	-0.206865
O	3.011766	-1.142219	-2.055710
H	2.678992	-0.232260	-2.124990
O	1.596514	-3.905254	1.063098
H	2.243164	-3.192010	0.978116
H	2.303283	-1.668135	-2.461744
H	1.130976	-3.728244	1.898538
O	-0.340975	2.237667	-3.441749
H	-0.096890	2.761175	-4.207031
O	-2.063405	2.713361	1.902003
H	-1.452100	2.002306	2.159090
O	-2.993013	-2.741174	0.160058
H	-3.160740	-1.948705	-0.377371
O	-0.290083	-3.083357	-0.630336
H	0.030410	-3.022098	-1.551530
H	0.407925	-3.522609	-0.085163
O	1.606707	-0.738761	3.613532
H	2.387986	-0.941385	3.093137
H	1.101594	-1.578839	3.643162
O	-1.659756	3.768739	-1.811692
H	-1.101702	4.086046	-1.082973
H	-2.382824	3.280797	-1.376770
O	0.031228	0.820721	2.088829
H	0.641194	1.446533	1.637654
H	0.577350	0.335498	2.752146
O	-0.254478	-0.494888	-0.208134
H	-0.254949	-0.164004	0.718699
H	-0.252612	-1.489881	-0.239766
O	-3.441035	2.243648	-0.281912
H	-2.961851	2.361145	0.585004
H	-4.341198	2.540589	-0.135513
O	2.851343	-1.204924	0.581802
H	1.937796	-0.899379	0.584111
H	3.040364	-1.285773	-0.394779
O	1.368138	1.127206	-1.667571
H	0.741155	0.489775	-1.265153
H	0.867228	1.574578	-2.382301
O	-2.120171	-1.999886	2.530768
H	-2.509373	-2.288227	1.659384
H	-2.128426	-1.040923	2.530374
O	0.582560	-2.307920	-3.121266
H	0.596249	-2.883126	-3.888537
H	-0.078863	-1.589982	-3.331647
O	-0.160726	4.392524	0.562482
H	0.142372	5.274078	0.785294
H	0.622724	3.796553	0.612303
O	-1.242827	-0.487265	-3.660916
H	-0.950671	0.435342	-3.728574
H	-1.929358	-0.474000	-2.968825
O	3.974615	1.270248	1.310818
H	4.349119	1.207936	2.190342
H	3.728329	0.362590	1.048807
O	0.133146	-2.993082	3.310221
H	-0.064289	-3.578638	4.044138
H	-0.749391	-2.640768	2.986699
O	-2.739544	-0.289518	-1.295242
H	-3.155509	0.549433	-1.032754
H	-1.855381	-0.266531	-0.875802

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	H2	0.990809
O1	H3	0.982466
H4	O15	0.970872
H5	O13	1.001929
H6	O17	0.970888
O7	H11	0.971288
O7	H8	0.971372
O9	H10	0.966486
O9	H12	0.972635
O13	H14	0.958799
O15	H16	0.972310
O17	H18	0.972095
O19	H20	0.977275
O19	H21	0.988621
O22	H23	0.960346
O22	H24	0.980688
O25	H26	0.971154
O25	H27	0.974716
O28	H29	0.983493
O28	H30	0.986752
O31	H32	0.984126
O31	H33	0.995497
O34	H35	0.997480
O34	H36	0.959114
O37	H38	0.963292
O37	H39	0.997986
O40	H42	0.980761
O40	H41	0.980493
O43	H45	0.958999
O43	H44	0.996960
O46	H47	0.959038
O46	H48	0.998587
O49	H50	0.958463
O49	H51	0.985625
O52	H54	0.974931
O52	H53	0.970122
O55	H56	0.957966
O55	H57	0.976294
O58	H59	0.959422
O58	H60	1.003824
O61	H63	0.978878
O61	H62	0.972505

Total SCF energy

	Value	Units
Total Energy	-1602.01338000	Eh
Nuclear Repulsion	2628.99414494	Eh
Electronic Energy	-4231.00752495	Eh
One Electron Energy	-7455.82942858	Eh
Two Electron Energy	3224.82190363	Eh
Potential Energy	-3194.09724255	Eh
Kinetic Energy	1592.08386255	Eh
Virial Ratio	2.00623681

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.59363	-0.14427	0.44937
y	1.85758	-0.10877	1.74881
z	0.39249	-0.03602	0.35648
μ [Debye]			4.67810

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.01338	Eh
Dispersion correction	-0.03242259	Eh
Final Single Point Energy	-1601.83175471	Eh
Nuclear Repulsion	2628.99414494	Eh

Report data

This HTML file

Title:	/21H2O/21-agua/Neutral/gas CONF152_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495569
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 )

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