/5H2O/5H2O-solo/water CONF19_orca

Title:	/5H2O/5H2O-solo/water CONF19_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495425
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H10O5
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
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]

15
/5H2O/5H2O-solo/water CONF19_orca
O	-0.354368	0.645552	2.086618
H	0.107450	0.058382	2.693533
H	-0.935969	0.052695	1.555531
H	-1.224017	-1.341949	-0.043213
O	0.056240	-1.818739	-1.094871
H	0.774230	-1.979252	-0.473819
O	0.584778	0.675470	-1.989093
H	1.341010	0.605192	-2.580238
H	0.259507	-0.931185	-1.481206
H	0.954198	1.024674	-1.143066
O	-1.909731	-0.972761	0.562460
H	-2.397945	-0.355874	0.011562
O	1.530428	1.534975	0.377199
H	0.844492	1.221755	1.015317
H	1.458132	2.494225	0.385628

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	0.962492
O1	H3	0.985795
H4	O11	0.986582
O5	H9	0.989103
O5	H6	0.962798
O7	H10	0.987004
O7	H8	0.962434
O11	H12	0.960412
O13	H15	0.962007
O13	H14	0.987831

Solvation input


CPCM Dielectric	-0.04878378Eh
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	-381.42665342	Eh
Nuclear Repulsion	210.48231580	Eh
Electronic Energy	-591.90896922	Eh
One Electron Energy	-944.65108473	Eh
Two Electron Energy	352.74211551	Eh
Potential Energy	-760.50108500	Eh
Kinetic Energy	379.07443158	Eh
Virial Ratio	2.00620517

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.13733	0.01907	1.15640
y	0.59902	0.01786	0.61689
z	0.04612	0.01533	0.06144
μ [Debye]			3.33507

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42665342	Eh
Dispersion correction	-0.00426957	Eh
Final Single Point Energy	-381.3947525	Eh
CPCM Dielectric	-0.04878378	Eh
Nuclear Repulsion	210.4823158	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF19_orca
O	-0.354261	0.645660	2.086716
H	0.105694	0.056988	2.692859
H	-0.935207	0.053867	1.554321
H	-1.224479	-1.335564	-0.045403
O	0.055562	-1.819028	-1.095779
H	0.777464	-1.986723	-0.481768
O	0.586887	0.670702	-1.989932
H	1.347586	0.604321	-2.575042
H	0.263016	-0.932955	-1.478067
H	0.947691	1.030668	-1.144311
O	-1.908389	-0.971840	0.564711
H	-2.405276	-0.354968	0.018361
O	1.531090	1.536347	0.375893
H	0.848050	1.220678	1.014922
H	1.453004	2.495009	0.384856

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	0.962030
O1	H3	0.985475
H4	O11	0.986036
O5	H9	0.987070
O5	H6	0.962431
O7	H10	0.987335
O7	H8	0.961989
O11	H12	0.962251
O13	H15	0.961879
O13	H14	0.987192

Solvation input


CPCM Dielectric	-0.04876756Eh
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	-381.42674735	Eh
Nuclear Repulsion	210.48465998	Eh
Electronic Energy	-591.91140734	Eh
One Electron Energy	-944.66148334	Eh
Two Electron Energy	352.75007600	Eh
Potential Energy	-760.50975490	Eh
Kinetic Energy	379.08300755	Eh
Virial Ratio	2.00618266

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.12848	0.01873	1.14721
y	0.60566	0.01749	0.62315
z	0.04787	0.01390	0.06177
μ [Debye]			3.32211

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42674735	Eh
Dispersion correction	-0.00426761	Eh
Final Single Point Energy	-381.39485702	Eh
CPCM Dielectric	-0.04876756	Eh
Nuclear Repulsion	210.48465998	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF19_orca
O	-0.355547	0.644749	2.088645
H	0.105578	0.054920	2.692360
H	-0.935462	0.052848	1.555387
H	-1.223602	-1.333666	-0.040322
O	0.053812	-1.819570	-1.099384
H	0.780109	-1.990562	-0.491770
O	0.589901	0.671515	-1.987611
H	1.347483	0.601831	-2.575895
H	0.260960	-0.933558	-1.478929
H	0.959654	1.022598	-1.142517
O	-1.909031	-0.969792	0.567372
H	-2.407951	-0.353557	0.020653
O	1.530853	1.540633	0.378256
H	0.844580	1.225946	1.013143
H	1.447093	2.498831	0.382953

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	0.961772
O1	H3	0.985400
H4	O11	0.985652
O5	H9	0.985891
O5	H6	0.962258
O7	H10	0.986996
O7	H8	0.961699
O11	H12	0.963104
O13	H15	0.961863
O13	H14	0.986448

Solvation input


CPCM Dielectric	-0.04883791Eh
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	-381.42673119	Eh
Nuclear Repulsion	210.41735022	Eh
Electronic Energy	-591.84408142	Eh
One Electron Energy	-944.52236278	Eh
Two Electron Energy	352.67828136	Eh
Potential Energy	-760.51269862	Eh
Kinetic Energy	379.08596742	Eh
Virial Ratio	2.00617476

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.13073	0.01666	1.14739
y	0.59144	0.01647	0.60791
z	0.03372	0.01246	0.04618
μ [Debye]			3.30257

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42673119	Eh
Dispersion correction	-0.00426413	Eh
Final Single Point Energy	-381.39486387	Eh
CPCM Dielectric	-0.04883791	Eh
Nuclear Repulsion	210.41735022	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF19_orca
O	-0.355547	0.644749	2.088645
H	0.105578	0.054920	2.692360
H	-0.935462	0.052848	1.555387
H	-1.223602	-1.333666	-0.040322
O	0.053812	-1.819570	-1.099384
H	0.780109	-1.990562	-0.491770
O	0.589901	0.671515	-1.987611
H	1.347483	0.601831	-2.575895
H	0.260960	-0.933558	-1.478929
H	0.959654	1.022598	-1.142517
O	-1.909031	-0.969792	0.567372
H	-2.407951	-0.353557	0.020653
O	1.530853	1.540633	0.378256
H	0.844580	1.225946	1.013143
H	1.447093	2.498831	0.382953

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	0.961772
O1	H3	0.985400
H4	O11	0.985652
O5	H9	0.985891
O5	H6	0.962258
O7	H10	0.986996
O7	H8	0.961699
O11	H12	0.963104
O13	H15	0.961863
O13	H14	0.986448

Solvation input


CPCM Dielectric	-0.04883799Eh
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	-381.42672795	Eh
Nuclear Repulsion	210.41735022	Eh
Electronic Energy	-591.84407818	Eh
One Electron Energy	-944.52200541	Eh
Two Electron Energy	352.67792723	Eh
Potential Energy	-760.51239479	Eh
Kinetic Energy	379.08566684	Eh
Virial Ratio	2.00617555

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.13073	0.01676	1.14749
y	0.59144	0.01639	0.60783
z	0.03372	0.01246	0.04618
μ [Debye]			3.30270

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42672795	Eh
Dispersion correction	-0.00426413	Eh
Final Single Point Energy	-381.39486063	Eh
CPCM Dielectric	-0.04883799	Eh
Nuclear Repulsion	210.41735022	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License