/15H2O/14H2O/gas CONF4

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF4_orca
O	0.191483	-1.062299	-1.073774
H	1.562630	-1.888805	1.460804
H	1.932467	-1.153745	-1.684614
O	-2.205145	-2.330193	-1.359002
H	-2.413017	-3.182452	-1.745213
O	1.043356	0.840367	2.758751
H	1.181703	0.950035	3.701249
H	-2.282914	-2.428322	-0.368166
H	1.920606	1.036863	2.312329
O	0.637791	-1.609847	1.566318
H	0.693408	-0.775623	2.074438
O	2.895255	-1.000288	-1.667592
H	2.976897	-0.033329	-1.678459
O	3.301930	1.129510	1.520978
H	3.528412	0.196637	1.361048
H	3.143143	1.502369	0.634726
O	-3.579190	0.221042	-1.509085
H	-3.216744	-0.665657	-1.651330
H	-3.527737	0.339783	-0.544907
O	3.391523	-1.611906	0.830749
H	3.267057	-1.445090	-0.145444
H	4.128972	-2.218443	0.914885
O	-3.060464	0.310045	1.282326
H	-3.751547	0.647122	1.855183
H	-2.295545	0.962075	1.345455
O	-2.071287	2.092615	-2.677012
H	-2.689978	1.435121	-2.271492
H	-2.043300	1.884478	-3.611707
O	-1.098423	1.976467	1.366592
H	-0.376500	1.680885	1.947475
H	-0.708858	1.986166	0.468683
O	-2.240294	-2.324406	1.255252
H	-1.314069	-2.305800	1.532191
H	-2.573943	-1.417755	1.409305
O	2.644794	1.829006	-1.132905
H	2.987735	2.596759	-1.592797
H	1.654964	1.878152	-1.185993
O	0.019694	1.623252	-1.133128
H	-0.004815	0.638323	-1.144143
H	-0.596870	-1.569351	-1.353878
H	-0.672431	1.905064	-1.784071
H	0.301574	-1.252099	-0.115242

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	0.983325
O1	H40	0.978295
H2	O10	0.971740
H3	O12	0.975089
O4	H8	0.998716
O4	H5	0.958496
O6	H9	1.003728
O6	H7	0.958890
O10	H11	0.978371
O12	H13	0.970460
O14	H15	0.973203
O14	H16	0.974515
O17	H19	0.972824
O17	H18	0.968419
O20	H22	0.958539
O20	H21	0.998134
O23	H25	1.007090
O23	H24	0.958844
O26	H28	0.957997
O26	H27	0.989709
O29	H31	0.978824
O29	H30	0.972608
O32	H33	0.966920
O32	H34	0.978300
O35	H36	0.958412
O35	H37	0.992470
O38	H41	0.991051
O38	H39	0.985295

Total SCF energy

	Value	Units
Total Energy	-1068.00122694	Eh
Nuclear Repulsion	1304.37697640	Eh
Electronic Energy	-2372.37820334	Eh
One Electron Energy	-4075.05211720	Eh
Two Electron Energy	1702.67391385	Eh
Potential Energy	-2129.42774812	Eh
Kinetic Energy	1061.42652118	Eh
Virial Ratio	2.00619422

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.89000	-0.04567	0.84433
y	-0.71864	0.09064	-0.62800
z	0.06940	0.04800	0.11740
μ [Debye]			2.69125

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.00122694	Eh
Dispersion correction	-0.0189459	Eh
Final Single Point Energy	-1067.88131312	Eh
Nuclear Repulsion	1304.3769764	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF4_orca
O	0.191625	-1.062830	-1.074488
H	1.562639	-1.888960	1.461123
H	1.932558	-1.153734	-1.685128
O	-2.206545	-2.329822	-1.358831
H	-2.413210	-3.182016	-1.745760
O	1.043206	0.840517	2.758625
H	1.181578	0.950016	3.701127
H	-2.278662	-2.430588	-0.367840
H	1.920384	1.037148	2.312175
O	0.637802	-1.609503	1.565775
H	0.693375	-0.775651	2.074525
O	2.895393	-1.000577	-1.667306
H	2.977314	-0.033657	-1.678266
O	3.301860	1.129497	1.521113
H	3.528811	0.196790	1.361038
H	3.142847	1.502446	0.634911
O	-3.579865	0.220994	-1.508663
H	-3.216393	-0.665186	-1.651508
H	-3.527479	0.339639	-0.544523
O	3.391521	-1.611691	0.831082
H	3.266653	-1.445708	-0.145196
H	4.128705	-2.218589	0.915406
O	-3.060462	0.310092	1.282508
H	-3.751343	0.647157	1.855631
H	-2.295634	0.962244	1.345216
O	-2.071732	2.092676	-2.676192
H	-2.689911	1.433704	-2.272365
H	-2.044728	1.887684	-3.611555
O	-1.098426	1.976567	1.366098
H	-0.376885	1.681111	1.947597
H	-0.708438	1.985182	0.468383
O	-2.240321	-2.324351	1.255588
H	-1.314069	-2.304997	1.532390
H	-2.574396	-1.417780	1.408780
O	2.644939	1.828656	-1.133008
H	2.988065	2.596262	-1.592892
H	1.655142	1.878435	-1.185486
O	0.020025	1.622953	-1.133802
H	-0.005145	0.638026	-1.143429
H	-0.597674	-1.568961	-1.353637
H	-0.672092	1.904375	-1.784898
H	0.301278	-1.250868	-0.115549

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	0.983334
O1	H40	0.978308
H2	O10	0.971788
H3	O12	0.975103
O4	H8	0.998708
O4	H5	0.958467
O6	H9	1.003704
O6	H7	0.958878
O10	H11	0.978378
O12	H13	0.970446
O14	H15	0.973177
O14	H16	0.974541
O17	H19	0.972824
O17	H18	0.968417
O20	H22	0.958580
O20	H21	0.998129
O23	H25	1.007073
O23	H24	0.958853
O26	H28	0.957943
O26	H27	0.989680
O29	H31	0.978804
O29	H30	0.972654
O32	H33	0.966921
O32	H34	0.978236
O35	H36	0.958357
O35	H37	0.992436
O38	H41	0.991035
O38	H39	0.985296

Total SCF energy

	Value	Units
Total Energy	-1068.00122756	Eh
Nuclear Repulsion	1304.37495626	Eh
Electronic Energy	-2372.37618382	Eh
One Electron Energy	-4075.04610888	Eh
Two Electron Energy	1702.66992506	Eh
Potential Energy	-2129.42834212	Eh
Kinetic Energy	1061.42711456	Eh
Virial Ratio	2.00619365

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.89500	-0.04630	0.84870
y	-0.71819	0.09077	-0.62741
z	0.06931	0.04805	0.11736
μ [Debye]			2.69922

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.00122756	Eh
Dispersion correction	-0.01894631	Eh
Final Single Point Energy	-1067.88131079	Eh
Nuclear Repulsion	1304.37495626	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF4_orca
O	0.191795	-1.062756	-1.074422
H	1.562539	-1.888726	1.460981
H	1.932704	-1.153917	-1.685074
O	-2.205507	-2.330185	-1.358953
H	-2.413090	-3.182475	-1.745184
O	1.043155	0.840666	2.758640
H	1.181451	0.950082	3.701165
H	-2.281961	-2.428767	-0.368072
H	1.920434	1.037141	2.312306
O	0.637715	-1.609327	1.565834
H	0.693347	-0.775396	2.074438
O	2.895513	-1.000664	-1.667196
H	2.977336	-0.033732	-1.678124
O	3.301866	1.129511	1.521217
H	3.528744	0.196768	1.361177
H	3.142914	1.502435	0.635007
O	-3.579580	0.220797	-1.508740
H	-3.216532	-0.665598	-1.651335
H	-3.527779	0.339395	-0.544547
O	3.391473	-1.611788	0.831237
H	3.266971	-1.445446	-0.145034
H	4.128628	-2.218692	0.915627
O	-3.060387	0.309860	1.282529
H	-3.751297	0.646925	1.855618
H	-2.295634	0.962098	1.345180
O	-2.071680	2.092745	-2.675947
H	-2.689980	1.434047	-2.271816
H	-2.045580	1.888242	-3.611449
O	-1.098458	1.976478	1.365962
H	-0.376838	1.681224	1.947440
H	-0.708499	1.985251	0.468232
O	-2.239766	-2.324584	1.255394
H	-1.313472	-2.304867	1.531983
H	-2.574229	-1.418168	1.408872
O	2.645006	1.828732	-1.132740
H	2.988262	2.596113	-1.592923
H	1.655241	1.878013	-1.186285
O	0.020100	1.622909	-1.133769
H	-0.004730	0.638003	-1.144343
H	-0.597257	-1.569037	-1.353911
H	-0.672129	1.904698	-1.784606
H	0.301501	-1.251304	-0.115602

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	0.983322
O1	H40	0.978283
H2	O10	0.971781
H3	O12	0.975093
O4	H8	0.998704
O4	H5	0.958469
O6	H9	1.003711
O6	H7	0.958880
O10	H11	0.978373
O12	H13	0.970449
O14	H15	0.973189
O14	H16	0.974529
O17	H19	0.972840
O17	H18	0.968418
O20	H22	0.958567
O20	H21	0.998136
O23	H25	1.007068
O23	H24	0.958854
O26	H28	0.957949
O26	H27	0.989697
O29	H31	0.978808
O29	H30	0.972639
O32	H33	0.966908
O32	H34	0.978269
O35	H36	0.958367
O35	H37	0.992437
O38	H41	0.991047
O38	H39	0.985276

Total SCF energy

	Value	Units
Total Energy	-1068.00123458	Eh
Nuclear Repulsion	1304.39244347	Eh
Electronic Energy	-2372.39367805	Eh
One Electron Energy	-4075.08416988	Eh
Two Electron Energy	1702.69049183	Eh
Potential Energy	-2129.42850611	Eh
Kinetic Energy	1061.42727153	Eh
Virial Ratio	2.00619351

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.88944	-0.04579	0.84365
y	-0.71623	0.09048	-0.62575
z	0.06794	0.04792	0.11586
μ [Debye]			2.68606

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.00123458	Eh
Dispersion correction	-0.0189464	Eh
Final Single Point Energy	-1067.8813139	Eh
Nuclear Repulsion	1304.39244347	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF4_orca
O	0.191795	-1.062756	-1.074422
H	1.562539	-1.888726	1.460981
H	1.932704	-1.153917	-1.685074
O	-2.205507	-2.330185	-1.358953
H	-2.413090	-3.182475	-1.745184
O	1.043155	0.840666	2.758640
H	1.181451	0.950082	3.701165
H	-2.281961	-2.428767	-0.368072
H	1.920434	1.037141	2.312306
O	0.637715	-1.609327	1.565834
H	0.693347	-0.775396	2.074438
O	2.895513	-1.000664	-1.667196
H	2.977336	-0.033732	-1.678124
O	3.301866	1.129511	1.521217
H	3.528744	0.196768	1.361177
H	3.142914	1.502435	0.635007
O	-3.579580	0.220797	-1.508740
H	-3.216532	-0.665598	-1.651335
H	-3.527779	0.339395	-0.544547
O	3.391473	-1.611788	0.831237
H	3.266971	-1.445446	-0.145034
H	4.128628	-2.218692	0.915627
O	-3.060387	0.309860	1.282529
H	-3.751297	0.646925	1.855618
H	-2.295634	0.962098	1.345180
O	-2.071680	2.092745	-2.675947
H	-2.689980	1.434047	-2.271816
H	-2.045580	1.888242	-3.611449
O	-1.098458	1.976478	1.365962
H	-0.376838	1.681224	1.947440
H	-0.708499	1.985251	0.468232
O	-2.239766	-2.324584	1.255394
H	-1.313472	-2.304867	1.531983
H	-2.574229	-1.418168	1.408872
O	2.645006	1.828732	-1.132740
H	2.988262	2.596113	-1.592923
H	1.655241	1.878013	-1.186285
O	0.020100	1.622909	-1.133769
H	-0.004730	0.638003	-1.144343
H	-0.597257	-1.569037	-1.353911
H	-0.672129	1.904698	-1.784606
H	0.301501	-1.251304	-0.115602

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	0.983322
O1	H40	0.978283
H2	O10	0.971781
H3	O12	0.975093
O4	H8	0.998704
O4	H5	0.958469
O6	H9	1.003711
O6	H7	0.958880
O10	H11	0.978373
O12	H13	0.970449
O14	H15	0.973189
O14	H16	0.974529
O17	H19	0.972840
O17	H18	0.968418
O20	H22	0.958567
O20	H21	0.998136
O23	H25	1.007068
O23	H24	0.958854
O26	H28	0.957949
O26	H27	0.989697
O29	H31	0.978808
O29	H30	0.972639
O32	H33	0.966908
O32	H34	0.978269
O35	H36	0.958367
O35	H37	0.992437
O38	H41	0.991047
O38	H39	0.985276

Total SCF energy

	Value	Units
Total Energy	-1068.00122947	Eh
Nuclear Repulsion	1304.39244347	Eh
Electronic Energy	-2372.39367294	Eh
One Electron Energy	-4075.08379369	Eh
Two Electron Energy	1702.69012075	Eh
Potential Energy	-2129.42826401	Eh
Kinetic Energy	1061.42703454	Eh
Virial Ratio	2.00619373

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.88944	-0.04542	0.84402
y	-0.71623	0.09034	-0.62589
z	0.06794	0.04802	0.11597
μ [Debye]			2.68704

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.00122947	Eh
Dispersion correction	-0.0189464	Eh
Final Single Point Energy	-1067.8813088	Eh
Nuclear Repulsion	1304.39244347	Eh

Report data

This HTML file

Title:	/15H2O/14H2O/gas CONF4_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496871
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 )

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