/6H2O/6Agua-solo/water CONF16_orca

Title:	/6H2O/6Agua-solo/water CONF16_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498728
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 CONF16_orca
O	-0.977515	-2.181589	-0.586564
H	-0.351345	-1.572738	-1.032127
H	-0.445163	-2.949294	-0.356646
H	-0.561634	0.661305	1.555803
H	-1.248277	-1.366683	0.935851
H	0.193275	0.472416	-1.603171
O	-0.751871	1.838905	-1.215363
H	-0.561181	1.795043	-0.246788
O	2.379733	0.319512	0.522008
H	1.922340	0.046368	-0.296008
H	-1.661231	1.534553	-1.296203
H	2.360208	-0.467042	1.075394
O	-1.377578	-0.890161	1.786320
H	-2.317518	-0.687734	1.810458
O	-0.064503	1.488673	1.375738
H	0.836409	1.173625	1.172432
O	0.747674	-0.345996	-1.646507
H	1.049458	-0.416126	-2.557764

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	0.980467
O1	H3	0.962098
H4	O15	0.981886
H5	O13	0.983407
H6	O17	0.989462
O7	H8	0.988142
O7	H11	0.962341
O9	H10	0.976200
O9	H12	0.961917
O13	H14	0.961793
O15	H16	0.975823
O17	H18	0.962487

Solvation input


CPCM Dielectric	-0.05932387Eh
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	-457.71810589	Eh
Nuclear Repulsion	296.97842550	Eh
Electronic Energy	-754.69653138	Eh
One Electron Energy	-1222.08945881	Eh
Two Electron Energy	467.39292743	Eh
Potential Energy	-912.59075201	Eh
Kinetic Energy	454.87264612	Eh
Virial Ratio	2.00625551

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.57977	0.03563	-0.54414
y	-1.86032	-0.16957	-2.02989
z	-1.09042	-0.26266	-1.35308
μ [Debye]			6.35316

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71810589	Eh
Dispersion correction	-0.0059113	Eh
Final Single Point Energy	-457.67632214	Eh
CPCM Dielectric	-0.05932387	Eh
Nuclear Repulsion	296.9784255	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF16_orca
O	-0.977039	-2.181921	-0.586474
H	-0.350888	-1.573239	-1.032319
H	-0.444290	-2.948766	-0.354836
H	-0.561097	0.659368	1.556360
H	-1.247823	-1.367525	0.936775
H	0.191224	0.471377	-1.603893
O	-0.751684	1.838984	-1.214454
H	-0.561800	1.796591	-0.245677
O	2.377277	0.320811	0.521988
H	1.922695	0.044601	-0.296487
H	-1.660928	1.534279	-1.295539
H	2.365863	-0.467216	1.073673
O	-1.379670	-0.891743	1.787266
H	-2.318216	-0.682494	1.804950
O	-0.065288	1.487556	1.376329
H	0.836214	1.174087	1.173570
O	0.747657	-0.345660	-1.646504
H	1.049077	-0.416049	-2.557878

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	0.980478
O1	H3	0.962044
H4	O15	0.981903
H5	O13	0.983406
H6	O17	0.989436
O7	H8	0.988120
O7	H11	0.962364
O9	H10	0.976134
O9	H12	0.962015
O13	H14	0.961752
O15	H16	0.975746
O17	H18	0.962503

Solvation input


CPCM Dielectric	-0.05932151Eh
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	-457.71811870	Eh
Nuclear Repulsion	296.98651884	Eh
Electronic Energy	-754.70463754	Eh
One Electron Energy	-1222.11030337	Eh
Two Electron Energy	467.40566582	Eh
Potential Energy	-912.59141470	Eh
Kinetic Energy	454.87329599	Eh
Virial Ratio	2.00625410

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.56807	0.03684	-0.53123
y	-1.85703	-0.16915	-2.02618
z	-1.09672	-0.26317	-1.35989
μ [Debye]			6.34785

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.7181187	Eh
Dispersion correction	-0.00591071	Eh
Final Single Point Energy	-457.67632867	Eh
CPCM Dielectric	-0.05932151	Eh
Nuclear Repulsion	296.98651884	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF16_orca
O	-0.977039	-2.181921	-0.586474
H	-0.350888	-1.573239	-1.032319
H	-0.444290	-2.948766	-0.354836
H	-0.561097	0.659368	1.556360
H	-1.247823	-1.367525	0.936775
H	0.191224	0.471377	-1.603893
O	-0.751684	1.838984	-1.214454
H	-0.561800	1.796591	-0.245677
O	2.377277	0.320811	0.521988
H	1.922695	0.044601	-0.296487
H	-1.660928	1.534279	-1.295539
H	2.365863	-0.467216	1.073673
O	-1.379670	-0.891743	1.787266
H	-2.318216	-0.682494	1.804950
O	-0.065288	1.487556	1.376329
H	0.836214	1.174087	1.173570
O	0.747657	-0.345660	-1.646504
H	1.049077	-0.416049	-2.557878

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	0.980478
O1	H3	0.962044
H4	O15	0.981903
H5	O13	0.983406
H6	O17	0.989436
O7	H8	0.988120
O7	H11	0.962364
O9	H10	0.976134
O9	H12	0.962015
O13	H14	0.961752
O15	H16	0.975746
O17	H18	0.962503

Solvation input


CPCM Dielectric	-0.05931938Eh
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	-457.71811098	Eh
Nuclear Repulsion	296.98651884	Eh
Electronic Energy	-754.70462982	Eh
One Electron Energy	-1222.10993851	Eh
Two Electron Energy	467.40530869	Eh
Potential Energy	-912.59108639	Eh
Kinetic Energy	454.87297541	Eh
Virial Ratio	2.00625479

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.56807	0.03686	-0.53121
y	-1.85703	-0.16917	-2.02620
z	-1.09672	-0.26304	-1.35976
μ [Debye]			6.34769

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71811098	Eh
Dispersion correction	-0.00591071	Eh
Final Single Point Energy	-457.67632095	Eh
CPCM Dielectric	-0.05931938	Eh
Nuclear Repulsion	296.98651884	Eh

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