/6H2O/6Agua-solo/water CONF4_orca

Title:	/6H2O/6Agua-solo/water CONF4_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498773
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 CONF4_orca
O	0.324207	-0.396310	1.959796
H	-0.428445	0.075289	1.535635
H	0.025954	-0.583721	2.855403
H	0.231954	3.223026	0.354491
H	-1.227271	1.600581	0.277384
H	1.876299	0.542224	-0.216241
O	-0.205396	-1.107748	-1.753199
H	0.114759	-1.592188	-2.520469
O	0.206765	-2.636454	0.450071
H	-0.648038	-3.028670	0.653381
H	-0.076009	-1.718854	-0.991973
H	0.277330	-1.869302	1.064635
O	-1.729093	0.852547	0.673485
H	-1.846385	0.237014	-0.057188
O	-0.153380	2.793255	-0.415358
H	0.525113	2.137240	-0.697032
O	1.589155	0.821863	-1.090721
H	0.953547	0.123133	-1.368706

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	0.984278
O1	H3	0.962387
H4	O15	0.962212
H5	O13	0.984010
H6	O17	0.961959
O7	H8	0.962229
O7	H11	0.984711
O9	H12	0.985490
O9	H10	0.962214
O13	H14	0.962560
O15	H16	0.984910
O17	H18	0.984630

Solvation input


CPCM Dielectric	-0.05650357Eh
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	-457.71407790	Eh
Nuclear Repulsion	294.49828739	Eh
Electronic Energy	-752.21236529	Eh
One Electron Energy	-1217.21666490	Eh
Two Electron Energy	465.00429961	Eh
Potential Energy	-912.59536604	Eh
Kinetic Energy	454.88128814	Eh
Virial Ratio	2.00622754

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.23781	-0.00217	-0.23998
y	-1.25565	-0.04780	-1.30345
z	1.03310	0.02648	1.05958
μ [Debye]			4.31303

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.7140779	Eh
Dispersion correction	-0.00587077	Eh
Final Single Point Energy	-457.67542583	Eh
CPCM Dielectric	-0.05650357	Eh
Nuclear Repulsion	294.49828739	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF4_orca
O	0.324873	-0.396480	1.960302
H	-0.427508	0.074969	1.534814
H	0.024449	-0.586382	2.854033
H	0.231853	3.225648	0.351884
H	-1.226480	1.602025	0.280313
H	1.873989	0.540774	-0.215720
O	-0.206994	-1.109817	-1.754016
H	0.117125	-1.591360	-2.521012
O	0.207436	-2.635788	0.450864
H	-0.647079	-3.028808	0.653588
H	-0.070312	-1.719910	-0.993188
H	0.276792	-1.868228	1.065112
O	-1.728418	0.853141	0.674988
H	-1.850188	0.240398	-0.057493
O	-0.152995	2.792675	-0.416298
H	0.526695	2.136698	-0.695105
O	1.587650	0.820564	-1.090969
H	0.950176	0.122807	-1.368703

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	0.984572
O1	H3	0.961807
H4	O15	0.962121
H5	O13	0.984143
H6	O17	0.962462
O7	H8	0.961883
O7	H11	0.984761
O9	H12	0.985525
O9	H10	0.962163
O13	H14	0.962710
O15	H16	0.984895
O17	H18	0.985076

Solvation input


CPCM Dielectric	-0.05650688Eh
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	-457.71410205	Eh
Nuclear Repulsion	294.49853126	Eh
Electronic Energy	-752.21263332	Eh
One Electron Energy	-1217.21698127	Eh
Two Electron Energy	465.00434795	Eh
Potential Energy	-912.59544401	Eh
Kinetic Energy	454.88134196	Eh
Virial Ratio	2.00622747

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.23605	-0.00242	-0.23847
y	-1.24851	-0.04708	-1.29559
z	1.03111	0.02639	1.05750
μ [Debye]			4.29385

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71410205	Eh
Dispersion correction	-0.0058706	Eh
Final Single Point Energy	-457.67544515	Eh
CPCM Dielectric	-0.05650688	Eh
Nuclear Repulsion	294.49853126	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF4_orca
O	0.324873	-0.396480	1.960302
H	-0.427508	0.074969	1.534814
H	0.024449	-0.586382	2.854033
H	0.231853	3.225648	0.351884
H	-1.226480	1.602025	0.280313
H	1.873989	0.540774	-0.215720
O	-0.206994	-1.109817	-1.754016
H	0.117125	-1.591360	-2.521012
O	0.207436	-2.635788	0.450864
H	-0.647079	-3.028808	0.653588
H	-0.070312	-1.719910	-0.993188
H	0.276792	-1.868228	1.065112
O	-1.728418	0.853141	0.674988
H	-1.850188	0.240398	-0.057493
O	-0.152995	2.792675	-0.416298
H	0.526695	2.136698	-0.695105
O	1.587650	0.820564	-1.090969
H	0.950176	0.122807	-1.368703

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	0.984572
O1	H3	0.961807
H4	O15	0.962121
H5	O13	0.984143
H6	O17	0.962462
O7	H8	0.961883
O7	H11	0.984761
O9	H12	0.985525
O9	H10	0.962163
O13	H14	0.962710
O15	H16	0.984895
O17	H18	0.985076

Solvation input


CPCM Dielectric	-0.05650213Eh
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	-457.71411618	Eh
Nuclear Repulsion	294.49853126	Eh
Electronic Energy	-752.21264744	Eh
One Electron Energy	-1217.21701274	Eh
Two Electron Energy	465.00436530	Eh
Potential Energy	-912.59552391	Eh
Kinetic Energy	454.88140773	Eh
Virial Ratio	2.00622736

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.23605	-0.00271	-0.23876
y	-1.24851	-0.04695	-1.29546
z	1.03111	0.02640	1.05751
μ [Debye]			4.29372

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71411618	Eh
Dispersion correction	-0.0058706	Eh
Final Single Point Energy	-457.67545928	Eh
CPCM Dielectric	-0.05650213	Eh
Nuclear Repulsion	294.49853126	Eh

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