/5H2O/5H2O-solo/gas CONF24_orca

Title:	/5H2O/5H2O-solo/gas CONF24_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495383
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H10O5
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 )

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF24_orca
O	1.978156	-1.177603	0.405473
H	1.935305	-0.257454	0.045330
H	2.470318	-1.112634	1.225595
H	-1.556467	-0.845595	0.245632
O	-0.505805	-2.071097	0.675182
H	-0.562499	-2.813016	0.067979
O	1.805394	1.309595	-0.518428
H	2.202754	1.404678	-1.385618
H	0.429911	-1.755319	0.613159
H	0.860353	1.578353	-0.634015
O	-2.166847	-0.097616	0.034098
H	-2.665208	0.057566	0.840312
O	-0.740757	1.957982	-0.900226
H	-1.039790	2.746010	-0.440806
H	-1.310341	1.216884	-0.582785

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	0.989047
O1	H3	0.958668
H4	O11	0.988323
O5	H9	0.989508
O5	H6	0.960392
O7	H10	0.989289
O7	H8	0.958621
O11	H12	0.960430
O13	H15	0.987128
O13	H14	0.959935

Total SCF energy

	Value	Units
Total Energy	-381.39481476	Eh
Nuclear Repulsion	207.26163110	Eh
Electronic Energy	-588.65644586	Eh
One Electron Energy	-938.51241282	Eh
Two Electron Energy	349.85596697	Eh
Potential Energy	-760.55285139	Eh
Kinetic Energy	379.15803664	Eh
Virial Ratio	2.00589933

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.02002	0.01014	0.03016
y	0.31376	-0.03200	0.28176
z	0.50157	-0.07473	0.42683
μ [Debye]			1.30225

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39481476	Eh
Dispersion correction	-0.00397175	Eh
Final Single Point Energy	-381.36269359	Eh
Nuclear Repulsion	207.2616311	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF24_orca
O	1.978025	-1.174261	0.404499
H	1.936341	-0.254450	0.043924
H	2.469612	-1.108967	1.224425
H	-1.564088	-0.849209	0.247264
O	-0.506333	-2.069265	0.674160
H	-0.565188	-2.812695	0.071655
O	1.810379	1.312479	-0.519448
H	2.205698	1.403907	-1.387729
H	0.429623	-1.755509	0.610749
H	0.865292	1.579742	-0.634670
O	-2.168544	-0.095857	0.035717
H	-2.670064	0.056878	0.837833
O	-0.737415	1.956077	-0.896530
H	-1.039841	2.739041	-0.434709
H	-1.309017	1.212823	-0.586258

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	0.988840
O1	H3	0.958227
H4	O11	0.988766
O5	H9	0.989180
O5	H6	0.958731
O7	H10	0.988886
O7	H8	0.958409
O11	H12	0.958249
O13	H15	0.987636
O13	H14	0.958005

Total SCF energy

	Value	Units
Total Energy	-381.39482424	Eh
Nuclear Repulsion	207.29229501	Eh
Electronic Energy	-588.68711925	Eh
One Electron Energy	-938.56990487	Eh
Two Electron Energy	349.88278562	Eh
Potential Energy	-760.56439011	Eh
Kinetic Energy	379.16956587	Eh
Virial Ratio	2.00586877

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.00512	0.01160	0.01672
y	0.29400	-0.02907	0.26493
z	0.49583	-0.07302	0.42280
μ [Debye]			1.26894

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39482424	Eh
Dispersion correction	-0.00397066	Eh
Final Single Point Energy	-381.36272429	Eh
Nuclear Repulsion	207.29229501	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF24_orca
O	1.976109	-1.169306	0.402439
H	1.938003	-0.249683	0.041224
H	2.467588	-1.104229	1.222089
H	-1.565589	-0.847075	0.245382
O	-0.509841	-2.067141	0.674456
H	-0.567497	-2.813775	0.077753
O	1.819199	1.317071	-0.522659
H	2.209968	1.403858	-1.393379
H	0.424519	-1.749836	0.609877
H	0.873102	1.580735	-0.634988
O	-2.176130	-0.098628	0.032854
H	-2.677912	0.051809	0.833440
O	-0.733921	1.949376	-0.890766
H	-1.035203	2.729819	-0.426725
H	-1.307912	1.207742	-0.580121

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	0.988754
O1	H3	0.957921
H4	O11	0.988990
O5	H9	0.988879
O5	H6	0.957518
O7	H10	0.988552
O7	H8	0.958324
O11	H12	0.956742
O13	H15	0.987921
O13	H14	0.956659

Total SCF energy

	Value	Units
Total Energy	-381.39481698	Eh
Nuclear Repulsion	207.28983835	Eh
Electronic Energy	-588.68465533	Eh
One Electron Energy	-938.55417440	Eh
Two Electron Energy	349.86951907	Eh
Potential Energy	-760.57302313	Eh
Kinetic Energy	379.17820616	Eh
Virial Ratio	2.00584583

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.00685	0.01058	0.01743
y	0.28851	-0.03101	0.25750
z	0.50100	-0.07376	0.42724
μ [Debye]			1.26873

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39481698	Eh
Dispersion correction	-0.00397134	Eh
Final Single Point Energy	-381.36273614	Eh
Nuclear Repulsion	207.28983835	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF24_orca
O	1.975069	-1.165808	0.401362
H	1.940517	-0.246327	0.039290
H	2.466522	-1.101342	1.221174
H	-1.571235	-0.849661	0.245260
O	-0.511127	-2.064441	0.675019
H	-0.569478	-2.814619	0.082371
O	1.825275	1.320036	-0.525638
H	2.212791	1.404459	-1.398124
H	0.422806	-1.747045	0.608600
H	0.878268	1.581245	-0.635347
O	-2.179653	-0.100102	0.030959
H	-2.685615	0.049964	0.829527
O	-0.731026	1.945634	-0.886245
H	-1.032447	2.724887	-0.419390
H	-1.306176	1.203864	-0.577945

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	0.988805
O1	H3	0.958005
H4	O11	0.988907
O5	H9	0.988627
O5	H6	0.957812
O7	H10	0.988478
O7	H8	0.958399
O11	H12	0.957198
O13	H15	0.987962
O13	H14	0.957102

Total SCF energy

	Value	Units
Total Energy	-381.39482907	Eh
Nuclear Repulsion	207.28106460	Eh
Electronic Energy	-588.67589367	Eh
One Electron Energy	-938.54057949	Eh
Two Electron Energy	349.86468582	Eh
Potential Energy	-760.57147180	Eh
Kinetic Energy	379.17664273	Eh
Virial Ratio	2.00585001

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00094	0.01175	0.01081
y	0.27866	-0.03063	0.24803
z	0.50317	-0.07431	0.42886
μ [Debye]			1.25956

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39482907	Eh
Dispersion correction	-0.00397041	Eh
Final Single Point Energy	-381.36274583	Eh
Nuclear Repulsion	207.2810646	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF24_orca
O	1.971941	-1.158601	0.399267
H	1.945609	-0.240401	0.032536
H	2.463373	-1.093803	1.219422
H	-1.582053	-0.853877	0.243676
O	-0.514616	-2.058157	0.679028
H	-0.572113	-2.815143	0.093430
O	1.839433	1.325253	-0.534788
H	2.220500	1.407691	-1.410422
H	0.417931	-1.738204	0.608165
H	0.890515	1.582024	-0.638181
O	-2.190111	-0.105804	0.023717
H	-2.704754	0.044628	0.818425
O	-0.723846	1.937128	-0.872373
H	-1.024958	2.713807	-0.398169
H	-1.302347	1.194217	-0.572875

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	0.989078
O1	H3	0.958310
H4	O11	0.988802
O5	H9	0.988451
O5	H6	0.958780
O7	H10	0.988467
O7	H8	0.958511
O11	H12	0.958670
O13	H15	0.988068
O13	H14	0.958524

Total SCF energy

	Value	Units
Total Energy	-381.39484566	Eh
Nuclear Repulsion	207.24007495	Eh
Electronic Energy	-588.63492062	Eh
One Electron Energy	-938.46600927	Eh
Two Electron Energy	349.83108865	Eh
Potential Energy	-760.56265304	Eh
Kinetic Energy	379.16780738	Eh
Virial Ratio	2.00587349

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.01157	0.01397	0.00240
y	0.26744	-0.03017	0.23726
z	0.50466	-0.07517	0.42949
μ [Debye]			1.24720

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39484566	Eh
Dispersion correction	-0.00396883	Eh
Final Single Point Energy	-381.36275267	Eh
Nuclear Repulsion	207.24007495	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF24_orca
O	1.971366	-1.157742	0.399064
H	1.947131	-0.240075	0.031091
H	2.462337	-1.092887	1.219411
H	-1.583687	-0.854948	0.243115
O	-0.514557	-2.056818	0.681023
H	-0.570781	-2.814438	0.096503
O	1.840960	1.324889	-0.537737
H	2.219554	1.408208	-1.414330
H	0.417889	-1.736380	0.609246
H	0.891266	1.580374	-0.637973
O	-2.191696	-0.107707	0.020115
H	-2.708722	0.043206	0.812767
O	-0.722715	1.936893	-0.868429
H	-1.021328	2.713338	-0.393157
H	-1.302509	1.194852	-0.569855

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	0.988991
O1	H3	0.958242
H4	O11	0.988824
O5	H9	0.988579
O5	H6	0.958547
O7	H10	0.988554
O7	H8	0.958484
O11	H12	0.958326
O13	H15	0.987893
O13	H14	0.958081

Total SCF energy

	Value	Units
Total Energy	-381.39484652	Eh
Nuclear Repulsion	207.25435496	Eh
Electronic Energy	-588.64920148	Eh
One Electron Energy	-938.49276804	Eh
Two Electron Energy	349.84356656	Eh
Potential Energy	-760.56470795	Eh
Kinetic Energy	379.16986142	Eh
Virial Ratio	2.00586804

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.01296	0.01419	0.00123
y	0.26820	-0.02963	0.23857
z	0.50669	-0.07554	0.43115
μ [Debye]			1.25249

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39484652	Eh
Dispersion correction	-0.00396902	Eh
Final Single Point Energy	-381.3627551	Eh
Nuclear Repulsion	207.25435496	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF24_orca
O	1.971366	-1.157742	0.399064
H	1.947131	-0.240075	0.031091
H	2.462337	-1.092887	1.219411
H	-1.583687	-0.854948	0.243115
O	-0.514557	-2.056818	0.681023
H	-0.570781	-2.814438	0.096503
O	1.840960	1.324889	-0.537737
H	2.219554	1.408208	-1.414330
H	0.417889	-1.736380	0.609246
H	0.891266	1.580374	-0.637973
O	-2.191696	-0.107707	0.020115
H	-2.708722	0.043206	0.812767
O	-0.722715	1.936893	-0.868429
H	-1.021328	2.713338	-0.393157
H	-1.302509	1.194852	-0.569855

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	0.988991
O1	H3	0.958242
H4	O11	0.988824
O5	H9	0.988579
O5	H6	0.958547
O7	H10	0.988554
O7	H8	0.958484
O11	H12	0.958326
O13	H15	0.987893
O13	H14	0.958081

Total SCF energy

	Value	Units
Total Energy	-381.39485184	Eh
Nuclear Repulsion	207.25435496	Eh
Electronic Energy	-588.64920679	Eh
One Electron Energy	-938.49307022	Eh
Two Electron Energy	349.84386342	Eh
Potential Energy	-760.56505052	Eh
Kinetic Energy	379.17019868	Eh
Virial Ratio	2.00586716

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.01296	0.01419	0.00123
y	0.26820	-0.02963	0.23858
z	0.50669	-0.07556	0.43113
μ [Debye]			1.25246

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39485184	Eh
Dispersion correction	-0.00396902	Eh
Final Single Point Energy	-381.36276042	Eh
Nuclear Repulsion	207.25435496	Eh

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