/6H2O/6Agua-solo/gas CONF31_orca

Title:	/6H2O/6Agua-solo/gas CONF31_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/499056
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 )

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF31_orca
O	-0.501803	-1.781015	0.710107
H	-0.744397	-1.674580	-0.227550
H	-0.949174	-1.043182	1.157230
H	1.978611	0.457744	0.175157
H	-0.923824	-0.039516	-1.714949
H	2.482360	-1.676538	0.061094
O	-1.703089	0.686922	1.503417
H	-1.431196	1.142036	0.688618
O	-0.613627	1.585092	-0.931492
H	-0.707794	2.394199	-1.437339
H	-2.660678	0.706486	1.507191
H	0.342748	1.550595	-0.629438
O	-1.080654	-0.979948	-1.914835
H	-2.001960	-1.043893	-2.168752
O	1.829622	1.412080	-0.073740
H	1.961574	1.903811	0.739510
O	2.049117	-1.084197	0.678387
H	1.112878	-1.410714	0.754842

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	0.974362
O1	H3	0.971832
H4	O15	0.997449
H5	O13	0.974147
H6	O17	0.958967
O7	H11	0.957796
O7	H8	0.972086
O9	H12	1.003534
O9	H10	0.958855
O13	H14	0.957793
O15	H16	0.959472
O17	H18	0.994486

Total SCF energy

	Value	Units
Total Energy	-457.67790681	Eh
Nuclear Repulsion	297.33414337	Eh
Electronic Energy	-755.01205017	Eh
One Electron Energy	-1223.23860944	Eh
Two Electron Energy	468.22655927	Eh
Potential Energy	-912.65078446	Eh
Kinetic Energy	454.97287766	Eh
Virial Ratio	2.00594547

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.24853	0.23548	-1.01305
y	1.32227	-0.09647	1.22580
z	-0.86405	0.09211	-0.77194
μ [Debye]			4.49312

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67790681	Eh
Dispersion correction	-0.00579013	Eh
Final Single Point Energy	-457.63684832	Eh
Nuclear Repulsion	297.33414337	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF31_orca
O	-0.501288	-1.781001	0.713223
H	-0.736258	-1.672778	-0.226094
H	-0.948497	-1.040276	1.156253
H	1.972856	0.455325	0.169268
H	-0.921790	-0.037719	-1.715443
H	2.482571	-1.681632	0.065462
O	-1.703872	0.688845	1.504335
H	-1.431373	1.142462	0.689589
O	-0.615932	1.588010	-0.929728
H	-0.710606	2.396707	-1.435905
H	-2.661507	0.701716	1.504600
H	0.341631	1.550780	-0.632521
O	-1.079839	-0.978258	-1.914226
H	-2.000801	-1.041024	-2.169838
O	1.826984	1.410834	-0.076095
H	1.962206	1.899126	0.738378
O	2.050418	-1.085441	0.678709
H	1.113797	-1.410289	0.757484

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	0.974289
O1	H3	0.972083
H4	O15	0.997236
H5	O13	0.974222
H6	O17	0.958265
O7	H11	0.957722
O7	H8	0.971512
O9	H12	1.003317
O9	H10	0.958733
O13	H14	0.957835
O15	H16	0.959208
O17	H18	0.994480

Total SCF energy

	Value	Units
Total Energy	-457.67789615	Eh
Nuclear Repulsion	297.32489915	Eh
Electronic Energy	-755.00279530	Eh
One Electron Energy	-1223.21066621	Eh
Two Electron Energy	468.20787092	Eh
Potential Energy	-912.65446943	Eh
Kinetic Energy	454.97657328	Eh
Virial Ratio	2.00593728

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.24081	0.23443	-1.00638
y	1.31215	-0.09384	1.21831
z	-0.87498	0.09433	-0.78066
μ [Debye]			4.48000

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67789615	Eh
Dispersion correction	-0.00579216	Eh
Final Single Point Energy	-457.6368542	Eh
Nuclear Repulsion	297.32489915	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF31_orca
O	-0.500233	-1.779235	0.715664
H	-0.735845	-1.671362	-0.223363
H	-0.947472	-1.037575	1.157603
H	1.971031	0.452412	0.164885
H	-0.921018	-0.034526	-1.716352
H	2.484095	-1.688737	0.070597
O	-1.704686	0.689549	1.503649
H	-1.431976	1.145171	0.690456
O	-0.618721	1.590582	-0.929969
H	-0.715920	2.400317	-1.433883
H	-2.662376	0.695280	1.500721
H	0.337484	1.557479	-0.628610
O	-1.075613	-0.975616	-1.914767
H	-1.996363	-1.041270	-2.170572
O	1.823824	1.407363	-0.080286
H	1.965373	1.895513	0.733051
O	2.051735	-1.087775	0.678478
H	1.115357	-1.412182	0.760139

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	0.974126
O1	H3	0.972313
H4	O15	0.996850
H5	O13	0.974124
H6	O17	0.957920
O7	H11	0.957712
O7	H8	0.971208
O9	H12	1.003116
O9	H10	0.958670
O13	H14	0.957876
O15	H16	0.959085
O17	H18	0.994340

Total SCF energy

	Value	Units
Total Energy	-457.67789430	Eh
Nuclear Repulsion	297.35380088	Eh
Electronic Energy	-755.03169518	Eh
One Electron Energy	-1223.27092411	Eh
Two Electron Energy	468.23922893	Eh
Potential Energy	-912.65654031	Eh
Kinetic Energy	454.97864601	Eh
Virial Ratio	2.00593269

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.24042	0.23573	-1.00469
y	1.30746	-0.09208	1.21538
z	-0.86637	0.09315	-0.77322
μ [Debye]			4.46404

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.6778943	Eh
Dispersion correction	-0.00579187	Eh
Final Single Point Energy	-457.63685844	Eh
Nuclear Repulsion	297.35380088	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF31_orca
O	-0.499873	-1.776800	0.717315
H	-0.739515	-1.669675	-0.220669
H	-0.945312	-1.034702	1.160389
H	1.973654	0.450502	0.163178
H	-0.921150	-0.030366	-1.715263
H	2.487018	-1.693596	0.074788
O	-1.706589	0.688458	1.503239
H	-1.434626	1.147041	0.691115
O	-0.622984	1.595285	-0.927399
H	-0.718859	2.405475	-1.430904
H	-2.664265	0.689637	1.498666
H	0.335681	1.554535	-0.634012
O	-1.070617	-0.971943	-1.915098
H	-1.990887	-1.041713	-2.171485
O	1.821467	1.404016	-0.083983
H	1.966286	1.894329	0.727612
O	2.052632	-1.090077	0.679266
H	1.116601	-1.415012	0.760676

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	0.974022
O1	H3	0.972337
H4	O15	0.996714
H5	O13	0.974085
H6	O17	0.958290
O7	H11	0.957688
O7	H8	0.971498
O9	H12	1.003382
O9	H10	0.958706
O13	H14	0.957862
O15	H16	0.959201
O17	H18	0.994165

Total SCF energy

	Value	Units
Total Energy	-457.67790680	Eh
Nuclear Repulsion	297.36652767	Eh
Electronic Energy	-755.04443448	Eh
One Electron Energy	-1223.30411021	Eh
Two Electron Energy	468.25967573	Eh
Potential Energy	-912.65543512	Eh
Kinetic Energy	454.97752832	Eh
Virial Ratio	2.00593519

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.23476	0.23501	-0.99976
y	1.29730	-0.08851	1.20879
z	-0.86781	0.09331	-0.77450
μ [Debye]			4.44671

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.6779068	Eh
Dispersion correction	-0.00579115	Eh
Final Single Point Energy	-457.63686063	Eh
Nuclear Repulsion	297.36652767	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF31_orca
O	-0.499873	-1.776800	0.717315
H	-0.739515	-1.669675	-0.220669
H	-0.945312	-1.034702	1.160389
H	1.973654	0.450502	0.163178
H	-0.921150	-0.030366	-1.715263
H	2.487018	-1.693596	0.074788
O	-1.706589	0.688458	1.503239
H	-1.434626	1.147041	0.691115
O	-0.622984	1.595285	-0.927399
H	-0.718859	2.405475	-1.430904
H	-2.664265	0.689637	1.498666
H	0.335681	1.554535	-0.634012
O	-1.070617	-0.971943	-1.915098
H	-1.990887	-1.041713	-2.171485
O	1.821467	1.404016	-0.083983
H	1.966286	1.894329	0.727612
O	2.052632	-1.090077	0.679266
H	1.116601	-1.415012	0.760676

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	0.974022
O1	H3	0.972337
H4	O15	0.996714
H5	O13	0.974085
H6	O17	0.958290
O7	H11	0.957688
O7	H8	0.971498
O9	H12	1.003382
O9	H10	0.958706
O13	H14	0.957862
O15	H16	0.959201
O17	H18	0.994165

Total SCF energy

	Value	Units
Total Energy	-457.67790200	Eh
Nuclear Repulsion	297.36652767	Eh
Electronic Energy	-755.04442967	Eh
One Electron Energy	-1223.30361275	Eh
Two Electron Energy	468.25918308	Eh
Potential Energy	-912.65511307	Eh
Kinetic Energy	454.97721107	Eh
Virial Ratio	2.00593588

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.23476	0.23501	-0.99975
y	1.29730	-0.08842	1.20887
z	-0.86781	0.09331	-0.77450
μ [Debye]			4.44686

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.677902	Eh
Dispersion correction	-0.00579115	Eh
Final Single Point Energy	-457.63685582	Eh
Nuclear Repulsion	297.36652767	Eh

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