/6H2O/6Agua-solo/acidity/water CONF47_orca

Title:	/6H2O/6Agua-solo/acidity/water CONF47_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498914
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H11O6
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]

17
/6H2O/6Agua-solo/acidity/water CONF47_orca
O	0.637705	0.359599	-0.581505
H	0.771515	1.401382	0.748926
H	0.965536	0.788060	-1.379143
H	-0.889448	0.935603	-0.557161
H	0.187907	-1.111027	-0.950564
H	2.154343	-0.139329	0.007517
O	-2.547402	-1.342738	0.265551
H	-2.442041	-0.398137	0.055886
O	0.824911	1.961283	1.565708
H	0.454941	1.402043	2.254671
H	-1.759795	-1.739316	-0.144377
H	3.142714	0.261210	1.105514
O	-0.149583	-2.045425	-1.133818
H	-0.574617	-1.985854	-1.993529
O	-1.824630	1.291436	-0.510554
H	-1.823167	1.833783	0.283979
O	3.051481	-0.349957	0.370279

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.962953
H2	O9	0.991702
H4	O15	1.001676
H5	O13	1.010238
H6	O17	0.990362
O7	H8	0.973310
O7	H11	0.972440
O9	H10	0.961404
H12	O17	0.960427
O13	H14	0.960888
O15	H16	0.961990

Solvation input


CPCM Dielectric	-0.13209471Eh
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	-457.22056628	Eh
Nuclear Repulsion	277.62777036	Eh
Electronic Energy	-734.84833664	Eh
One Electron Energy	-1194.26910410	Eh
Two Electron Energy	459.42076745	Eh
Potential Energy	-911.68933331	Eh
Kinetic Energy	454.46876702	Eh
Virial Ratio	2.00605498

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.16944	-0.19816	-0.02872
y	1.24270	-0.04882	1.19388
z	-0.43997	0.09619	-0.34378
μ [Debye]			3.15875

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22056628	Eh
Dispersion correction	-0.00546774	Eh
Final Single Point Energy	-457.18244031	Eh
CPCM Dielectric	-0.13209471	Eh
Nuclear Repulsion	277.62777036	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF47_orca
O	0.634201	0.362176	-0.579578
H	0.786842	1.397903	0.749324
H	0.962506	0.787122	-1.378204
H	-0.883918	0.954640	-0.564611
H	0.183380	-1.108557	-0.946490
H	2.153935	-0.133559	0.002310
O	-2.548187	-1.348973	0.262557
H	-2.444494	-0.403652	0.058378
O	0.820710	1.967635	1.559273
H	0.459203	1.407331	2.250700
H	-1.758963	-1.738364	-0.150308
H	3.140604	0.257533	1.103773
O	-0.146360	-2.044623	-1.130771
H	-0.565779	-1.986472	-1.993671
O	-1.828143	1.284751	-0.502225
H	-1.825817	1.830692	0.289354
O	3.040659	-0.362972	0.377552

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.962376
H2	O9	0.990838
H4	O15	1.002211
H5	O13	1.009409
H6	O17	0.989806
O7	H8	0.972663
O7	H11	0.972089
O9	H10	0.960572
H12	O17	0.960423
O13	H14	0.961192
O15	H16	0.961589

Solvation input


CPCM Dielectric	-0.13236402Eh
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	-457.22061911	Eh
Nuclear Repulsion	277.80362080	Eh
Electronic Energy	-735.02423991	Eh
One Electron Energy	-1194.63355191	Eh
Two Electron Energy	459.60931200	Eh
Potential Energy	-911.69985369	Eh
Kinetic Energy	454.47923458	Eh
Virial Ratio	2.00603192

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.21612	-0.19391	0.02221
y	1.28126	-0.05223	1.22904
z	-0.46653	0.09561	-0.37091
μ [Debye]			3.26362

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22061911	Eh
Dispersion correction	-0.00546949	Eh
Final Single Point Energy	-457.18245753	Eh
CPCM Dielectric	-0.13236402	Eh
Nuclear Repulsion	277.8036208	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF47_orca
O	0.634201	0.362176	-0.579578
H	0.786842	1.397903	0.749324
H	0.962506	0.787122	-1.378204
H	-0.883918	0.954640	-0.564611
H	0.183380	-1.108557	-0.946490
H	2.153935	-0.133559	0.002310
O	-2.548187	-1.348973	0.262557
H	-2.444494	-0.403652	0.058378
O	0.820710	1.967635	1.559273
H	0.459203	1.407331	2.250700
H	-1.758963	-1.738364	-0.150308
H	3.140604	0.257533	1.103773
O	-0.146360	-2.044623	-1.130771
H	-0.565779	-1.986472	-1.993671
O	-1.828143	1.284751	-0.502225
H	-1.825817	1.830692	0.289354
O	3.040659	-0.362972	0.377552

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.962376
H2	O9	0.990838
H4	O15	1.002211
H5	O13	1.009409
H6	O17	0.989806
O7	H8	0.972663
O7	H11	0.972089
O9	H10	0.960572
H12	O17	0.960423
O13	H14	0.961192
O15	H16	0.961589

Solvation input


CPCM Dielectric	-0.13236410Eh
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	-457.22063720	Eh
Nuclear Repulsion	277.80362080	Eh
Electronic Energy	-735.02425801	Eh
One Electron Energy	-1194.63450117	Eh
Two Electron Energy	459.61024317	Eh
Potential Energy	-911.70098444	Eh
Kinetic Energy	454.48034723	Eh
Virial Ratio	2.00602950

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.21612	-0.19415	0.02197
y	1.28126	-0.05251	1.22876
z	-0.46653	0.09574	-0.37078
μ [Debye]			3.26283

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.2206372	Eh
Dispersion correction	-0.00546949	Eh
Final Single Point Energy	-457.18247563	Eh
CPCM Dielectric	-0.1323641	Eh
Nuclear Repulsion	277.8036208	Eh

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