/15H2O/15-agua/gas CONF1

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/gas CONF1_orca
O	2.316324	2.956929	0.381602
H	-1.529445	3.270331	0.093459
H	-0.040003	3.034600	-1.423042
O	3.542462	-0.832951	0.001399
H	4.477925	-0.957099	-0.168417
O	2.579378	0.968163	-1.647256
H	1.627410	0.746855	-1.689437
H	3.216202	-0.182361	-0.680981
H	2.617870	1.769989	-1.101037
O	-2.435729	2.980831	0.368852
H	-2.971484	3.773888	0.420279
O	-0.086927	3.617716	-0.653944
H	0.754299	3.452366	-0.173674
O	-2.553834	0.984176	-1.647736
H	-2.669961	1.747082	-1.057500
H	-3.012929	0.255833	-1.189830
O	-1.975237	-3.094862	-0.206378
H	-1.397747	-2.974838	-0.979680
H	-1.352122	-3.142610	0.540527
O	-2.422359	0.681916	2.022131
H	-2.497239	1.555088	1.602773
H	-2.934567	0.084321	1.449980
O	-3.522770	-1.011608	0.035787
H	-4.423821	-1.340182	0.042712
H	-2.936895	-1.818039	-0.054146
O	2.013116	-3.135126	-0.168970
H	2.605128	-2.358914	-0.108452
H	1.470278	-2.990314	-0.962689
O	-0.045633	0.183616	-1.298204
H	-0.955819	0.521806	-1.508176
H	-0.016584	0.098887	-0.312993
O	0.151464	-2.846785	1.601296
H	0.327061	-3.321709	2.415377
H	0.915097	-3.032708	0.974814
O	0.005702	-0.122859	1.389867
H	0.033766	-1.084670	1.572444
H	-0.873084	0.202867	1.724878
O	0.043490	-2.356136	-2.041795
H	0.018928	-1.386308	-1.830461
H	0.054600	-2.431061	-2.997116
O	2.400730	0.956386	2.007101
H	2.945573	0.305440	1.538262
H	2.359070	2.231381	1.079545
H	1.489696	0.592448	1.937716
H	2.939296	3.637145	0.642103

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	H45	0.958462
O1	H43	1.007656
H2	O10	0.990456
H3	O12	0.966301
O4	H8	0.997675
O4	H5	0.958823
O6	H9	0.970959
O6	H7	0.978264
O10	H11	0.958445
O12	H13	0.982681
O14	H16	0.975156
O14	H15	0.971540
O17	H18	0.972572
O17	H19	0.973868
O20	H21	0.971544
O20	H22	0.973054
O23	H24	0.959115
O23	H25	1.000834
O26	H27	0.978083
O26	H28	0.972437
O29	H31	0.989274
O29	H30	0.993428
O32	H33	0.958705
O32	H34	1.005078
O35	H37	0.995286
O35	H36	0.979389
O38	H39	0.992891
O38	H40	0.958319
O41	H42	0.969739
O41	H44	0.983488

Total SCF energy

	Value	Units
Total Energy	-1144.28854397	Eh
Nuclear Repulsion	1476.83766454	Eh
Electronic Energy	-2621.12620851	Eh
One Electron Energy	-4524.60717271	Eh
Two Electron Energy	1903.48096420	Eh
Potential Energy	-2281.52660442	Eh
Kinetic Energy	1137.23806045	Eh
Virial Ratio	2.00619965

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.18324	0.00342	0.18666
y	0.33353	-0.01728	0.31625
z	-0.40808	0.16259	-0.24549
μ [Debye]			1.12277

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.28854397	Eh
Dispersion correction	-0.02107542	Eh
Final Single Point Energy	-1144.16092586	Eh
Nuclear Repulsion	1476.83766454	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/gas CONF1_orca
O	2.324954	2.954823	0.376865
H	-1.528689	3.268145	0.090356
H	-0.041514	3.045770	-1.421482
O	3.546569	-0.831522	0.000073
H	4.481672	-0.956202	-0.171673
O	2.580688	0.967849	-1.648145
H	1.629604	0.747915	-1.687411
H	3.218758	-0.183206	-0.684236
H	2.621493	1.772833	-1.106470
O	-2.437197	2.981819	0.363401
H	-2.969024	3.777197	0.420040
O	-0.087020	3.616839	-0.649811
H	0.753308	3.445895	-0.171966
O	-2.553293	0.981972	-1.649388
H	-2.671569	1.745838	-1.060971
H	-3.013412	0.254487	-1.191709
O	-1.978431	-3.093980	-0.209640
H	-1.398969	-2.972816	-0.980981
H	-1.357362	-3.143405	0.538586
O	-2.424610	0.683837	2.022669
H	-2.497251	1.556155	1.601753
H	-2.934639	0.085301	1.450289
O	-3.526266	-1.012109	0.032880
H	-4.425753	-1.344082	0.039563
H	-2.934568	-1.816197	-0.039727
O	2.013021	-3.135631	-0.168822
H	2.605937	-2.360511	-0.109031
H	1.474295	-2.991839	-0.965130
O	-0.046180	0.181886	-1.294155
H	-0.955123	0.525696	-1.505338
H	-0.020501	0.095003	-0.308986
O	0.149706	-2.852766	1.601540
H	0.326475	-3.324392	2.417242
H	0.926831	-3.017415	0.985479
O	0.002484	-0.125432	1.393775
H	0.032368	-1.087317	1.576158
H	-0.877818	0.198887	1.727018
O	0.048493	-2.356259	-2.045470
H	0.009900	-1.386795	-1.833106
H	0.051888	-2.430822	-3.001160
O	2.400630	0.956810	2.005230
H	2.945486	0.304245	1.538976
H	2.354638	2.232216	1.078460
H	1.490059	0.592006	1.938196
H	2.940651	3.638240	0.646973

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	H45	0.958697
O1	H43	1.007610
H2	O10	0.990920
H3	O12	0.961076
O4	H8	0.998024
O4	H5	0.958884
O6	H9	0.971121
O6	H7	0.976972
O10	H11	0.958475
O12	H13	0.981687
O14	H16	0.974892
O14	H15	0.971450
O17	H18	0.972329
O17	H19	0.973659
O20	H21	0.971280
O20	H22	0.972622
O23	H24	0.958816
O23	H25	1.000967
O26	H27	0.977719
O26	H28	0.972115
O29	H31	0.989326
O29	H30	0.994475
O32	H33	0.958670
O32	H34	1.005268
O35	H37	0.995573
O35	H36	0.979479
O38	H39	0.993201
O38	H40	0.958600
O41	H42	0.969589
O41	H44	0.983217

Total SCF energy

	Value	Units
Total Energy	-1144.28838409	Eh
Nuclear Repulsion	1476.30796947	Eh
Electronic Energy	-2620.59635356	Eh
One Electron Energy	-4523.54354042	Eh
Two Electron Energy	1902.94718686	Eh
Potential Energy	-2281.53514810	Eh
Kinetic Energy	1137.24676401	Eh
Virial Ratio	2.00619181

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.17486	0.00501	0.17987
y	0.36171	-0.02001	0.34170
z	-0.37647	0.15170	-0.22477
μ [Debye]			1.13569

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.28838409	Eh
Dispersion correction	-0.02105828	Eh
Final Single Point Energy	-1144.16098074	Eh
Nuclear Repulsion	1476.30796947	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/gas CONF1_orca
O	2.330578	2.953912	0.374779
H	-1.528755	3.266695	0.087743
H	-0.041895	3.056534	-1.422104
O	3.550965	-0.828797	-0.001542
H	4.485691	-0.954740	-0.174664
O	2.581932	0.968318	-1.649849
H	1.631534	0.748448	-1.685208
H	3.223066	-0.180745	-0.686420
H	2.625438	1.774196	-1.109492
O	-2.438761	2.982395	0.359202
H	-2.967794	3.779378	0.419855
O	-0.087918	3.615312	-0.645011
H	0.752914	3.442514	-0.170383
O	-2.554222	0.979460	-1.649492
H	-2.674588	1.744773	-1.063508
H	-3.014260	0.252610	-1.190929
O	-1.979183	-3.092275	-0.208208
H	-1.398925	-2.974769	-0.979305
H	-1.358864	-3.142313	0.540291
O	-2.426534	0.686060	2.023789
H	-2.498223	1.557757	1.601822
H	-2.937845	0.087492	1.453221
O	-3.528280	-1.013401	0.037160
H	-4.428354	-1.343348	0.037583
H	-2.937731	-1.816444	-0.050164
O	2.014246	-3.133755	-0.166470
H	2.605697	-2.358047	-0.106879
H	1.478067	-2.991835	-0.964685
O	-0.048044	0.180573	-1.291122
H	-0.957525	0.524111	-1.503370
H	-0.024242	0.092156	-0.306043
O	0.152816	-2.852181	1.606320
H	0.331661	-3.327745	2.419216
H	0.918417	-3.028303	0.979968
O	-0.001110	-0.126361	1.396929
H	0.029470	-1.087810	1.580752
H	-0.881638	0.198507	1.729539
O	0.049542	-2.356386	-2.048369
H	0.017236	-1.387168	-1.833847
H	0.048460	-2.429606	-3.004346
O	2.399644	0.956625	2.004385
H	2.944540	0.303671	1.538908
H	2.363110	2.230322	1.074770
H	1.489288	0.592239	1.937882
H	2.941143	3.640941	0.647855

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	H45	0.958837
O1	H43	1.007288
H2	O10	0.991276
H3	O12	0.958240
O4	H8	0.998272
O4	H5	0.958929
O6	H9	0.971245
O6	H7	0.976140
O10	H11	0.958507
O12	H13	0.980882
O14	H16	0.974795
O14	H15	0.971375
O17	H18	0.972161
O17	H19	0.973422
O20	H21	0.971108
O20	H22	0.972250
O23	H24	0.958644
O23	H25	1.000626
O26	H27	0.977286
O26	H28	0.971996
O29	H31	0.989325
O29	H30	0.995100
O32	H33	0.958617
O32	H34	1.004729
O35	H37	0.995740
O35	H36	0.979342
O38	H39	0.993200
O38	H40	0.958778
O41	H42	0.969500
O41	H44	0.982826

Total SCF energy

	Value	Units
Total Energy	-1144.28825159	Eh
Nuclear Repulsion	1475.89135682	Eh
Electronic Energy	-2620.17960841	Eh
One Electron Energy	-4522.73171994	Eh
Two Electron Energy	1902.55211154	Eh
Potential Energy	-2281.54297139	Eh
Kinetic Energy	1137.25471980	Eh
Virial Ratio	2.00618466

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.16960	0.00541	0.17501
y	0.35831	-0.01648	0.34183
z	-0.40531	0.15815	-0.24716
μ [Debye]			1.16080

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.28825159	Eh
Dispersion correction	-0.02103908	Eh
Final Single Point Energy	-1144.1610478	Eh
Nuclear Repulsion	1475.89135682	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/gas CONF1_orca
O	2.333191	2.953233	0.373726
H	-1.529126	3.265921	0.087083
H	-0.040830	3.064658	-1.425659
O	3.553431	-0.827999	-0.003895
H	4.488346	-0.953420	-0.176311
O	2.583121	0.968982	-1.651829
H	1.632549	0.748784	-1.684146
H	3.226268	-0.178237	-0.687450
H	2.628854	1.773848	-1.110251
O	-2.439929	2.982262	0.357046
H	-2.967716	3.779899	0.419342
O	-0.088085	3.614999	-0.640729
H	0.753864	3.441865	-0.168495
O	-2.554433	0.978438	-1.649904
H	-2.676015	1.744689	-1.065394
H	-3.014933	0.252089	-1.190958
O	-1.979657	-3.091684	-0.208568
H	-1.399256	-2.973606	-0.979396
H	-1.359764	-3.143708	0.539985
O	-2.428889	0.686922	2.023660
H	-2.500292	1.558395	1.601140
H	-2.942159	0.088581	1.454603
O	-3.530359	-1.013736	0.036678
H	-4.430422	-1.343778	0.036370
H	-2.939304	-1.816723	-0.048030
O	2.014997	-3.133196	-0.165830
H	2.607232	-2.358064	-0.107329
H	1.479283	-2.991830	-0.964385
O	-0.048700	0.179500	-1.289199
H	-0.958937	0.520844	-1.501248
H	-0.024306	0.091049	-0.304167
O	0.153182	-2.854099	1.607904
H	0.333038	-3.330235	2.420234
H	0.919702	-3.027077	0.981913
O	-0.003749	-0.127813	1.399488
H	0.025916	-1.088979	1.584432
H	-0.883678	0.199200	1.731688
O	0.049802	-2.356264	-2.049826
H	0.020041	-1.387413	-1.833637
H	0.046883	-2.428023	-3.005801
O	2.399307	0.955550	2.003309
H	2.943853	0.302806	1.537118
H	2.368151	2.228543	1.072278
H	1.488590	0.592318	1.937038
H	2.941742	3.641512	0.647750

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	H45	0.958724
O1	H43	1.007161
H2	O10	0.991415
H3	O12	0.959804
O4	H8	0.998235
O4	H5	0.958918
O6	H9	0.971189
O6	H7	0.976278
O10	H11	0.958470
O12	H13	0.980744
O14	H16	0.974820
O14	H15	0.971378
O17	H18	0.972103
O17	H19	0.973296
O20	H21	0.971127
O20	H22	0.972257
O23	H24	0.958666
O23	H25	1.000655
O26	H27	0.977238
O26	H28	0.971938
O29	H31	0.989296
O29	H30	0.994993
O32	H33	0.958610
O32	H34	1.004659
O35	H37	0.995776
O35	H36	0.979247
O38	H39	0.993124
O38	H40	0.958669
O41	H42	0.969505
O41	H44	0.982718

Total SCF energy

	Value	Units
Total Energy	-1144.28817562	Eh
Nuclear Repulsion	1475.55255775	Eh
Electronic Energy	-2619.84073337	Eh
One Electron Energy	-4522.06939808	Eh
Two Electron Energy	1902.22866471	Eh
Potential Energy	-2281.53868836	Eh
Kinetic Energy	1137.25051274	Eh
Virial Ratio	2.00618831

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.17572	0.00464	0.18036
y	0.36933	-0.01535	0.35399
z	-0.40431	0.15740	-0.24691
μ [Debye]			1.18895

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.28817562	Eh
Dispersion correction	-0.02102564	Eh
Final Single Point Energy	-1144.16106607	Eh
Nuclear Repulsion	1475.55255775	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/gas CONF1_orca
O	2.341169	2.950809	0.369074
H	-1.528950	3.263418	0.084955
H	-0.039348	3.083901	-1.431361
O	3.560570	-0.824529	-0.008185
H	4.495338	-0.948562	-0.182336
O	2.586092	0.970374	-1.655946
H	1.635247	0.749671	-1.683678
H	3.230122	-0.177956	-0.693052
H	2.634845	1.775535	-1.115281
O	-2.442096	2.982042	0.350922
H	-2.966432	3.781598	0.417128
O	-0.086615	3.617268	-0.631919
H	0.755977	3.438016	-0.163313
O	-2.554317	0.973889	-1.651005
H	-2.677421	1.742808	-1.070262
H	-3.016071	0.249433	-1.190214
O	-1.980164	-3.090249	-0.209129
H	-1.399158	-2.970135	-0.979116
H	-1.361703	-3.145314	0.540000
O	-2.435540	0.690669	2.024156
H	-2.505447	1.560437	1.597737
H	-2.949922	0.090840	1.457717
O	-3.536054	-1.015033	0.037520
H	-4.436211	-1.344998	0.032449
H	-2.944440	-1.817444	-0.048418
O	2.017988	-3.130831	-0.163518
H	2.611166	-2.356389	-0.107552
H	1.483679	-2.992034	-0.963297
O	-0.048442	0.176745	-1.283349
H	-0.957992	0.519640	-1.495203
H	-0.024254	0.088166	-0.298519
O	0.154585	-2.858175	1.612284
H	0.336848	-3.337105	2.422437
H	0.920537	-3.027120	0.984999
O	-0.009605	-0.130156	1.407575
H	0.019880	-1.090925	1.593382
H	-0.889888	0.198645	1.737165
O	0.052557	-2.355932	-2.051964
H	0.016274	-1.388009	-1.832751
H	0.043639	-2.424769	-3.007987
O	2.400044	0.953035	1.998987
H	2.943603	0.299466	1.532819
H	2.367413	2.226971	1.068887
H	1.488764	0.590746	1.936918
H	2.944550	3.640543	0.650530

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	H45	0.958655
O1	H43	1.007159
H2	O10	0.991840
H3	O12	0.962196
O4	H8	0.998146
O4	H5	0.958908
O6	H9	0.971071
O6	H7	0.976517
O10	H11	0.958437
O12	H13	0.980655
O14	H16	0.974875
O14	H15	0.971418
O17	H18	0.972047
O17	H19	0.972996
O20	H21	0.971193
O20	H22	0.972233
O23	H24	0.958741
O23	H25	1.000628
O26	H27	0.977114
O26	H28	0.971801
O29	H31	0.989101
O29	H30	0.994857
O32	H33	0.958614
O32	H34	1.004346
O35	H37	0.995810
O35	H36	0.979015
O38	H39	0.993099
O38	H40	0.958540
O41	H42	0.969495
O41	H44	0.982617

Total SCF energy

	Value	Units
Total Energy	-1144.28798561	Eh
Nuclear Repulsion	1474.70760196	Eh
Electronic Energy	-2618.99558756	Eh
One Electron Energy	-4520.40242562	Eh
Two Electron Energy	1901.40683805	Eh
Potential Energy	-2281.52974346	Eh
Kinetic Energy	1137.24175785	Eh
Virial Ratio	2.00619589

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.15840	0.01208	0.17048
y	0.38224	-0.01060	0.37164
z	-0.41303	0.15895	-0.25409
μ [Debye]			1.22360

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.28798561	Eh
Dispersion correction	-0.02099572	Eh
Final Single Point Energy	-1144.16107788	Eh
Nuclear Repulsion	1474.70760196	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/gas CONF1_orca
O	2.340874	2.950717	0.369356
H	-1.528463	3.263446	0.084572
H	-0.039080	3.085670	-1.430041
O	3.561577	-0.824142	-0.009826
H	4.496628	-0.947689	-0.182765
O	2.585761	0.970864	-1.656829
H	1.635078	0.749952	-1.684104
H	3.232022	-0.176880	-0.694382
H	2.634459	1.776190	-1.116351
O	-2.441771	2.981961	0.349847
H	-2.966073	3.781510	0.416275
O	-0.085863	3.618923	-0.631931
H	0.756504	3.438571	-0.163192
O	-2.554153	0.972977	-1.651207
H	-2.677269	1.741976	-1.070647
H	-3.016093	0.248678	-1.190378
O	-1.980504	-3.089950	-0.209240
H	-1.399380	-2.970040	-0.979175
H	-1.362208	-3.145356	0.539965
O	-2.437649	0.691686	2.024289
H	-2.506478	1.560894	1.596500
H	-2.950915	0.091274	1.457560
O	-3.537697	-1.015144	0.036992
H	-4.437520	-1.345958	0.031154
H	-2.945180	-1.817049	-0.046641
O	2.018403	-3.130313	-0.163663
H	2.611872	-2.356139	-0.107640
H	1.484162	-2.991383	-0.963408
O	-0.047980	0.176543	-1.281655
H	-0.957124	0.519557	-1.494819
H	-0.025363	0.087897	-0.296894
O	0.154613	-2.859297	1.612714
H	0.337165	-3.338891	2.422411
H	0.921388	-3.026253	0.986079
O	-0.010931	-0.130423	1.409792
H	0.019316	-1.091231	1.595059
H	-0.891738	0.197469	1.738624
O	0.051269	-2.355612	-2.051379
H	0.019734	-1.387753	-1.831280
H	0.043069	-2.423623	-3.007467
O	2.399844	0.951825	1.997745
H	2.943213	0.298267	1.531300
H	2.369773	2.225818	1.067836
H	1.488610	0.589322	1.937197
H	2.944929	3.640144	0.649887

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	H45	0.958587
O1	H43	1.007069
H2	O10	0.991835
H3	O12	0.961003
O4	H8	0.998084
O4	H5	0.958902
O6	H9	0.971101
O6	H7	0.976393
O10	H11	0.958428
O12	H13	0.980727
O14	H16	0.974865
O14	H15	0.971374
O17	H18	0.972051
O17	H19	0.972969
O20	H21	0.971217
O20	H22	0.972172
O23	H24	0.958725
O23	H25	1.000561
O26	H27	0.977082
O26	H28	0.971755
O29	H31	0.989001
O29	H30	0.994807
O32	H34	1.004236
O32	H33	0.958616
O35	H36	0.978974
O35	H37	0.995723
O38	H39	0.993071
O38	H40	0.958539
O41	H42	0.969515
O41	H44	0.982559

Total SCF energy

	Value	Units
Total Energy	-1144.28797025	Eh
Nuclear Repulsion	1474.59350264	Eh
Electronic Energy	-2618.88147289	Eh
One Electron Energy	-4520.17111348	Eh
Two Electron Energy	1901.28964059	Eh
Potential Energy	-2281.53366452	Eh
Kinetic Energy	1137.24569427	Eh
Virial Ratio	2.00619240

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.16935	0.01022	0.17956
y	0.38053	-0.01033	0.37019
z	-0.41183	0.15811	-0.25372
μ [Debye]			1.22866

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.28797025	Eh
Dispersion correction	-0.02099198	Eh
Final Single Point Energy	-1144.16108848	Eh
Nuclear Repulsion	1474.59350264	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/gas CONF1_orca
O	2.338703	2.949923	0.370418
H	-1.527493	3.264601	0.085081
H	-0.036356	3.090360	-1.428735
O	3.562937	-0.823340	-0.013699
H	4.498704	-0.945608	-0.183702
O	2.584660	0.972221	-1.659626
H	1.634342	0.750484	-1.684435
H	3.235215	-0.174431	-0.697410
H	2.633330	1.776884	-1.118083
O	-2.440192	2.980989	0.348986
H	-2.966261	3.779425	0.414421
O	-0.083891	3.622177	-0.632230
H	0.759343	3.441787	-0.164591
O	-2.552797	0.971585	-1.650933
H	-2.676860	1.740346	-1.070465
H	-3.015417	0.247161	-1.190981
O	-1.980367	-3.089689	-0.209175
H	-1.398665	-2.969325	-0.978737
H	-1.362572	-3.144979	0.540432
O	-2.441758	0.692455	2.023807
H	-2.508096	1.561388	1.594912
H	-2.954948	0.092693	1.456574
O	-3.540073	-1.015633	0.036049
H	-4.439478	-1.347441	0.028412
H	-2.946928	-1.816761	-0.046955
O	2.020015	-3.129084	-0.163513
H	2.613508	-2.354959	-0.108352
H	1.485103	-2.991028	-0.962847
O	-0.045470	0.176994	-1.278266
H	-0.954739	0.517415	-1.494087
H	-0.025380	0.088395	-0.293647
O	0.155054	-2.860743	1.613556
H	0.337488	-3.342768	2.421849
H	0.921965	-3.026204	0.987232
O	-0.012773	-0.130893	1.414244
H	0.016384	-1.091747	1.598783
H	-0.893526	0.197721	1.741666
O	0.050767	-2.354873	-2.048252
H	0.018384	-1.387100	-1.827506
H	0.042446	-2.421976	-3.004504
O	2.400220	0.948610	1.995213
H	2.941917	0.295470	1.526146
H	2.370722	2.223202	1.066881
H	1.488420	0.587423	1.937130
H	2.945207	3.637845	0.649370

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	H45	0.958592
O1	H43	1.007080
H2	O10	0.991515
H3	O12	0.958910
O4	H8	0.997971
O4	H5	0.958911
O6	H9	0.971144
O6	H7	0.976159
O10	H11	0.958400
O12	H13	0.980954
O14	H16	0.974866
O14	H15	0.971251
O17	H18	0.972158
O17	H19	0.972953
O20	H21	0.971286
O20	H22	0.972025
O23	H24	0.958689
O23	H25	1.000258
O26	H27	0.977009
O26	H28	0.971661
O29	H31	0.988801
O29	H30	0.994603
O32	H34	1.003898
O32	H33	0.958628
O35	H36	0.978849
O35	H37	0.995449
O38	H39	0.993158
O38	H40	0.958640
O41	H42	0.969562
O41	H44	0.982450

Total SCF energy

	Value	Units
Total Energy	-1144.28798732	Eh
Nuclear Repulsion	1474.54484840	Eh
Electronic Energy	-2618.83283572	Eh
One Electron Energy	-4520.06960497	Eh
Two Electron Energy	1901.23676926	Eh
Potential Energy	-2281.53966639	Eh
Kinetic Energy	1137.25167907	Eh
Virial Ratio	2.00618712

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.17121	0.01053	0.18173
y	0.38029	-0.01074	0.36955
z	-0.41560	0.15860	-0.25700
μ [Debye]			1.23387

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.28798732	Eh
Dispersion correction	-0.02098902	Eh
Final Single Point Energy	-1144.1610928	Eh
Nuclear Repulsion	1474.5448484	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/gas CONF1_orca
O	2.338903	2.949062	0.369923
H	-1.526967	3.264158	0.084930
H	-0.034079	3.098669	-1.430988
O	3.564512	-0.821735	-0.016072
H	4.500401	-0.942932	-0.186190
O	2.584387	0.973182	-1.662112
H	1.634196	0.750130	-1.684351
H	3.234976	-0.175283	-0.701204
H	2.633047	1.777424	-1.120017
O	-2.439815	2.980240	0.347544
H	-2.966082	3.778597	0.412738
O	-0.082248	3.625166	-0.630378
H	0.760621	3.441224	-0.163141
O	-2.552180	0.969766	-1.651601
H	-2.675322	1.739130	-1.071745
H	-3.015658	0.246224	-1.191163
O	-1.980543	-3.089540	-0.208647
H	-1.398588	-2.969151	-0.978069
H	-1.362835	-3.145547	0.540935
O	-2.445065	0.693464	2.023574
H	-2.509900	1.561846	1.593277
H	-2.957982	0.093402	1.456461
O	-3.542128	-1.016114	0.035142
H	-4.441250	-1.348665	0.026079
H	-2.948373	-1.816749	-0.046390
O	2.021249	-3.127962	-0.163191
H	2.614910	-2.353926	-0.108973
H	1.485434	-2.990161	-0.961926
O	-0.044627	0.176770	-1.275614
H	-0.953254	0.518572	-1.491156
H	-0.024090	0.088613	-0.291065
O	0.155361	-2.861758	1.614565
H	0.337796	-3.345846	2.421637
H	0.922142	-3.026088	0.988081
O	-0.014737	-0.131273	1.417719
H	0.015017	-1.092028	1.602279
H	-0.895682	0.196917	1.744497
O	0.048619	-2.354694	-2.046406
H	0.023709	-1.387017	-1.824206
H	0.041560	-2.420343	-3.002739
O	2.400696	0.946440	1.992706
H	2.941253	0.293264	1.522276
H	2.368827	2.221808	1.066133
H	1.488565	0.585693	1.937149
H	2.945999	3.635997	0.650250

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	H45	0.958660
O1	H43	1.007225
H2	O10	0.991396
H3	O12	0.959425
O4	H8	0.997948
O4	H5	0.958915
O6	H9	0.971102
O6	H7	0.976273
O10	H11	0.958426
O12	H13	0.981108
O14	H16	0.974848
O14	H15	0.971246
O17	H18	0.972201
O17	H19	0.972920
O20	H21	0.971312
O20	H22	0.971996
O23	H24	0.958693
O23	H25	1.000104
O26	H27	0.976988
O26	H28	0.971630
O29	H31	0.988701
O29	H30	0.994429
O32	H34	1.003713
O32	H33	0.958639
O35	H36	0.978774
O35	H37	0.995267
O38	H39	0.993173
O38	H40	0.958610
O41	H42	0.969611
O41	H44	0.982450

Total SCF energy

	Value	Units
Total Energy	-1144.28798614	Eh
Nuclear Repulsion	1474.40603926	Eh
Electronic Energy	-2618.69402541	Eh
One Electron Energy	-4519.79102029	Eh
Two Electron Energy	1901.09699488	Eh
Potential Energy	-2281.53851035	Eh
Kinetic Energy	1137.25052421	Eh
Virial Ratio	2.00618814

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.17781	0.01046	0.18828
y	0.37948	-0.00977	0.36971
z	-0.41693	0.15858	-0.25835
μ [Debye]			1.24230

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.28798614	Eh
Dispersion correction	-0.02098501	Eh
Final Single Point Energy	-1144.16109796	Eh
Nuclear Repulsion	1474.40603926	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/gas CONF1_orca
O	2.339138	2.948717	0.369706
H	-1.526733	3.263391	0.084311
H	-0.033300	3.103657	-1.433237
O	3.564337	-0.820985	-0.017347
H	4.500349	-0.942192	-0.186752
O	2.583736	0.973517	-1.663098
H	1.633222	0.750980	-1.684302
H	3.235381	-0.174214	-0.702426
H	2.633376	1.777718	-1.121047
O	-2.439804	2.980172	0.347074
H	-2.965685	3.778847	0.412047
O	-0.081801	3.626922	-0.629128
H	0.760230	3.440435	-0.161368
O	-2.551127	0.969400	-1.652019
H	-2.674018	1.738764	-1.072042
H	-3.014777	0.245861	-1.191719
O	-1.980496	-3.089804	-0.208363
H	-1.398257	-2.968459	-0.977469
H	-1.362953	-3.145675	0.541326
O	-2.445851	0.693763	2.023724
H	-2.510869	1.561767	1.592779
H	-2.957970	0.092819	1.456744
O	-3.542350	-1.016377	0.034685
H	-4.441531	-1.348808	0.025009
H	-2.948650	-1.817035	-0.047528
O	2.021706	-3.127954	-0.162624
H	2.615310	-2.353860	-0.108866
H	1.485888	-2.990437	-0.961426
O	-0.044276	0.176351	-1.274299
H	-0.952570	0.519239	-1.490008
H	-0.024014	0.088395	-0.289722
O	0.155456	-2.861970	1.615193
H	0.337740	-3.346575	2.421966
H	0.922045	-3.026275	0.988486
O	-0.015406	-0.131602	1.418863
H	0.014912	-1.092341	1.603415
H	-0.896769	0.195955	1.745181
O	0.050085	-2.354840	-2.045642
H	0.019504	-1.387279	-1.823656
H	0.041298	-2.420555	-3.001957
O	2.400598	0.945775	1.991783
H	2.941172	0.292593	1.521268
H	2.369867	2.220950	1.065425
H	1.488632	0.584424	1.937339
H	2.945982	3.635757	0.650356

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	H45	0.958670
O1	H43	1.007280
H2	O10	0.991441
H3	O12	0.960599
O4	H8	0.997927
O4	H5	0.958910
O6	H9	0.971094
O6	H7	0.976447
O10	H11	0.958464
O12	H13	0.981118
O14	H16	0.974862
O14	H15	0.971286
O17	H18	0.972240
O17	H19	0.972890
O20	H21	0.971273
O20	H22	0.972042
O23	H24	0.958713
O23	H25	1.000146
O26	H27	0.976973
O26	H28	0.971646
O29	H31	0.988706
O29	H30	0.994535
O32	H34	1.003701
O32	H33	0.958620
O35	H36	0.978774
O35	H37	0.995278
O38	H39	0.993170
O38	H40	0.958610
O41	H42	0.969666
O41	H44	0.982456

Total SCF energy

	Value	Units
Total Energy	-1144.28798764	Eh
Nuclear Repulsion	1474.37125792	Eh
Electronic Energy	-2618.65924556	Eh
One Electron Energy	-4519.72626249	Eh
Two Electron Energy	1901.06701692	Eh
Potential Energy	-2281.53638043	Eh
Kinetic Energy	1137.24839278	Eh
Virial Ratio	2.00619002

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.17390	0.01073	0.18463
y	0.37928	-0.00897	0.37031
z	-0.42025	0.15936	-0.26089
μ [Debye]			1.24336

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.28798764	Eh
Dispersion correction	-0.02098362	Eh
Final Single Point Energy	-1144.16110029	Eh
Nuclear Repulsion	1474.37125792	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/gas CONF1_orca
O	2.339138	2.948717	0.369706
H	-1.526733	3.263391	0.084311
H	-0.033300	3.103657	-1.433237
O	3.564337	-0.820985	-0.017347
H	4.500349	-0.942192	-0.186752
O	2.583736	0.973517	-1.663098
H	1.633222	0.750980	-1.684302
H	3.235381	-0.174214	-0.702426
H	2.633376	1.777718	-1.121047
O	-2.439804	2.980172	0.347074
H	-2.965685	3.778847	0.412047
O	-0.081801	3.626922	-0.629128
H	0.760230	3.440435	-0.161368
O	-2.551127	0.969400	-1.652019
H	-2.674018	1.738764	-1.072042
H	-3.014777	0.245861	-1.191719
O	-1.980496	-3.089804	-0.208363
H	-1.398257	-2.968459	-0.977469
H	-1.362953	-3.145675	0.541326
O	-2.445851	0.693763	2.023724
H	-2.510869	1.561767	1.592779
H	-2.957970	0.092819	1.456744
O	-3.542350	-1.016377	0.034685
H	-4.441531	-1.348808	0.025009
H	-2.948650	-1.817035	-0.047528
O	2.021706	-3.127954	-0.162624
H	2.615310	-2.353860	-0.108866
H	1.485888	-2.990437	-0.961426
O	-0.044276	0.176351	-1.274299
H	-0.952570	0.519239	-1.490008
H	-0.024014	0.088395	-0.289722
O	0.155456	-2.861970	1.615193
H	0.337740	-3.346575	2.421966
H	0.922045	-3.026275	0.988486
O	-0.015406	-0.131602	1.418863
H	0.014912	-1.092341	1.603415
H	-0.896769	0.195955	1.745181
O	0.050085	-2.354840	-2.045642
H	0.019504	-1.387279	-1.823656
H	0.041298	-2.420555	-3.001957
O	2.400598	0.945775	1.991783
H	2.941172	0.292593	1.521268
H	2.369867	2.220950	1.065425
H	1.488632	0.584424	1.937339
H	2.945982	3.635757	0.650356

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	H45	0.958670
O1	H43	1.007280
H2	O10	0.991441
H3	O12	0.960599
O4	H8	0.997927
O4	H5	0.958910
O6	H9	0.971094
O6	H7	0.976447
O10	H11	0.958464
O12	H13	0.981118
O14	H16	0.974862
O14	H15	0.971286
O17	H18	0.972240
O17	H19	0.972890
O20	H21	0.971273
O20	H22	0.972042
O23	H24	0.958713
O23	H25	1.000146
O26	H27	0.976973
O26	H28	0.971646
O29	H31	0.988706
O29	H30	0.994535
O32	H34	1.003701
O32	H33	0.958620
O35	H36	0.978774
O35	H37	0.995278
O38	H39	0.993170
O38	H40	0.958610
O41	H42	0.969666
O41	H44	0.982456

Total SCF energy

	Value	Units
Total Energy	-1144.28797563	Eh
Nuclear Repulsion	1474.37125792	Eh
Electronic Energy	-2618.65923355	Eh
One Electron Energy	-4519.72559059	Eh
Two Electron Energy	1901.06635704	Eh
Potential Energy	-2281.53561284	Eh
Kinetic Energy	1137.24763722	Eh
Virial Ratio	2.00619068

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.17390	0.01073	0.18463
y	0.37928	-0.00893	0.37036
z	-0.42025	0.15936	-0.26089
μ [Debye]			1.24344

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.28797563	Eh
Dispersion correction	-0.02098362	Eh
Final Single Point Energy	-1144.16108828	Eh
Nuclear Repulsion	1474.37125792	Eh

Report data

This HTML file

Title:	/15H2O/15-agua/gas CONF1_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496813
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H30O15
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