/6H2O/6Agua-solo/water CONF44_orca

Title:	/6H2O/6Agua-solo/water CONF44_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498779
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 CONF44_orca
O	1.237074	-1.826641	-0.112606
H	0.549477	-2.497528	-0.058597
H	1.136601	-1.294183	0.712008
H	-1.534961	0.605735	0.933191
H	-2.323540	-1.513128	1.026353
H	1.377658	-0.087525	-2.669022
O	0.244673	2.257743	-0.966360
H	0.383097	1.388383	-1.410170
O	1.005899	-0.312422	2.115694
H	0.287914	0.317283	1.863716
H	-0.465326	2.671696	-1.466225
H	1.809698	0.216091	2.097664
O	-2.257053	-0.979499	0.228093
H	-1.432300	-1.270385	-0.173793
O	-0.977380	1.319471	1.292900
H	-0.546716	1.708403	0.499828
O	0.581423	-0.156155	-2.133726
H	0.820465	-0.777002	-1.406540

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	0.962183
O1	H3	0.986709
H4	O15	0.974529
H5	O13	0.962496
H6	O17	0.961895
O7	H8	0.985858
O7	H11	0.961936
O9	H12	0.962156
O9	H10	0.987686
O13	H14	0.962468
O15	H16	0.982702
O17	H18	0.985592

Solvation input


CPCM Dielectric	-0.06498943Eh
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	-457.71302707	Eh
Nuclear Repulsion	292.78065674	Eh
Electronic Energy	-750.49368381	Eh
One Electron Energy	-1213.61186640	Eh
Two Electron Energy	463.11818259	Eh
Potential Energy	-912.60012644	Eh
Kinetic Energy	454.88709937	Eh
Virial Ratio	2.00621237

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.32695	-0.08134	0.24561
y	-0.94652	-0.21726	-1.16378
z	-0.74877	-0.07551	-0.82429
μ [Debye]			3.67828

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71302707	Eh
Dispersion correction	-0.00577115	Eh
Final Single Point Energy	-457.67539289	Eh
CPCM Dielectric	-0.06498943	Eh
Nuclear Repulsion	292.78065674	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF44_orca
O	1.236239	-1.826611	-0.113275
H	0.547949	-2.496455	-0.054975
H	1.145199	-1.297016	0.714489
H	-1.529771	0.604084	0.933000
H	-2.324465	-1.518219	1.022995
H	1.373659	-0.090750	-2.672658
O	0.245877	2.258005	-0.966251
H	0.381195	1.388247	-1.410124
O	1.004572	-0.311486	2.115288
H	0.286567	0.317360	1.860981
H	-0.464078	2.673756	-1.464676
H	1.807704	0.218141	2.099686
O	-2.254829	-0.975607	0.230983
H	-1.437712	-1.274954	-0.180494
O	-0.978163	1.321931	1.293507
H	-0.545469	1.710892	0.501448
O	0.580208	-0.156124	-2.132772
H	0.822019	-0.774843	-1.404739

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	0.962202
O1	H3	0.986890
H4	O15	0.974444
H5	O13	0.962580
H6	O17	0.961933
O7	H8	0.985806
O7	H11	0.961932
O9	H12	0.962169
O9	H10	0.987750
O13	H14	0.962602
O15	H16	0.982788
O17	H18	0.985555

Solvation input


CPCM Dielectric	-0.06491317Eh
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	-457.71305895	Eh
Nuclear Repulsion	292.81267003	Eh
Electronic Energy	-750.52572898	Eh
One Electron Energy	-1213.69150346	Eh
Two Electron Energy	463.16577447	Eh
Potential Energy	-912.59998176	Eh
Kinetic Energy	454.88692281	Eh
Virial Ratio	2.00621283

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.32877	-0.08338	0.24539
y	-0.96552	-0.21997	-1.18548
z	-0.75747	-0.07625	-0.83372
μ [Debye]			3.73625

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71305895	Eh
Dispersion correction	-0.00576956	Eh
Final Single Point Energy	-457.67540973	Eh
CPCM Dielectric	-0.06491317	Eh
Nuclear Repulsion	292.81267003	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF44_orca
O	1.236239	-1.826611	-0.113275
H	0.547949	-2.496455	-0.054975
H	1.145199	-1.297016	0.714489
H	-1.529771	0.604084	0.933000
H	-2.324465	-1.518219	1.022995
H	1.373659	-0.090750	-2.672658
O	0.245877	2.258005	-0.966251
H	0.381195	1.388247	-1.410124
O	1.004572	-0.311486	2.115288
H	0.286567	0.317360	1.860981
H	-0.464078	2.673756	-1.464676
H	1.807704	0.218141	2.099686
O	-2.254829	-0.975607	0.230983
H	-1.437712	-1.274954	-0.180494
O	-0.978163	1.321931	1.293507
H	-0.545469	1.710892	0.501448
O	0.580208	-0.156124	-2.132772
H	0.822019	-0.774843	-1.404739

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	0.962202
O1	H3	0.986890
H4	O15	0.974444
H5	O13	0.962580
H6	O17	0.961933
O7	H8	0.985806
O7	H11	0.961932
O9	H12	0.962169
O9	H10	0.987750
O13	H14	0.962602
O15	H16	0.982788
O17	H18	0.985555

Solvation input


CPCM Dielectric	-0.06491346Eh
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	-457.71305719	Eh
Nuclear Repulsion	292.81267003	Eh
Electronic Energy	-750.52572722	Eh
One Electron Energy	-1213.69131317	Eh
Two Electron Energy	463.16558594	Eh
Potential Energy	-912.59984357	Eh
Kinetic Energy	454.88678637	Eh
Virial Ratio	2.00621313

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.32877	-0.08338	0.24539
y	-0.96552	-0.21983	-1.18534
z	-0.75747	-0.07630	-0.83377
μ [Debye]			3.73603

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71305719	Eh
Dispersion correction	-0.00576956	Eh
Final Single Point Energy	-457.67540797	Eh
CPCM Dielectric	-0.06491346	Eh
Nuclear Repulsion	292.81267003	Eh

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