/15H2O/14H2O/gas CONF8

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF8_orca
O	0.390260	-1.231902	-1.464685
H	1.421307	-1.628559	1.386792
H	2.281335	-1.489780	-1.706286
O	-2.174088	-2.263105	-1.464981
H	-2.544498	-3.049519	-1.869484
O	0.703565	1.182313	2.397378
H	0.808609	1.244874	3.348986
H	-2.193490	-2.409782	-0.475820
H	1.614150	1.346996	2.007238
O	0.492040	-1.342886	1.310303
H	0.466313	-0.466415	1.743288
O	3.211701	-1.309739	-1.488903
H	3.294239	-0.345302	-1.583490
O	3.098612	1.324739	1.414825
H	3.097611	1.541503	0.460785
H	3.353044	0.388554	1.446570
O	-3.468096	0.262966	-1.292137
H	-3.066266	-0.586232	-1.543894
H	-3.656868	0.163779	-0.342617
O	3.255095	-1.546218	1.121387
H	3.296848	-1.530116	0.124253
H	3.896603	-2.195450	1.414119
O	-3.392166	0.043237	1.517695
H	-4.126937	0.210589	2.110272
H	-2.769444	0.820466	1.612486
O	-1.820277	2.301346	-1.224089
H	-2.432601	1.519391	-1.332771
H	-2.246755	3.033885	-1.673398
O	-1.801199	2.107696	1.576310
H	-0.892951	1.884058	1.846165
H	-1.749523	2.346648	0.633995
O	-2.104377	-2.433265	1.144948
H	-1.176947	-2.227888	1.350822
H	-2.600305	-1.640086	1.415404
O	2.987089	1.542867	-1.325748
H	3.502995	2.150769	-1.857920
H	2.045850	1.585577	-1.672076
O	0.600367	1.374364	-2.277814
H	0.443202	0.423868	-2.106766
H	-0.436360	-1.699101	-1.683510
H	-0.181333	1.825330	-1.913485
H	0.393590	-1.192272	-0.486488

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	H42	0.979005
O1	H40	0.974402
H2	O10	0.975191
H3	O12	0.972240
O4	H8	1.000165
O4	H5	0.958787
O6	H9	1.004238
O6	H7	0.959430
O10	H11	0.977926
O12	H13	0.972573
O14	H15	0.978356
O14	H16	0.970663
O17	H19	0.973171
O17	H18	0.972618
O20	H21	0.998138
O20	H22	0.958502
O23	H25	1.000426
O23	H24	0.958667
O26	H28	0.959362
O26	H27	0.999103
O29	H31	0.973512
O29	H30	0.973525
O32	H33	0.971952
O32	H34	0.973768
O35	H36	0.958598
O35	H37	1.003842
O38	H39	0.978469
O38	H41	0.973222

Total SCF energy

	Value	Units
Total Energy	-1068.00141766	Eh
Nuclear Repulsion	1294.30214860	Eh
Electronic Energy	-2362.30356626	Eh
One Electron Energy	-4055.01331071	Eh
Two Electron Energy	1692.70974445	Eh
Potential Energy	-2129.42225426	Eh
Kinetic Energy	1061.42083659	Eh
Virial Ratio	2.00619979

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.09625	0.02501	-0.07124
y	0.00080	0.03919	0.03999
z	0.63608	-0.04220	0.59388
μ [Debye]			1.52375

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.00141766	Eh
Dispersion correction	-0.01848975	Eh
Final Single Point Energy	-1067.88103736	Eh
Nuclear Repulsion	1294.3021486	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF8_orca
O	0.389264	-1.233869	-1.464082
H	1.420407	-1.631306	1.390313
H	2.280169	-1.489238	-1.704726
O	-2.181527	-2.259052	-1.466613
H	-2.547526	-3.046914	-1.871975
O	0.702891	1.182596	2.395007
H	0.807456	1.244617	3.346694
H	-2.172759	-2.418562	-0.478807
H	1.614085	1.345477	2.005209
O	0.492411	-1.343288	1.309015
H	0.465923	-0.468113	1.744853
O	3.210394	-1.309548	-1.487201
H	3.294002	-0.345307	-1.583481
O	3.097432	1.322893	1.413942
H	3.098210	1.540782	0.460385
H	3.351354	0.386646	1.445617
O	-3.470122	0.265532	-1.292013
H	-3.067170	-0.582673	-1.544840
H	-3.656467	0.166154	-0.342157
O	3.252507	-1.549824	1.120997
H	3.308216	-1.520713	0.124530
H	3.898023	-2.194470	1.415116
O	-3.394008	0.044780	1.517993
H	-4.127631	0.211674	2.111937
H	-2.769059	0.820659	1.613375
O	-1.820277	2.301172	-1.223553
H	-2.431346	1.517948	-1.331377
H	-2.247069	3.032899	-1.673488
O	-1.802360	2.107161	1.576637
H	-0.894345	1.883751	1.847272
H	-1.749776	2.345438	0.634082
O	-2.106098	-2.429106	1.142215
H	-1.178106	-2.226750	1.349891
H	-2.600320	-1.635820	1.415581
O	2.986383	1.543585	-1.327364
H	3.502371	2.151947	-1.858924
H	2.044736	1.585237	-1.674340
O	0.599546	1.371475	-2.277565
H	0.443203	0.421445	-2.102991
H	-0.437484	-1.702222	-1.680697
H	-0.180587	1.823101	-1.910897
H	0.394996	-1.192001	-0.485850

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	H42	0.979144
O1	H40	0.974571
H2	O10	0.975059
H3	O12	0.972072
O4	H8	1.000640
O4	H5	0.958645
O6	H9	1.004364
O6	H7	0.959421
O10	H11	0.978053
O12	H13	0.972636
O14	H15	0.978135
O14	H16	0.970586
O17	H19	0.973050
O17	H18	0.972493
O20	H21	0.998448
O20	H22	0.958522
O23	H25	1.000823
O23	H24	0.958554
O26	H28	0.959175
O26	H27	0.999235
O29	H31	0.973628
O29	H30	0.973471
O32	H33	0.972238
O32	H34	0.973800
O35	H36	0.958595
O35	H37	1.004403
O38	H39	0.978507
O38	H41	0.973149

Total SCF energy

	Value	Units
Total Energy	-1068.00144471	Eh
Nuclear Repulsion	1294.46976533	Eh
Electronic Energy	-2362.47121004	Eh
One Electron Energy	-4055.34930893	Eh
Two Electron Energy	1692.87809889	Eh
Potential Energy	-2129.42252630	Eh
Kinetic Energy	1061.42108159	Eh
Virial Ratio	2.00619958

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.04109	0.01325	-0.02784
y	-0.00443	0.03923	0.03480
z	0.65380	-0.04578	0.60802
μ [Debye]			1.54960

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.00144471	Eh
Dispersion correction	-0.01849496	Eh
Final Single Point Energy	-1067.88102647	Eh
Nuclear Repulsion	1294.46976533	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF8_orca
O	0.391062	-1.234742	-1.462991
H	1.422041	-1.631111	1.390169
H	2.282055	-1.489111	-1.704375
O	-2.177975	-2.260180	-1.467790
H	-2.548146	-3.046574	-1.872097
O	0.702684	1.182390	2.394333
H	0.807214	1.244854	3.345983
H	-2.185758	-2.410548	-0.479049
H	1.613883	1.345212	2.004318
O	0.493751	-1.343951	1.309354
H	0.466592	-0.468278	1.744193
O	3.211820	-1.308189	-1.485898
H	3.294496	-0.343942	-1.582729
O	3.096869	1.323132	1.413616
H	3.097705	1.541009	0.460129
H	3.351004	0.387002	1.445665
O	-3.469504	0.265250	-1.291716
H	-3.066925	-0.583283	-1.544168
H	-3.656542	0.166184	-0.341968
O	3.255448	-1.547601	1.121583
H	3.301579	-1.526561	0.124526
H	3.899860	-2.193672	1.414916
O	-3.393579	0.044541	1.518850
H	-4.128001	0.210888	2.111928
H	-2.769645	0.821430	1.613996
O	-1.820040	2.300398	-1.223107
H	-2.431914	1.517694	-1.330961
H	-2.246039	3.032579	-1.672966
O	-1.802611	2.106780	1.576803
H	-0.894443	1.883242	1.846755
H	-1.750580	2.345175	0.634198
O	-2.104449	-2.428740	1.140539
H	-1.176641	-2.225681	1.348315
H	-2.599585	-1.636266	1.415029
O	2.986220	1.544383	-1.327922
H	3.501789	2.152917	-1.859680
H	2.044242	1.585120	-1.674713
O	0.599551	1.369859	-2.277009
H	0.443155	0.419928	-2.101696
H	-0.435817	-1.702068	-1.681215
H	-0.180543	1.821786	-1.910647
H	0.395651	-1.193056	-0.484690

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	H42	0.979199
O1	H40	0.974548
H2	O10	0.975046
H3	O12	0.972074
O4	H8	1.000140
O4	H5	0.958596
O6	H9	1.004443
O6	H7	0.959409
O10	H11	0.978072
O12	H13	0.972617
O14	H15	0.978064
O14	H16	0.970542
O17	H19	0.973046
O17	H18	0.972528
O20	H21	0.998345
O20	H22	0.958498
O23	H25	1.000951
O23	H24	0.958535
O26	H28	0.959134
O26	H27	0.999324
O29	H31	0.973675
O29	H30	0.973454
O32	H33	0.972230
O32	H34	0.973920
O35	H36	0.958588
O35	H37	1.004612
O38	H39	0.978552
O38	H41	0.973142

Total SCF energy

	Value	Units
Total Energy	-1068.00151482	Eh
Nuclear Repulsion	1294.57907262	Eh
Electronic Energy	-2362.58058744	Eh
One Electron Energy	-4055.56620325	Eh
Two Electron Energy	1692.98561582	Eh
Potential Energy	-2129.42395445	Eh
Kinetic Energy	1061.42243964	Eh
Virial Ratio	2.00619836

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.07308	0.02040	-0.05269
y	-0.00149	0.03815	0.03666
z	0.65080	-0.04559	0.60521
μ [Debye]			1.54694

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.00151482	Eh
Dispersion correction	-0.01849872	Eh
Final Single Point Energy	-1067.88107366	Eh
Nuclear Repulsion	1294.57907262	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF8_orca
O	0.392393	-1.236988	-1.460366
H	1.423485	-1.632586	1.389955
H	2.283576	-1.488607	-1.701648
O	-2.178170	-2.257869	-1.470153
H	-2.550731	-3.042985	-1.874691
O	0.701994	1.181375	2.392382
H	0.806453	1.245295	3.343922
H	-2.188802	-2.406618	-0.481046
H	1.613275	1.344309	2.001839
O	0.494947	-1.345920	1.310589
H	0.468048	-0.468812	1.742599
O	3.213114	-1.306398	-1.483265
H	3.295055	-0.342131	-1.580948
O	3.095074	1.321755	1.412277
H	3.096161	1.540959	0.459185
H	3.349929	0.385758	1.443834
O	-3.469814	0.266495	-1.290384
H	-3.068161	-0.582144	-1.544117
H	-3.657654	0.166347	-0.340903
O	3.257355	-1.547511	1.122737
H	3.303772	-1.524764	0.125351
H	3.904261	-2.191175	1.415842
O	-3.393749	0.045535	1.520363
H	-4.129000	0.210341	2.112820
H	-2.770843	0.823645	1.615636
O	-1.819420	2.298721	-1.221242
H	-2.433581	1.517663	-1.329906
H	-2.242624	3.032247	-1.671500
O	-1.803238	2.106004	1.577395
H	-0.894728	1.881766	1.845769
H	-1.752259	2.344875	0.634756
O	-2.103964	-2.425700	1.137091
H	-1.176058	-2.223502	1.345335
H	-2.599055	-1.633352	1.412338
O	2.985703	1.545626	-1.329644
H	3.499935	2.154924	-1.861796
H	2.042907	1.584176	-1.675576
O	0.599525	1.365342	-2.275158
H	0.443419	0.415310	-2.099009
H	-0.434479	-1.703150	-1.681017
H	-0.180870	1.817548	-1.909805
H	0.396735	-1.197591	-0.481835

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	H42	0.979333
O1	H40	0.974531
H2	O10	0.975018
H3	O12	0.972076
O4	H8	1.000286
O4	H5	0.958572
O6	H9	1.004741
O6	H7	0.959388
O10	H11	0.978097
O12	H13	0.972660
O14	H15	0.977975
O14	H16	0.970586
O17	H19	0.973051
O17	H18	0.972571
O20	H21	0.998725
O20	H22	0.958489
O23	H25	1.001271
O23	H24	0.958520
O26	H28	0.959111
O26	H27	0.999526
O29	H31	0.973769
O29	H30	0.973498
O32	H33	0.972244
O32	H34	0.974008
O35	H36	0.958574
O35	H37	1.004997
O38	H39	0.978753
O38	H41	0.973134

Total SCF energy

	Value	Units
Total Energy	-1068.00161028	Eh
Nuclear Repulsion	1294.88040175	Eh
Electronic Energy	-2362.88201203	Eh
One Electron Energy	-4056.17212897	Eh
Two Electron Energy	1693.29011694	Eh
Potential Energy	-2129.42416190	Eh
Kinetic Energy	1061.42255162	Eh
Virial Ratio	2.00619834

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.07935	0.02225	-0.05710
y	0.00567	0.03633	0.04200
z	0.64103	-0.04394	0.59710
μ [Debye]			1.52835

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.00161028	Eh
Dispersion correction	-0.01850797	Eh
Final Single Point Energy	-1067.88108333	Eh
Nuclear Repulsion	1294.88040175	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF8_orca
O	0.396770	-1.245612	-1.454371
H	1.428627	-1.637990	1.393694
H	2.289431	-1.486702	-1.695989
O	-2.182033	-2.249212	-1.477168
H	-2.558204	-3.032202	-1.882410
O	0.699353	1.178536	2.385417
H	0.802625	1.244365	3.336954
H	-2.188997	-2.399140	-0.487639
H	1.611555	1.341772	1.995213
O	0.500435	-1.350931	1.311445
H	0.471699	-0.473416	1.742900
O	3.217933	-1.300556	-1.476266
H	3.297453	-0.336170	-1.576319
O	3.089935	1.319635	1.407953
H	3.093075	1.540563	0.455457
H	3.346594	0.383957	1.440319
O	-3.472878	0.271213	-1.287838
H	-3.070873	-0.576830	-1.543529
H	-3.660221	0.170028	-0.338364
O	3.264860	-1.543259	1.125375
H	3.303473	-1.526317	0.126792
H	3.915544	-2.183040	1.418608
O	-3.395872	0.048569	1.522868
H	-4.130209	0.210400	2.117209
H	-2.771555	0.826715	1.618538
O	-1.818078	2.295339	-1.216728
H	-2.435187	1.515745	-1.325783
H	-2.236646	3.030271	-1.668928
O	-1.806052	2.104451	1.578756
H	-0.897460	1.878357	1.846038
H	-1.754912	2.342084	0.635567
O	-2.103436	-2.415609	1.127226
H	-1.175125	-2.217169	1.337963
H	-2.597686	-1.623645	1.405772
O	2.982948	1.548850	-1.334395
H	3.494483	2.159322	-1.867760
H	2.038754	1.581018	-1.679940
O	0.598154	1.352399	-2.270214
H	0.444862	0.402297	-2.088939
H	-0.431503	-1.707036	-1.679607
H	-0.181495	1.805145	-1.903966
H	0.399734	-1.207961	-0.475398

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	H42	0.979701
O1	H40	0.974515
H2	O10	0.975043
H3	O12	0.972134
O4	H8	1.000847
O4	H5	0.958540
O6	H9	1.005494
O6	H7	0.959386
O10	H11	0.978270
O12	H13	0.972818
O14	H15	0.977787
O14	H16	0.970780
O17	H19	0.973055
O17	H18	0.972709
O20	H21	0.999473
O20	H22	0.958486
O23	H25	1.002215
O23	H24	0.958479
O26	H28	0.959067
O26	H27	1.000242
O29	H31	0.974007
O29	H30	0.973703
O32	H33	0.972394
O32	H34	0.974206
O35	H36	0.958552
O35	H37	1.005952
O38	H39	0.979312
O38	H41	0.973123

Total SCF energy

	Value	Units
Total Energy	-1068.00186526	Eh
Nuclear Repulsion	1295.67670720	Eh
Electronic Energy	-2363.67857247	Eh
One Electron Energy	-4057.76349807	Eh
Two Electron Energy	1694.08492561	Eh
Potential Energy	-2129.42314172	Eh
Kinetic Energy	1061.42127645	Eh
Virial Ratio	2.00619979

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.08010	0.02329	-0.05682
y	-0.00267	0.03642	0.03375
z	0.64286	-0.04519	0.59767
μ [Debye]			1.52842

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.00186526	Eh
Dispersion correction	-0.01853414	Eh
Final Single Point Energy	-1067.88108887	Eh
Nuclear Repulsion	1295.6767072	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF8_orca
O	0.399410	-1.250582	-1.452770
H	1.429980	-1.640886	1.397304
H	2.291920	-1.487006	-1.694834
O	-2.182893	-2.244710	-1.480086
H	-2.561174	-3.026697	-1.885414
O	0.697892	1.176028	2.382942
H	0.801683	1.242288	3.334416
H	-2.192944	-2.393628	-0.490355
H	1.610065	1.339796	1.992170
O	0.502193	-1.353652	1.311433
H	0.472352	-0.475977	1.742811
O	3.219974	-1.299362	-1.474721
H	3.298338	-0.334822	-1.575620
O	3.087772	1.319365	1.405949
H	3.091902	1.540530	0.453409
H	3.344936	0.383621	1.438537
O	-3.475226	0.273266	-1.287340
H	-3.072071	-0.574562	-1.542414
H	-3.662060	0.172929	-0.337626
O	3.265390	-1.542963	1.126139
H	3.314663	-1.517528	0.128057
H	3.920117	-2.177975	1.420982
O	-3.396416	0.049457	1.522720
H	-4.129579	0.209354	2.119062
H	-2.772399	0.828117	1.618416
O	-1.817235	2.294118	-1.215241
H	-2.435808	1.515285	-1.323845
H	-2.234307	3.029564	-1.668060
O	-1.806538	2.104339	1.579044
H	-0.898095	1.876730	1.845904
H	-1.755185	2.341225	0.635583
O	-2.104187	-2.411767	1.123579
H	-1.175740	-2.216209	1.336254
H	-2.597530	-1.619820	1.404084
O	2.981394	1.548457	-1.335913
H	3.491286	2.159503	-1.870194
H	2.036621	1.578571	-1.680429
O	0.596845	1.347167	-2.268141
H	0.445316	0.397254	-2.083737
H	-0.430111	-1.709225	-1.678699
H	-0.182085	1.800357	-1.900806
H	0.401388	-1.211706	-0.473746

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	H42	0.979798
O1	H40	0.974424
H2	O10	0.975021
H3	O12	0.972082
O4	H8	1.000922
O4	H5	0.958588
O6	H9	1.005774
O6	H7	0.959409
O10	H11	0.978412
O12	H13	0.972964
O14	H15	0.977887
O14	H16	0.970985
O17	H19	0.973104
O17	H18	0.972836
O20	H21	0.999621
O20	H22	0.958561
O23	H25	1.002430
O23	H24	0.958498
O26	H28	0.959101
O26	H27	1.000504
O29	H31	0.974100
O29	H30	0.973801
O32	H33	0.972362
O32	H34	0.974295
O35	H36	0.958553
O35	H37	1.006079
O38	H39	0.979439
O38	H41	0.973164

Total SCF energy

	Value	Units
Total Energy	-1068.00198013	Eh
Nuclear Repulsion	1295.98939614	Eh
Electronic Energy	-2363.99137626	Eh
One Electron Energy	-4058.38962074	Eh
Two Electron Energy	1694.39824448	Eh
Potential Energy	-2129.42255159	Eh
Kinetic Energy	1061.42057147	Eh
Virial Ratio	2.00620057

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.07098	0.02021	-0.05077
y	0.00895	0.03270	0.04166
z	0.65426	-0.04762	0.60664
μ [Debye]			1.55096

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.00198013	Eh
Dispersion correction	-0.01854432	Eh
Final Single Point Energy	-1067.88109278	Eh
Nuclear Repulsion	1295.98939614	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF8_orca
O	0.399405	-1.250025	-1.454208
H	1.429414	-1.639526	1.394134
H	2.293066	-1.488882	-1.696359
O	-2.183094	-2.243182	-1.478391
H	-2.560183	-3.025364	-1.884565
O	0.698068	1.174414	2.385112
H	0.803627	1.240838	3.336387
H	-2.189609	-2.395902	-0.489314
H	1.609142	1.339571	1.992786
O	0.500369	-1.355128	1.313272
H	0.471840	-0.475387	1.740493
O	3.221145	-1.300660	-1.476880
H	3.298177	-0.335928	-1.576829
O	3.088362	1.321647	1.406544
H	3.091114	1.541793	0.453557
H	3.345747	0.385934	1.438800
O	-3.476009	0.273175	-1.287623
H	-3.073318	-0.574951	-1.542628
H	-3.663951	0.172275	-0.338137
O	3.265876	-1.540886	1.126617
H	3.313463	-1.517714	0.128722
H	3.920374	-2.176162	1.421168
O	-3.395578	0.049133	1.521369
H	-4.128626	0.208228	2.118122
H	-2.773612	0.828888	1.617280
O	-1.816992	2.294365	-1.215584
H	-2.437122	1.517212	-1.324959
H	-2.233204	3.030698	-1.667895
O	-1.804781	2.105066	1.578798
H	-0.896240	1.876626	1.844456
H	-1.754489	2.343452	0.635698
O	-2.106586	-2.413846	1.126240
H	-1.177945	-2.219727	1.338656
H	-2.598596	-1.620581	1.405134
O	2.981816	1.546497	-1.334359
H	3.490961	2.157450	-1.869462
H	2.036948	1.577850	-1.677357
O	0.596517	1.348931	-2.268020
H	0.444219	0.398925	-2.085994
H	-0.430046	-1.709623	-1.678299
H	-0.183354	1.802052	-1.902483
H	0.403535	-1.213307	-0.475188

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	H42	0.979717
O1	H40	0.974390
H2	O10	0.974959
H3	O12	0.972075
O4	H8	1.000819
O4	H5	0.958636
O6	H9	1.005610
O6	H7	0.959416
O10	H11	0.978405
O12	H13	0.972950
O14	H15	0.978088
O14	H16	0.971003
O17	H19	0.973153
O17	H18	0.972885
O20	H21	0.999298
O20	H22	0.958490
O23	H25	1.002027
O23	H24	0.958533
O26	H28	0.959168
O26	H27	1.000245
O29	H31	0.974061
O29	H30	0.973759
O32	H33	0.972202
O32	H34	0.974230
O35	H36	0.958555
O35	H37	1.005687
O38	H39	0.979204
O38	H41	0.973208

Total SCF energy

	Value	Units
Total Energy	-1068.00195153	Eh
Nuclear Repulsion	1295.78263986	Eh
Electronic Energy	-2363.78459139	Eh
One Electron Energy	-4057.97376364	Eh
Two Electron Energy	1694.18917225	Eh
Potential Energy	-2129.42357383	Eh
Kinetic Energy	1061.42162230	Eh
Virial Ratio	2.00619954

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.07134	0.01931	-0.05203
y	0.00810	0.03392	0.04202
z	0.64104	-0.04465	0.59640
μ [Debye]			1.52542

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.00195153	Eh
Dispersion correction	-0.01853757	Eh
Final Single Point Energy	-1067.88109897	Eh
Nuclear Repulsion	1295.78263986	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF8_orca
O	0.401074	-1.251996	-1.454238
H	1.430279	-1.641076	1.395379
H	2.295912	-1.490391	-1.697413
O	-2.182711	-2.241131	-1.478554
H	-2.561276	-3.022635	-1.884664
O	0.697652	1.173034	2.384202
H	0.802192	1.238700	3.335655
H	-2.191449	-2.393113	-0.489421
H	1.608917	1.339911	1.993362
O	0.501448	-1.356557	1.313144
H	0.472264	-0.477944	1.742563
O	3.223488	-1.300722	-1.477242
H	3.299041	-0.335872	-1.577268
O	3.087660	1.323158	1.405929
H	3.090535	1.542798	0.452814
H	3.346230	0.387821	1.438552
O	-3.477428	0.274355	-1.287961
H	-3.074111	-0.573503	-1.543124
H	-3.665486	0.172807	-0.338585
O	3.267454	-1.538387	1.127153
H	3.312710	-1.518347	0.129227
H	3.923153	-2.172233	1.422150
O	-3.396174	0.049408	1.520917
H	-4.127715	0.209319	2.119272
H	-2.772023	0.827326	1.616986
O	-1.817267	2.294673	-1.215247
H	-2.437451	1.517691	-1.324971
H	-2.232704	3.030851	-1.668451
O	-1.804960	2.105458	1.579005
H	-0.896790	1.876823	1.845760
H	-1.753620	2.343499	0.635898
O	-2.107720	-2.414016	1.126302
H	-1.179063	-2.220452	1.338693
H	-2.599321	-1.620127	1.404415
O	2.981264	1.545751	-1.334334
H	3.490500	2.156561	-1.869516
H	2.036677	1.577003	-1.678085
O	0.595436	1.347626	-2.266915
H	0.443808	0.397296	-2.086176
H	-0.429466	-1.709182	-1.679679
H	-0.184848	1.800037	-1.901315
H	0.403734	-1.215983	-0.475307

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	H42	0.979597
O1	H40	0.974494
H2	O10	0.974905
H3	O12	0.972032
O4	H8	1.000779
O4	H5	0.958637
O6	H9	1.005489
O6	H7	0.959429
O10	H11	0.978373
O12	H13	0.972959
O14	H15	0.978099
O14	H16	0.970968
O17	H19	0.973135
O17	H18	0.972952
O20	H21	0.999153
O20	H22	0.958502
O23	H25	1.001973
O23	H24	0.958516
O26	H28	0.959135
O26	H27	1.000184
O29	H31	0.974038
O29	H30	0.973758
O32	H33	0.972101
O32	H34	0.974309
O35	H36	0.958556
O35	H37	1.005677
O38	H39	0.979176
O38	H41	0.973233

Total SCF energy

	Value	Units
Total Energy	-1068.00194573	Eh
Nuclear Repulsion	1295.73216292	Eh
Electronic Energy	-2363.73410865	Eh
One Electron Energy	-4057.87572696	Eh
Two Electron Energy	1694.14161831	Eh
Potential Energy	-2129.42463608	Eh
Kinetic Energy	1061.42269035	Eh
Virial Ratio	2.00619853

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.07308	0.01882	-0.05426
y	0.00523	0.03518	0.04041
z	0.64294	-0.04494	0.59800
μ [Debye]			1.52970

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.00194573	Eh
Dispersion correction	-0.01853502	Eh
Final Single Point Energy	-1067.88110218	Eh
Nuclear Repulsion	1295.73216292	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF8_orca
O	0.401074	-1.251996	-1.454238
H	1.430279	-1.641076	1.395379
H	2.295912	-1.490391	-1.697413
O	-2.182711	-2.241131	-1.478554
H	-2.561276	-3.022635	-1.884664
O	0.697652	1.173034	2.384202
H	0.802192	1.238700	3.335655
H	-2.191449	-2.393113	-0.489421
H	1.608917	1.339911	1.993362
O	0.501448	-1.356557	1.313144
H	0.472264	-0.477944	1.742563
O	3.223488	-1.300722	-1.477242
H	3.299041	-0.335872	-1.577268
O	3.087660	1.323158	1.405929
H	3.090535	1.542798	0.452814
H	3.346230	0.387821	1.438552
O	-3.477428	0.274355	-1.287961
H	-3.074111	-0.573503	-1.543124
H	-3.665486	0.172807	-0.338585
O	3.267454	-1.538387	1.127153
H	3.312710	-1.518347	0.129227
H	3.923153	-2.172233	1.422150
O	-3.396174	0.049408	1.520917
H	-4.127715	0.209319	2.119272
H	-2.772023	0.827326	1.616986
O	-1.817267	2.294673	-1.215247
H	-2.437451	1.517691	-1.324971
H	-2.232704	3.030851	-1.668451
O	-1.804960	2.105458	1.579005
H	-0.896790	1.876823	1.845760
H	-1.753620	2.343499	0.635898
O	-2.107720	-2.414016	1.126302
H	-1.179063	-2.220452	1.338693
H	-2.599321	-1.620127	1.404415
O	2.981264	1.545751	-1.334334
H	3.490500	2.156561	-1.869516
H	2.036677	1.577003	-1.678085
O	0.595436	1.347626	-2.266915
H	0.443808	0.397296	-2.086176
H	-0.429466	-1.709182	-1.679679
H	-0.184848	1.800037	-1.901315
H	0.403734	-1.215983	-0.475307

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	H42	0.979597
O1	H40	0.974494
H2	O10	0.974905
H3	O12	0.972032
O4	H8	1.000779
O4	H5	0.958637
O6	H9	1.005489
O6	H7	0.959429
O10	H11	0.978373
O12	H13	0.972959
O14	H15	0.978099
O14	H16	0.970968
O17	H19	0.973135
O17	H18	0.972952
O20	H21	0.999153
O20	H22	0.958502
O23	H25	1.001973
O23	H24	0.958516
O26	H28	0.959135
O26	H27	1.000184
O29	H31	0.974038
O29	H30	0.973758
O32	H33	0.972101
O32	H34	0.974309
O35	H36	0.958556
O35	H37	1.005677
O38	H39	0.979176
O38	H41	0.973233

Total SCF energy

	Value	Units
Total Energy	-1068.00194730	Eh
Nuclear Repulsion	1295.73216292	Eh
Electronic Energy	-2363.73411023	Eh
One Electron Energy	-4057.87575814	Eh
Two Electron Energy	1694.14164792	Eh
Potential Energy	-2129.42473119	Eh
Kinetic Energy	1061.42278389	Eh
Virial Ratio	2.00619844

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.07308	0.01883	-0.05426
y	0.00523	0.03522	0.04045
z	0.64294	-0.04495	0.59799
μ [Debye]			1.52966

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.0019473	Eh
Dispersion correction	-0.01853502	Eh
Final Single Point Energy	-1067.88110376	Eh
Nuclear Repulsion	1295.73216292	Eh

Report data

This HTML file

Title:	/15H2O/14H2O/gas CONF8_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496877
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H28O14
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