/6H2O/6Agua-solo/gas CONF14_orca

Title:	/6H2O/6Agua-solo/gas CONF14_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/499018
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H12O6
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]

18
/6H2O/6Agua-solo/gas CONF14_orca
O	-1.204636	-1.945282	0.560459
H	-0.987872	-2.877379	0.606504
H	-0.998775	-1.669213	-0.354999
H	0.099558	2.346877	-1.762120
H	-1.119621	-1.162748	-2.651266
H	-0.139881	-0.926036	1.626467
O	-0.889126	1.846946	1.107032
H	-1.811184	1.613211	1.231374
O	2.222735	-0.094829	-0.244965
H	1.690423	0.605710	-0.648210
H	-0.373807	1.127285	1.568813
H	2.014514	-0.872922	-0.766586
O	-0.493780	-1.048323	-1.934861
H	-0.368726	-0.081621	-1.829048
O	0.031570	1.515591	-1.291865
H	-0.374669	1.711308	-0.397393
O	0.439525	-0.237797	2.005389
H	1.215209	-0.231015	1.420459

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	0.958077
O1	H3	0.978088
H4	O15	0.957496
H5	O13	0.958126
H6	O17	0.976200
O7	H8	0.959314
O7	H11	0.998352
O9	H10	0.967842
O9	H12	0.959621
O13	H14	0.980483
O15	H16	1.001706
O17	H18	0.971532

Total SCF energy

	Value	Units
Total Energy	-457.67782730	Eh
Nuclear Repulsion	300.41790707	Eh
Electronic Energy	-758.09573437	Eh
One Electron Energy	-1229.23579560	Eh
Two Electron Energy	471.14006123	Eh
Potential Energy	-912.64709374	Eh
Kinetic Energy	454.96926644	Eh
Virial Ratio	2.00595328

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.13817	0.13242	-1.00575
y	-0.40715	0.13994	-0.26721
z	-1.96302	0.18696	-1.77606
μ [Debye]			5.23223

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.6778273	Eh
Dispersion correction	-0.00600273	Eh
Final Single Point Energy	-457.63675127	Eh
Nuclear Repulsion	300.41790707	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF14_orca
O	-1.203735	-1.946543	0.559565
H	-0.988540	-2.878843	0.605242
H	-0.996954	-1.669503	-0.355396
H	0.094253	2.348257	-1.763888
H	-1.118431	-1.163782	-2.647834
H	-0.142093	-0.925181	1.627162
O	-0.888298	1.849176	1.108323
H	-1.811012	1.618564	1.232758
O	2.221387	-0.097918	-0.244933
H	1.692012	0.605040	-0.647834
H	-0.375262	1.128787	1.571546
H	2.013162	-0.873061	-0.771254
O	-0.488797	-1.049082	-1.935003
H	-0.366237	-0.083153	-1.827357
O	0.035337	1.517464	-1.289523
H	-0.377767	1.709348	-0.396859
O	0.438577	-0.236343	2.003365
H	1.213856	-0.233465	1.417101

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	0.957903
O1	H3	0.978092
H4	O15	0.958494
H5	O13	0.957979
H6	O17	0.976322
O7	H8	0.959201
O7	H11	0.998370
O9	H10	0.967841
O9	H12	0.959801
O13	H14	0.979606
O15	H16	1.002159
O17	H18	0.971993

Total SCF energy

	Value	Units
Total Energy	-457.67787002	Eh
Nuclear Repulsion	300.43989186	Eh
Electronic Energy	-758.11776187	Eh
One Electron Energy	-1229.28501770	Eh
Two Electron Energy	471.16725582	Eh
Potential Energy	-912.64557227	Eh
Kinetic Energy	454.96770226	Eh
Virial Ratio	2.00595684

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.15861	0.13644	-1.02216
y	-0.40827	0.13896	-0.26931
z	-1.96454	0.18748	-1.77706
μ [Debye]			5.25562

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67787002	Eh
Dispersion correction	-0.00600323	Eh
Final Single Point Energy	-457.63675676	Eh
Nuclear Repulsion	300.43989186	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF14_orca
O	-1.204462	-1.948877	0.558575
H	-0.989236	-2.880995	0.605676
H	-0.993036	-1.671604	-0.355176
H	0.090694	2.348247	-1.767540
H	-1.116306	-1.165453	-2.645061
H	-0.144037	-0.925275	1.626508
O	-0.889218	1.851325	1.110449
H	-1.811804	1.620424	1.234459
O	2.219256	-0.101193	-0.245720
H	1.692086	0.604614	-0.646796
H	-0.375180	1.130532	1.572222
H	2.009790	-0.873219	-0.776389
O	-0.484831	-1.050430	-1.934048
H	-0.362320	-0.085109	-1.826565
O	0.033188	1.519811	-1.288053
H	-0.370627	1.716134	-0.391868
O	0.436566	-0.235615	2.001319
H	1.210935	-0.233549	1.413190

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	0.957802
O1	H3	0.978020
H4	O15	0.958917
H5	O13	0.957878
H6	O17	0.976327
O7	H8	0.959093
O7	H11	0.998505
O9	H10	0.967953
O9	H12	0.959953
O13	H14	0.978982
O15	H16	1.002376
O17	H18	0.972393

Total SCF energy

	Value	Units
Total Energy	-457.67788306	Eh
Nuclear Repulsion	300.43137621	Eh
Electronic Energy	-758.10925927	Eh
One Electron Energy	-1229.26763553	Eh
Two Electron Energy	471.15837626	Eh
Potential Energy	-912.64402555	Eh
Kinetic Energy	454.96614248	Eh
Virial Ratio	2.00596031

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.14869	0.13521	-1.01348
y	-0.40394	0.13578	-0.26816
z	-1.96636	0.18768	-1.77867
μ [Debye]			5.24789

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67788306	Eh
Dispersion correction	-0.00600341	Eh
Final Single Point Energy	-457.63676112	Eh
Nuclear Repulsion	300.43137621	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF14_orca
O	-1.204969	-1.949913	0.558287
H	-0.988556	-2.881837	0.606342
H	-0.992050	-1.673145	-0.355250
H	0.091391	2.348310	-1.765525
H	-1.114079	-1.166215	-2.645571
H	-0.144443	-0.925430	1.625675
O	-0.887921	1.852761	1.110673
H	-1.810778	1.622888	1.235460
O	2.218813	-0.101462	-0.246342
H	1.692842	0.605092	-0.647634
H	-0.374238	1.130252	1.570328
H	2.007539	-0.873829	-0.775585
O	-0.483674	-1.050173	-1.933633
H	-0.363814	-0.084026	-1.825310
O	0.033292	1.520137	-1.287515
H	-0.374239	1.715884	-0.393175
O	0.436233	-0.236344	2.001150
H	1.210109	-0.233183	1.412808

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	0.957928
O1	H3	0.978000
H4	O15	0.957987
H5	O13	0.957983
H6	O17	0.976220
O7	H8	0.959207
O7	H11	0.998585
O9	H10	0.967936
O9	H12	0.959836
O13	H14	0.979561
O15	H16	1.002119
O17	H18	0.972132

Total SCF energy

	Value	Units
Total Energy	-457.67789039	Eh
Nuclear Repulsion	300.43589174	Eh
Electronic Energy	-758.11378213	Eh
One Electron Energy	-1229.27325094	Eh
Two Electron Energy	471.15946881	Eh
Potential Energy	-912.64541605	Eh
Kinetic Energy	454.96752566	Eh
Virial Ratio	2.00595727

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.15188	0.13591	-1.01596
y	-0.40390	0.13613	-0.26778
z	-1.96660	0.18762	-1.77897
μ [Debye]			5.25152

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67789039	Eh
Dispersion correction	-0.00600409	Eh
Final Single Point Energy	-457.63676653	Eh
Nuclear Repulsion	300.43589174	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF14_orca
O	-1.204560	-1.952013	0.558201
H	-0.987412	-2.883809	0.606139
H	-0.992177	-1.674928	-0.355335
H	0.089089	2.348489	-1.766117
H	-1.110302	-1.167443	-2.644869
H	-0.145944	-0.925738	1.626015
O	-0.886380	1.854807	1.111604
H	-1.810052	1.628332	1.236815
O	2.217135	-0.102859	-0.247211
H	1.693351	0.605589	-0.647917
H	-0.375349	1.130496	1.571415
H	2.004274	-0.874107	-0.777430
O	-0.480671	-1.050173	-1.932387
H	-0.362580	-0.083581	-1.824188
O	0.032786	1.520883	-1.287203
H	-0.374406	1.717323	-0.392974
O	0.435448	-0.236184	1.999509
H	1.209207	-0.235313	1.411117

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	0.957964
O1	H3	0.977973
H4	O15	0.957841
H5	O13	0.958028
H6	O17	0.976217
O7	H8	0.959239
O7	H11	0.998602
O9	H10	0.967891
O9	H12	0.959826
O13	H14	0.979772
O15	H16	1.002018
O17	H18	0.972064

Total SCF energy

	Value	Units
Total Energy	-457.67791269	Eh
Nuclear Repulsion	300.45987457	Eh
Electronic Energy	-758.13778726	Eh
One Electron Energy	-1229.32512092	Eh
Two Electron Energy	471.18733366	Eh
Potential Energy	-912.64565577	Eh
Kinetic Energy	454.96774308	Eh
Virial Ratio	2.00595684

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.15683	0.13751	-1.01932
y	-0.40254	0.13588	-0.26666
z	-1.96633	0.18757	-1.77876
μ [Debye]			5.25490

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67791269	Eh
Dispersion correction	-0.00600416	Eh
Final Single Point Energy	-457.63676953	Eh
Nuclear Repulsion	300.45987457	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF14_orca
O	-1.204560	-1.952013	0.558201
H	-0.987412	-2.883809	0.606139
H	-0.992177	-1.674928	-0.355335
H	0.089089	2.348489	-1.766117
H	-1.110302	-1.167443	-2.644869
H	-0.145944	-0.925738	1.626015
O	-0.886380	1.854807	1.111604
H	-1.810052	1.628332	1.236815
O	2.217135	-0.102859	-0.247211
H	1.693351	0.605589	-0.647917
H	-0.375349	1.130496	1.571415
H	2.004274	-0.874107	-0.777430
O	-0.480671	-1.050173	-1.932387
H	-0.362580	-0.083581	-1.824188
O	0.032786	1.520883	-1.287203
H	-0.374406	1.717323	-0.392974
O	0.435448	-0.236184	1.999509
H	1.209207	-0.235313	1.411117

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	0.957964
O1	H3	0.977973
H4	O15	0.957841
H5	O13	0.958028
H6	O17	0.976217
O7	H8	0.959239
O7	H11	0.998602
O9	H10	0.967891
O9	H12	0.959826
O13	H14	0.979772
O15	H16	1.002018
O17	H18	0.972064

Total SCF energy

	Value	Units
Total Energy	-457.67791376	Eh
Nuclear Repulsion	300.45987457	Eh
Electronic Energy	-758.13778833	Eh
One Electron Energy	-1229.32507959	Eh
Two Electron Energy	471.18729126	Eh
Potential Energy	-912.64571724	Eh
Kinetic Energy	454.96780348	Eh
Virial Ratio	2.00595671

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.15683	0.13757	-1.01927
y	-0.40254	0.13589	-0.26665
z	-1.96633	0.18755	-1.77878
μ [Debye]			5.25486

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67791376	Eh
Dispersion correction	-0.00600416	Eh
Final Single Point Energy	-457.6367706	Eh
Nuclear Repulsion	300.45987457	Eh

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