/6H2O/6Agua-solo/acidity/water CONF25_orca

Title:	/6H2O/6Agua-solo/acidity/water CONF25_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498878
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 CONF25_orca
O	0.712713	0.289984	-1.402038
H	2.610037	0.049135	0.810272
H	1.108698	0.485103	-2.254532
H	-0.551845	1.089866	-1.089302
H	0.326385	-1.158271	-1.204897
H	0.724598	0.661373	1.760103
O	-1.933814	-0.844820	0.610122
H	-1.912886	-0.002490	0.115399
O	2.115556	0.851927	0.622982
H	1.598108	0.641140	-0.233731
H	-1.282684	-1.392546	0.125099
H	-0.670786	0.017436	1.820124
O	-0.005954	-2.095825	-0.967923
H	-0.559608	-2.351335	-1.711175
O	-1.404426	1.550458	-0.772759
H	-1.133190	2.012498	0.026430
O	-0.045590	0.537057	2.349722

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	0.960011
H2	O9	0.961282
H4	O15	1.019431
H5	O13	1.022552
H6	O17	0.977903
O7	H11	0.979398
O7	H8	0.977092
O9	H10	1.022810
H12	O17	0.970232
O13	H14	0.961375
O15	H16	0.962161

Solvation input


CPCM Dielectric	-0.12727161Eh
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	-457.22888621	Eh
Nuclear Repulsion	292.78834180	Eh
Electronic Energy	-750.01722801	Eh
One Electron Energy	-1225.12248228	Eh
Two Electron Energy	475.10525427	Eh
Potential Energy	-911.69862840	Eh
Kinetic Energy	454.46974220	Eh
Virial Ratio	2.00607113

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	1.08072	-0.17932	0.90140
y	-0.40121	-0.10520	-0.50641
z	-2.22070	0.20972	-2.01098
μ [Debye]			5.74752

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22888621	Eh
Dispersion correction	-0.00597419	Eh
Final Single Point Energy	-457.18687986	Eh
CPCM Dielectric	-0.12727161	Eh
Nuclear Repulsion	292.7883418	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF25_orca
O	0.711688	0.289138	-1.396792
H	2.609807	0.046817	0.809363
H	1.107973	0.484104	-2.249346
H	-0.553605	1.089153	-1.088263
H	0.326303	-1.159694	-1.201901
H	0.725920	0.666590	1.756343
O	-1.935528	-0.845764	0.608744
H	-1.915009	-0.003920	0.113224
O	2.119033	0.852514	0.624621
H	1.598116	0.645765	-0.231260
H	-1.283294	-1.393338	0.125018
H	-0.669640	0.023537	1.811487
O	-0.007106	-2.097667	-0.968222
H	-0.559684	-2.350932	-1.713031
O	-1.405164	1.551436	-0.771981
H	-1.133333	2.010252	0.028797
O	-0.041165	0.532702	2.347091

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	0.960157
H2	O9	0.961320
H4	O15	1.019261
H5	O13	1.022527
H6	O17	0.977409
O7	H11	0.979407
O7	H8	0.977068
O9	H10	1.023050
H12	O17	0.970104
O13	H14	0.961367
O15	H16	0.962107

Solvation input


CPCM Dielectric	-0.12727110Eh
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	-457.22891746	Eh
Nuclear Repulsion	292.82248485	Eh
Electronic Energy	-750.05140230	Eh
One Electron Energy	-1225.17982377	Eh
Two Electron Energy	475.12842147	Eh
Potential Energy	-911.70051173	Eh
Kinetic Energy	454.47159427	Eh
Virial Ratio	2.00606710

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	1.07293	-0.17933	0.89360
y	-0.38592	-0.10569	-0.49161
z	-2.22869	0.20811	-2.02058
μ [Debye]			5.75308

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22891746	Eh
Dispersion correction	-0.00597802	Eh
Final Single Point Energy	-457.18688655	Eh
CPCM Dielectric	-0.1272711	Eh
Nuclear Repulsion	292.82248485	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF25_orca
O	0.711688	0.289138	-1.396792
H	2.609807	0.046817	0.809363
H	1.107973	0.484104	-2.249346
H	-0.553605	1.089153	-1.088263
H	0.326303	-1.159694	-1.201901
H	0.725920	0.666590	1.756343
O	-1.935528	-0.845764	0.608744
H	-1.915009	-0.003920	0.113224
O	2.119033	0.852514	0.624621
H	1.598116	0.645765	-0.231260
H	-1.283294	-1.393338	0.125018
H	-0.669640	0.023537	1.811487
O	-0.007106	-2.097667	-0.968222
H	-0.559684	-2.350932	-1.713031
O	-1.405164	1.551436	-0.771981
H	-1.133333	2.010252	0.028797
O	-0.041165	0.532702	2.347091

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	0.960157
H2	O9	0.961320
H4	O15	1.019261
H5	O13	1.022527
H6	O17	0.977409
O7	H11	0.979407
O7	H8	0.977068
O9	H10	1.023050
H12	O17	0.970104
O13	H14	0.961367
O15	H16	0.962107

Solvation input


CPCM Dielectric	-0.12727723Eh
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	-457.22891815	Eh
Nuclear Repulsion	292.82248485	Eh
Electronic Energy	-750.05140300	Eh
One Electron Energy	-1225.17927950	Eh
Two Electron Energy	475.12787650	Eh
Potential Energy	-911.70002144	Eh
Kinetic Energy	454.47110329	Eh
Virial Ratio	2.00606819

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	1.07293	-0.17924	0.89368
y	-0.38592	-0.10567	-0.49160
z	-2.22869	0.20811	-2.02058
μ [Debye]			5.75317

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22891815	Eh
Dispersion correction	-0.00597802	Eh
Final Single Point Energy	-457.18688724	Eh
CPCM Dielectric	-0.12727723	Eh
Nuclear Repulsion	292.82248485	Eh

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