/6H2O/6Agua-solo/water CONF58_orca

Title:	/6H2O/6Agua-solo/water CONF58_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498795
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF58_orca
O	-2.357250	0.764076	1.027671
H	-1.866948	1.307430	0.372469
H	-3.205440	0.574848	0.623574
H	-1.022190	-1.238542	2.900245
H	0.908344	-3.135141	0.457407
H	0.917705	1.068709	-2.950009
O	-1.135456	2.287365	-0.817867
H	-0.856067	3.142774	-0.488260
O	2.407462	-0.695260	-0.949686
H	1.910361	-1.264664	-0.322295
H	-0.348416	1.904988	-1.264082
H	3.206489	-0.436594	-0.488261
O	1.149165	-2.280551	0.818098
H	0.330851	-1.925803	1.229999
O	-1.126554	-1.431732	1.967339
H	-1.555655	-0.638082	1.578616
O	1.064981	1.357300	-2.048150
H	1.543678	0.621051	-1.608217

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	0.982303
O1	H3	0.958399
H4	O15	0.958399
H5	O13	0.958341
H6	O17	0.958293
O7	H8	0.958344
O7	H11	0.982218
O9	H12	0.958262
O9	H10	0.982319
O13	H14	0.982419
O15	H16	0.982402
O17	H18	0.982219

Solvation input


CPCM Dielectric	-0.04757925Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-457.70940620	Eh
Nuclear Repulsion	271.57756454	Eh
Electronic Energy	-729.28697074	Eh
One Electron Energy	-1172.36322759	Eh
Two Electron Energy	443.07625685	Eh
Potential Energy	-912.67144205	Eh
Kinetic Energy	454.96203585	Eh
Virial Ratio	2.00603868

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.03495	-0.00223	-0.03718
y	-0.01783	0.00028	-0.01756
z	0.03860	0.00167	0.04027
μ [Debye]			0.14628

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.7094062	Eh
Dispersion correction	-0.00459677	Eh
Final Single Point Energy	-457.67165904	Eh
CPCM Dielectric	-0.04757925	Eh
Nuclear Repulsion	271.57756454	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF58_orca
O	-2.352390	0.785030	1.035541
H	-1.869360	1.302774	0.350916
H	-3.193719	0.555784	0.629620
H	-1.002962	-1.241901	2.891050
H	0.915231	-3.122070	0.440666
H	0.897491	1.074226	-2.939278
O	-1.139701	2.285721	-0.843335
H	-0.863998	3.129303	-0.472446
O	2.406659	-0.716201	-0.958143
H	1.910017	-1.257419	-0.301940
H	-0.327272	1.907045	-1.252021
H	3.194928	-0.418472	-0.494423
O	1.152174	-2.279501	0.839374
H	0.314205	-1.930467	1.221450
O	-1.146091	-1.436360	1.960120
H	-1.552451	-0.620860	1.586495
O	1.088831	1.365993	-2.042837
H	1.533467	0.599545	-1.612212

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	0.984931
O1	H3	0.961852
H4	O15	0.961733
H5	O13	0.961786
H6	O17	0.961949
O7	H8	0.961874
O7	H11	0.985120
O9	H12	0.961794
O9	H10	0.984973
O13	H14	0.984885
O15	H16	0.984766
O17	H18	0.985181

Solvation input


CPCM Dielectric	-0.04878609Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-457.71010192	Eh
Nuclear Repulsion	271.14096411	Eh
Electronic Energy	-728.85106603	Eh
One Electron Energy	-1171.42885638	Eh
Two Electron Energy	442.57779035	Eh
Potential Energy	-912.61201611	Eh
Kinetic Energy	454.90191420	Eh
Virial Ratio	2.00617317

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.05276	-0.00104	-0.05381
y	-0.02653	0.00014	-0.02639
z	0.05530	0.00111	0.05641
μ [Debye]			0.20919

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71010192	Eh
Dispersion correction	-0.00460314	Eh
Final Single Point Energy	-457.67227296	Eh
CPCM Dielectric	-0.04878609	Eh
Nuclear Repulsion	271.14096411	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF58_orca
O	-2.342106	0.812196	1.049518
H	-1.870546	1.311397	0.339434
H	-3.168145	0.528300	0.634847
H	-0.973208	-1.240897	2.869185
H	0.917284	-3.093133	0.415838
H	0.867597	1.072082	-2.912510
O	-1.146681	2.276140	-0.874656
H	-0.869260	3.098913	-0.448867
O	2.399766	-0.743056	-0.970254
H	1.909135	-1.269024	-0.294035
H	-0.316411	1.909666	-1.263915
H	3.166253	-0.393890	-0.495590
O	1.156212	-2.272504	0.868033
H	0.301911	-1.932492	1.227895
O	-1.171671	-1.443091	1.945038
H	-1.560182	-0.607889	1.589052
O	1.116109	1.376339	-2.028612
H	1.548997	0.593107	-1.611796

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	0.987821
O1	H3	0.966897
H4	O15	0.966601
H5	O13	0.966953
H6	O17	0.967267
O7	H8	0.967065
O7	H11	0.987509
O9	H12	0.966812
O9	H10	0.987235
O13	H14	0.987390
O15	H16	0.987537
O17	H18	0.987208

Solvation input


CPCM Dielectric	-0.05023050Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-457.71052678	Eh
Nuclear Repulsion	270.91979181	Eh
Electronic Energy	-728.63031859	Eh
One Electron Energy	-1170.90542935	Eh
Two Electron Energy	442.27511076	Eh
Potential Energy	-912.54129490	Eh
Kinetic Energy	454.83076812	Eh
Virial Ratio	2.00633149

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.05813	-0.00000	-0.05813
y	-0.02989	-0.00016	-0.03005
z	0.05943	0.00099	0.06043
μ [Debye]			0.22639

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71052678	Eh
Dispersion correction	-0.00461673	Eh
Final Single Point Energy	-457.67245076	Eh
CPCM Dielectric	-0.0502305	Eh
Nuclear Repulsion	270.91979181	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF58_orca
O	-2.340714	0.806646	1.049014
H	-1.867304	1.313191	0.347841
H	-3.168733	0.538190	0.637306
H	-0.981414	-1.241993	2.867365
H	0.916898	-3.094266	0.424633
H	0.877844	1.075929	-2.912608
O	-1.145959	2.271855	-0.868571
H	-0.871652	3.099058	-0.459271
O	2.398058	-0.737453	-0.968954
H	1.906843	-1.269450	-0.299812
H	-0.320762	1.904759	-1.264512
H	3.167424	-0.401708	-0.497043
O	1.155638	-2.269931	0.861403
H	0.307507	-1.928457	1.230336
O	-1.165114	-1.441628	1.943535
H	-1.561743	-0.613646	1.583887
O	1.110652	1.374832	-2.027366
H	1.547588	0.596244	-1.608594

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	0.986077
O1	H3	0.962906
H4	O15	0.962840
H5	O13	0.962961
H6	O17	0.962910
O7	H8	0.962827
O7	H11	0.986143
O9	H12	0.962989
O9	H10	0.985933
O13	H14	0.985922
O15	H16	0.986010
O17	H18	0.986145

Solvation input


CPCM Dielectric	-0.04957732Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-457.71062868	Eh
Nuclear Repulsion	271.34261417	Eh
Electronic Energy	-729.05324285	Eh
One Electron Energy	-1171.72875249	Eh
Two Electron Energy	442.67550964	Eh
Potential Energy	-912.58687719	Eh
Kinetic Energy	454.87624852	Eh
Virial Ratio	2.00623110

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.06045	-0.00036	-0.06082
y	-0.02563	-0.00037	-0.02600
z	0.05944	0.00113	0.06056
μ [Debye]			0.22794

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71062868	Eh
Dispersion correction	-0.00462197	Eh
Final Single Point Energy	-457.67260217	Eh
CPCM Dielectric	-0.04957732	Eh
Nuclear Repulsion	271.34261417	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF58_orca
O	-2.336678	0.813991	1.053592
H	-1.863398	1.311121	0.345268
H	-3.160805	0.535439	0.643106
H	-0.975659	-1.243315	2.857819
H	0.917805	-3.084539	0.420936
H	0.873692	1.077770	-2.903148
O	-1.147046	2.264396	-0.875759
H	-0.876524	3.087097	-0.457365
O	2.394707	-0.742666	-0.970557
H	1.902689	-1.269457	-0.297813
H	-0.317054	1.899175	-1.263808
H	3.158329	-0.397951	-0.498122
O	1.155032	-2.265647	0.866405
H	0.303550	-1.923759	1.227549
O	-1.169660	-1.441177	1.936751
H	-1.559544	-0.608215	1.580675
O	1.116857	1.376264	-2.021789
H	1.548764	0.593644	-1.605158

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	0.986334
O1	H3	0.961912
H4	O15	0.961848
H5	O13	0.961927
H6	O17	0.961780
O7	H8	0.961807
O7	H11	0.986334
O9	H12	0.961843
O9	H10	0.985989
O13	H14	0.986070
O15	H16	0.986218
O17	H18	0.986215

Solvation input


CPCM Dielectric	-0.04981353Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-457.71074589	Eh
Nuclear Repulsion	271.61074299	Eh
Electronic Energy	-729.32148888	Eh
One Electron Energy	-1172.23556219	Eh
Two Electron Energy	442.91407331	Eh
Potential Energy	-912.61900933	Eh
Kinetic Energy	454.90826344	Eh
Virial Ratio	2.00616054

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.06207	-0.00042	-0.06250
y	-0.02773	-0.00054	-0.02827
z	0.06047	0.00125	0.06172
μ [Debye]			0.23455

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71074589	Eh
Dispersion correction	-0.00463492	Eh
Final Single Point Energy	-457.67264979	Eh
CPCM Dielectric	-0.04981353	Eh
Nuclear Repulsion	271.61074299	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF58_orca
O	-2.333604	0.815537	1.056277
H	-1.859929	1.314670	0.350798
H	-3.157461	0.537035	0.646793
H	-0.973546	-1.242210	2.851722
H	0.915980	-3.078950	0.417862
H	0.872919	1.077974	-2.897655
O	-1.146727	2.255772	-0.876980
H	-0.877934	3.078248	-0.458139
O	2.392322	-0.743413	-0.970281
H	1.899232	-1.270328	-0.298760
H	-0.318621	1.891447	-1.268028
H	3.153648	-0.395321	-0.497342
O	1.153633	-2.261694	0.865289
H	0.304149	-1.918609	1.228815
O	-1.168493	-1.439252	1.931301
H	-1.561411	-0.608681	1.574615
O	1.119039	1.375713	-2.017244
H	1.551856	0.594236	-1.600466

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	0.985496
O1	H3	0.961239
H4	O15	0.961252
H5	O13	0.961549
H6	O17	0.961430
O7	H8	0.961324
O7	H11	0.985602
O9	H12	0.961487
O9	H10	0.985757
O13	H14	0.985638
O15	H16	0.985626
O17	H18	0.985769

Solvation input


CPCM Dielectric	-0.04974656Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-457.71082932	Eh
Nuclear Repulsion	271.96292801	Eh
Electronic Energy	-729.67375733	Eh
One Electron Energy	-1172.92695549	Eh
Two Electron Energy	443.25319817	Eh
Potential Energy	-912.63128362	Eh
Kinetic Energy	454.92045430	Eh
Virial Ratio	2.00613376

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.06947	-0.00150	-0.07097
y	-0.02149	-0.00077	-0.02226
z	0.06117	0.00205	0.06322
μ [Debye]			0.24812

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71082932	Eh
Dispersion correction	-0.00464519	Eh
Final Single Point Energy	-457.6726565	Eh
CPCM Dielectric	-0.04974656	Eh
Nuclear Repulsion	271.96292801	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF58_orca
O	-2.333604	0.815537	1.056277
H	-1.859929	1.314670	0.350798
H	-3.157461	0.537035	0.646793
H	-0.973546	-1.242210	2.851722
H	0.915980	-3.078950	0.417862
H	0.872919	1.077974	-2.897655
O	-1.146727	2.255772	-0.876980
H	-0.877934	3.078248	-0.458139
O	2.392322	-0.743413	-0.970281
H	1.899232	-1.270328	-0.298760
H	-0.318621	1.891447	-1.268028
H	3.153648	-0.395321	-0.497342
O	1.153633	-2.261694	0.865289
H	0.304149	-1.918609	1.228815
O	-1.168493	-1.439252	1.931301
H	-1.561411	-0.608681	1.574615
O	1.119039	1.375713	-2.017244
H	1.551856	0.594236	-1.600466

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	0.985496
O1	H3	0.961239
H4	O15	0.961252
H5	O13	0.961549
H6	O17	0.961430
O7	H8	0.961324
O7	H11	0.985602
O9	H12	0.961487
O9	H10	0.985757
O13	H14	0.985638
O15	H16	0.985626
O17	H18	0.985769

Solvation input


CPCM Dielectric	-0.04974689Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-457.71080292	Eh
Nuclear Repulsion	271.96292801	Eh
Electronic Energy	-729.67373093	Eh
One Electron Energy	-1172.92568632	Eh
Two Electron Energy	443.25195540	Eh
Potential Energy	-912.62955136	Eh
Kinetic Energy	454.91874844	Eh
Virial Ratio	2.00613748

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.06947	-0.00150	-0.07096
y	-0.02149	-0.00079	-0.02228
z	0.06117	0.00208	0.06325
μ [Debye]			0.24817

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71080292	Eh
Dispersion correction	-0.00464519	Eh
Final Single Point Energy	-457.6726301	Eh
CPCM Dielectric	-0.04974689	Eh
Nuclear Repulsion	271.96292801	Eh

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