/6H2O/6Agua-solo/water CONF35_orca

Title:	/6H2O/6Agua-solo/water CONF35_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498767
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 CONF35_orca
O	0.598431	-0.533790	2.489257
H	-0.161333	-0.147591	2.002469
H	0.209298	-1.216825	3.044092
H	-1.340113	2.856102	-0.976940
H	0.214543	-0.012717	-1.877136
H	2.277738	-1.333023	-0.032426
O	-1.445193	0.434467	0.956430
H	-2.298442	0.633723	1.355847
O	-0.577180	-1.376175	-1.091716
H	-1.061254	-0.853534	-0.432155
H	-1.172078	1.253400	0.477276
H	0.212751	-1.686615	-0.600398
O	0.654053	0.803971	-2.202871
H	0.293756	0.944690	-3.083994
O	-0.570382	2.527375	-0.503873
H	-0.093059	1.966124	-1.159702
O	1.676649	-1.942826	0.406150
H	1.345757	-1.445561	1.187537

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	0.962187
O1	H2	0.981506
H4	O15	0.961426
H5	O13	0.982981
H6	O17	0.962038
O7	H8	0.962949
O7	H11	0.987336
O9	H10	0.970825
O9	H12	0.980692
O13	H14	0.962286
O15	H16	0.986383
O17	H18	0.983528

Solvation input


CPCM Dielectric	-0.05837727Eh
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	-457.71770801	Eh
Nuclear Repulsion	292.76046590	Eh
Electronic Energy	-750.47817391	Eh
One Electron Energy	-1213.93186161	Eh
Two Electron Energy	463.45368770	Eh
Potential Energy	-912.58879094	Eh
Kinetic Energy	454.87108293	Eh
Virial Ratio	2.00625809

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.86881	-0.10192	-1.97073
y	0.94234	0.15541	1.09775
z	-0.16837	0.10331	-0.06506
μ [Debye]			5.73628

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71770801	Eh
Dispersion correction	-0.00573659	Eh
Final Single Point Energy	-457.67591925	Eh
CPCM Dielectric	-0.05837727	Eh
Nuclear Repulsion	292.7604659	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF35_orca
O	0.598807	-0.534927	2.487645
H	-0.162536	-0.150537	2.002664
H	0.210206	-1.214476	3.047014
H	-1.341048	2.853620	-0.977255
H	0.215059	-0.010874	-1.877067
H	2.279768	-1.335238	-0.029136
O	-1.445620	0.434702	0.957555
H	-2.300534	0.633129	1.352156
O	-0.574637	-1.371130	-1.091443
H	-1.059878	-0.848599	-0.431851
H	-1.169397	1.253104	0.478859
H	0.211927	-1.684554	-0.597104
O	0.656902	0.804256	-2.206117
H	0.287747	0.947975	-3.082768
O	-0.569639	2.525216	-0.505410
H	-0.095691	1.964484	-1.163177
O	1.676456	-1.945759	0.405717
H	1.346047	-1.449206	1.187546

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	0.962129
O1	H2	0.981125
H4	O15	0.962060
H5	O13	0.983837
H6	O17	0.962195
O7	H8	0.962269
O7	H11	0.987538
O9	H10	0.971370
O9	H12	0.980453
O13	H14	0.962002
O15	H16	0.985751
O17	H18	0.983357

Solvation input


CPCM Dielectric	-0.05852186Eh
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	-457.71774743	Eh
Nuclear Repulsion	292.79764342	Eh
Electronic Energy	-750.51539085	Eh
One Electron Energy	-1214.00333844	Eh
Two Electron Energy	463.48794759	Eh
Potential Energy	-912.59035431	Eh
Kinetic Energy	454.87260689	Eh
Virial Ratio	2.00625481

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.88352	-0.10333	-1.98685
y	0.94399	0.15466	1.09865
z	-0.15483	0.10566	-0.04916
μ [Debye]			5.77220

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71774743	Eh
Dispersion correction	-0.00573842	Eh
Final Single Point Energy	-457.67592624	Eh
CPCM Dielectric	-0.05852186	Eh
Nuclear Repulsion	292.79764342	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF35_orca
O	0.598807	-0.534927	2.487645
H	-0.162536	-0.150537	2.002664
H	0.210206	-1.214476	3.047014
H	-1.341048	2.853620	-0.977255
H	0.215059	-0.010874	-1.877067
H	2.279768	-1.335238	-0.029136
O	-1.445620	0.434702	0.957555
H	-2.300534	0.633129	1.352156
O	-0.574637	-1.371130	-1.091443
H	-1.059878	-0.848599	-0.431851
H	-1.169397	1.253104	0.478859
H	0.211927	-1.684554	-0.597104
O	0.656902	0.804256	-2.206117
H	0.287747	0.947975	-3.082768
O	-0.569639	2.525216	-0.505410
H	-0.095691	1.964484	-1.163177
O	1.676456	-1.945759	0.405717
H	1.346047	-1.449206	1.187546

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	0.962129
O1	H2	0.981125
H4	O15	0.962060
H5	O13	0.983837
H6	O17	0.962195
O7	H8	0.962269
O7	H11	0.987538
O9	H10	0.971370
O9	H12	0.980453
O13	H14	0.962002
O15	H16	0.985751
O17	H18	0.983357

Solvation input


CPCM Dielectric	-0.05850076Eh
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	-457.71776518	Eh
Nuclear Repulsion	292.79764342	Eh
Electronic Energy	-750.51540860	Eh
One Electron Energy	-1214.00336568	Eh
Two Electron Energy	463.48795708	Eh
Potential Energy	-912.59055248	Eh
Kinetic Energy	454.87278730	Eh
Virial Ratio	2.00625445

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.88352	-0.10310	-1.98662
y	0.94399	0.15426	1.09826
z	-0.15483	0.10597	-0.04886
μ [Debye]			5.77118

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71776518	Eh
Dispersion correction	-0.00573842	Eh
Final Single Point Energy	-457.67594399	Eh
CPCM Dielectric	-0.05850076	Eh
Nuclear Repulsion	292.79764342	Eh

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