/6H2O/6Agua-solo/acidity/water CONF48_orca

Title:	/6H2O/6Agua-solo/acidity/water CONF48_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498916
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 CONF48_orca
O	1.393038	-0.695956	0.316033
H	0.499670	-0.033360	1.361913
H	2.204193	-1.048341	0.689920
H	-0.032516	1.740669	-0.805022
H	0.430505	-1.776847	-0.114353
H	1.597982	0.407077	-0.713765
O	-2.330684	-0.527104	-0.641065
H	-1.627318	-1.201512	-0.582396
O	-0.169903	0.438484	1.971106
H	-0.961646	-0.103994	1.905205
H	-1.857370	0.319215	-0.617113
H	2.139020	1.856244	-0.952826
O	-0.296430	-2.434244	-0.405992
H	-0.563894	-2.874593	0.405729
O	-0.849231	1.951740	-0.308569
H	-0.659189	1.574460	0.572580
O	1.612321	1.177630	-1.382491

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	0.960177
H2	O9	1.020824
H4	O15	0.978795
H5	O13	1.022575
H6	O17	1.020369
O7	H8	0.976213
O7	H11	0.969977
O9	H10	0.962020
H12	O17	0.960490
O13	H14	0.961424
O15	H16	0.977179

Solvation input


CPCM Dielectric	-0.13031769Eh
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	-457.22896956	Eh
Nuclear Repulsion	292.08627019	Eh
Electronic Energy	-749.31523975	Eh
One Electron Energy	-1223.66207993	Eh
Two Electron Energy	474.34684018	Eh
Potential Energy	-911.69780132	Eh
Kinetic Energy	454.46883177	Eh
Virial Ratio	2.00607333

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	1.96976	-0.21673	1.75303
y	-0.82086	0.20767	-0.61319
z	1.66079	-0.10649	1.55430
μ [Debye]			6.15564

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22896956	Eh
Dispersion correction	-0.00597688	Eh
Final Single Point Energy	-457.18697028	Eh
CPCM Dielectric	-0.13031769	Eh
Nuclear Repulsion	292.08627019	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF48_orca
O	1.394857	-0.694701	0.316644
H	0.499962	-0.034431	1.363181
H	2.206955	-1.046346	0.689164
H	-0.031305	1.742770	-0.801486
H	0.432261	-1.775819	-0.113363
H	1.596266	0.406906	-0.713495
O	-2.329963	-0.526714	-0.659403
H	-1.630208	-1.203249	-0.573310
O	-0.171082	0.435309	1.972021
H	-0.962633	-0.107107	1.902009
H	-1.855922	0.318835	-0.609449
H	2.142214	1.854144	-0.959476
O	-0.293745	-2.433851	-0.405671
H	-0.567743	-2.867283	0.407519
O	-0.849317	1.952236	-0.306238
H	-0.661540	1.573142	0.574424
O	1.609492	1.175727	-1.384176

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	0.960171
H2	O9	1.020609
H4	O15	0.978923
H5	O13	1.022514
H6	O17	1.020330
O7	H8	0.977123
O7	H11	0.970651
O9	H10	0.962117
H12	O17	0.961464
O13	H14	0.961362
O15	H16	0.977005

Solvation input


CPCM Dielectric	-0.13080894Eh
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	-457.22894807	Eh
Nuclear Repulsion	292.03285719	Eh
Electronic Energy	-749.26180526	Eh
One Electron Energy	-1223.54550396	Eh
Two Electron Energy	474.28369870	Eh
Potential Energy	-911.69542784	Eh
Kinetic Energy	454.46647977	Eh
Virial Ratio	2.00607849

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	1.96706	-0.21584	1.75122
y	-0.81481	0.20771	-0.60710
z	1.69850	-0.10476	1.59375
μ [Debye]			6.21333

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22894807	Eh
Dispersion correction	-0.00597716	Eh
Final Single Point Energy	-457.1869724	Eh
CPCM Dielectric	-0.13080894	Eh
Nuclear Repulsion	292.03285719	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF48_orca
O	1.394857	-0.694701	0.316644
H	0.499962	-0.034431	1.363181
H	2.206955	-1.046346	0.689164
H	-0.031305	1.742770	-0.801486
H	0.432261	-1.775819	-0.113363
H	1.596266	0.406906	-0.713495
O	-2.329963	-0.526714	-0.659403
H	-1.630208	-1.203249	-0.573310
O	-0.171082	0.435309	1.972021
H	-0.962633	-0.107107	1.902009
H	-1.855922	0.318835	-0.609449
H	2.142214	1.854144	-0.959476
O	-0.293745	-2.433851	-0.405671
H	-0.567743	-2.867283	0.407519
O	-0.849317	1.952236	-0.306238
H	-0.661540	1.573142	0.574424
O	1.609492	1.175727	-1.384176

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	0.960171
H2	O9	1.020609
H4	O15	0.978923
H5	O13	1.022514
H6	O17	1.020330
O7	H8	0.977123
O7	H11	0.970651
O9	H10	0.962117
H12	O17	0.961464
O13	H14	0.961362
O15	H16	0.977005

Solvation input


CPCM Dielectric	-0.13080640Eh
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	-457.22891538	Eh
Nuclear Repulsion	292.03285719	Eh
Electronic Energy	-749.26177257	Eh
One Electron Energy	-1223.54378895	Eh
Two Electron Energy	474.28201639	Eh
Potential Energy	-911.69329623	Eh
Kinetic Energy	454.46438085	Eh
Virial Ratio	2.00608306

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	1.96706	-0.21594	1.75112
y	-0.81481	0.20762	-0.60719
z	1.69850	-0.10510	1.59341
μ [Debye]			6.21263

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22891538	Eh
Dispersion correction	-0.00597716	Eh
Final Single Point Energy	-457.1869397	Eh
CPCM Dielectric	-0.1308064	Eh
Nuclear Repulsion	292.03285719	Eh

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