/6H2O/6Agua-solo/water CONF8_orca

Title:	/6H2O/6Agua-solo/water CONF8_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498807
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 )

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF8_orca
O	-2.038097	-1.447096	0.349586
H	-1.673874	-0.660280	0.816543
H	-2.989970	-1.306543	0.335934
H	-0.382087	0.681207	-1.577196
H	3.094333	1.092455	-0.209666
H	-0.415285	-1.331159	-2.328595
O	-0.905707	0.757981	1.480793
H	-0.669448	1.173195	0.634538
O	1.516421	-0.460700	2.027480
H	1.920913	-0.195144	1.171222
H	-0.061750	0.352518	1.774825
H	1.259332	-1.379925	1.901265
O	2.487456	0.368392	-0.395290
H	1.669310	0.800342	-0.720823
O	0.078646	1.429955	-1.127286
H	0.001095	2.186245	-1.717265
O	-1.152272	-0.744007	-2.126066
H	-1.500200	-1.064151	-1.262375

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	H3	0.962291
O1	H2	0.984777
H4	O15	0.987582
H5	O13	0.962820
H6	O17	0.963803
O7	H11	0.981386
O7	H8	0.971786
O9	H12	0.962808
O9	H10	0.983520
O13	H14	0.980773
O15	H16	0.962322
O17	H18	0.984636

Solvation input


CPCM Dielectric	-0.05420861Eh
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	-457.71768511	Eh
Nuclear Repulsion	293.41115370	Eh
Electronic Energy	-751.12883881	Eh
One Electron Energy	-1215.13492633	Eh
Two Electron Energy	464.00608752	Eh
Potential Energy	-912.58281606	Eh
Kinetic Energy	454.86513095	Eh
Virial Ratio	2.00627121

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.23262	0.05143	0.28406
y	0.44924	0.04571	0.49494
z	-1.33180	-0.20246	-1.53425
μ [Debye]			4.16078

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71768511	Eh
Dispersion correction	-0.00574293	Eh
Final Single Point Energy	-457.67591933	Eh
CPCM Dielectric	-0.05420861	Eh
Nuclear Repulsion	293.4111537	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF8_orca
O	-2.040880	-1.446570	0.347710
H	-1.673813	-0.661452	0.815973
H	-2.991912	-1.302106	0.336104
H	-0.380589	0.679713	-1.576507
H	3.089408	1.096794	-0.206478
H	-0.420354	-1.332581	-2.329531
O	-0.904899	0.755701	1.478776
H	-0.667490	1.174028	0.634538
O	1.515964	-0.460081	2.027875
H	1.921768	-0.193474	1.172907
H	-0.061721	0.349468	1.772054
H	1.267203	-1.380761	1.900380
O	2.488660	0.368992	-0.392934
H	1.669127	0.797618	-0.719424
O	0.078470	1.430398	-1.127692
H	0.002151	2.184796	-1.719949
O	-1.152289	-0.742270	-2.124663
H	-1.499986	-1.064930	-1.261508

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	H3	0.962012
O1	H2	0.985098
H4	O15	0.987774
H5	O13	0.961956
H6	O17	0.962376
O7	H11	0.980809
O7	H8	0.971647
O9	H12	0.962179
O9	H10	0.983222
O13	H14	0.980791
O15	H16	0.962138
O17	H18	0.984906

Solvation input


CPCM Dielectric	-0.05412847Eh
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	-457.71771372	Eh
Nuclear Repulsion	293.47824107	Eh
Electronic Energy	-751.19595479	Eh
One Electron Energy	-1215.26596872	Eh
Two Electron Energy	464.07001393	Eh
Potential Energy	-912.59299247	Eh
Kinetic Energy	454.87527875	Eh
Virial Ratio	2.00624882

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.23618	0.05180	0.28798
y	0.44512	0.04457	0.48969
z	-1.33143	-0.20122	-1.53265
μ [Debye]			4.15468

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71771372	Eh
Dispersion correction	-0.00574435	Eh
Final Single Point Energy	-457.67592844	Eh
CPCM Dielectric	-0.05412847	Eh
Nuclear Repulsion	293.47824107	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF8_orca
O	-2.040880	-1.446570	0.347710
H	-1.673813	-0.661452	0.815973
H	-2.991912	-1.302106	0.336104
H	-0.380589	0.679713	-1.576507
H	3.089408	1.096794	-0.206478
H	-0.420354	-1.332581	-2.329531
O	-0.904899	0.755701	1.478776
H	-0.667490	1.174028	0.634538
O	1.515964	-0.460081	2.027875
H	1.921768	-0.193474	1.172907
H	-0.061721	0.349468	1.772054
H	1.267203	-1.380761	1.900380
O	2.488660	0.368992	-0.392934
H	1.669127	0.797618	-0.719424
O	0.078470	1.430398	-1.127692
H	0.002151	2.184796	-1.719949
O	-1.152289	-0.742270	-2.124663
H	-1.499986	-1.064930	-1.261508

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	H3	0.962012
O1	H2	0.985098
H4	O15	0.987774
H5	O13	0.961956
H6	O17	0.962376
O7	H11	0.980809
O7	H8	0.971647
O9	H12	0.962179
O9	H10	0.983222
O13	H14	0.980791
O15	H16	0.962138
O17	H18	0.984906

Solvation input


CPCM Dielectric	-0.05412862Eh
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	-457.71768309	Eh
Nuclear Repulsion	293.47824107	Eh
Electronic Energy	-751.19592416	Eh
One Electron Energy	-1215.26420618	Eh
Two Electron Energy	464.06828202	Eh
Potential Energy	-912.59102120	Eh
Kinetic Energy	454.87333811	Eh
Virial Ratio	2.00625305

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.23618	0.05193	0.28811
y	0.44512	0.04448	0.48960
z	-1.33143	-0.20125	-1.53268
μ [Debye]			4.15475

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71768309	Eh
Dispersion correction	-0.00574435	Eh
Final Single Point Energy	-457.6758978	Eh
CPCM Dielectric	-0.05412862	Eh
Nuclear Repulsion	293.47824107	Eh

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