/7H2O/7H2O-solo/water CONF109

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF109_orca
O	-1.244541	2.639500	-0.688664
H	-1.064582	3.419815	-0.155071
H	-0.362592	2.248193	-0.853979
H	2.600911	-2.227685	0.584382
O	1.143216	1.290113	-0.931946
H	1.965209	1.748671	-1.132906
O	-1.990406	-1.420331	-0.556858
H	-1.908472	-0.690887	0.100543
H	1.220032	1.002397	0.004758
H	-1.981438	-2.224729	-0.029325
O	1.648349	-2.210102	0.721123
H	1.275115	-2.018596	-0.172096
O	0.532368	-1.442858	-1.634396
H	-0.396260	-1.442498	-1.312211
H	0.805137	-0.513236	-1.561389
O	1.068876	0.256681	1.589439
H	1.322173	-0.675573	1.375486
H	1.664327	0.546576	2.287725
O	-1.703418	0.630771	1.209180
H	-1.646068	1.374648	0.576565
H	-0.779617	0.493894	1.483255

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	0.962288
O1	H3	0.978920
H4	O11	0.962487
O5	H9	0.982902
O5	H6	0.962462
O7	H10	0.961991
O7	H8	0.985382
O11	H12	0.986822
O13	H15	0.971561
O13	H14	0.982931
O16	H18	0.962395
O16	H17	0.989461
O19	H20	0.978184
O19	H21	0.973273

Solvation input


CPCM Dielectric	-0.07017516Eh
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	-534.01034808	Eh
Nuclear Repulsion	392.37371477	Eh
Electronic Energy	-926.38406285	Eh
One Electron Energy	-1517.71694691	Eh
Two Electron Energy	591.33288406	Eh
Potential Energy	-1064.67543814	Eh
Kinetic Energy	530.66509006	Eh
Virial Ratio	2.00630390

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.16712	0.30506	3.47218
y	1.29303	0.16225	1.45528
z	1.48159	0.11403	1.59562
μ [Debye]			10.39339

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01034808	Eh
Dispersion correction	-0.00751069	Eh
Final Single Point Energy	-533.95823668	Eh
CPCM Dielectric	-0.07017516	Eh
Nuclear Repulsion	392.37371477	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF109_orca
O	-1.245762	2.641913	-0.685621
H	-1.063823	3.421640	-0.153061
H	-0.363939	2.252031	-0.854425
H	2.602307	-2.227449	0.585694
O	1.141672	1.290011	-0.932611
H	1.964398	1.746338	-1.134762
O	-1.990215	-1.420787	-0.558414
H	-1.910111	-0.690327	0.098455
H	1.219741	1.002059	0.003909
H	-1.983741	-2.223558	-0.028633
O	1.649624	-2.212290	0.721357
H	1.275689	-2.021747	-0.171767
O	0.534577	-1.443958	-1.633719
H	-0.394290	-1.443900	-1.312243
H	0.806020	-0.513925	-1.560573
O	1.068595	0.256193	1.590346
H	1.323880	-0.674744	1.375256
H	1.664872	0.548214	2.286496
O	-1.704025	0.630342	1.208589
H	-1.647163	1.374988	0.577053
H	-0.779979	0.493721	1.482289

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	0.961611
O1	H3	0.978833
H4	O11	0.962413
O5	H9	0.982894
O5	H6	0.962277
O7	H10	0.961848
O7	H8	0.985629
O11	H12	0.986815
O13	H15	0.971593
O13	H14	0.982925
O16	H18	0.962002
O16	H17	0.988978
O19	H20	0.978043
O19	H21	0.973364

Solvation input


CPCM Dielectric	-0.07015549Eh
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	-534.01033158	Eh
Nuclear Repulsion	392.28115519	Eh
Electronic Energy	-926.29148677	Eh
One Electron Energy	-1517.53269489	Eh
Two Electron Energy	591.24120811	Eh
Potential Energy	-1064.67864479	Eh
Kinetic Energy	530.66831322	Eh
Virial Ratio	2.00629775

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.16707	0.30357	3.47065
y	1.29889	0.16477	1.46366
z	1.47647	0.11341	1.58988
μ [Debye]			10.39201

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01033158	Eh
Dispersion correction	-0.0075067	Eh
Final Single Point Energy	-533.95825644	Eh
CPCM Dielectric	-0.07015549	Eh
Nuclear Repulsion	392.28115519	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF109_orca
O	-1.245762	2.641913	-0.685621
H	-1.063823	3.421640	-0.153061
H	-0.363939	2.252031	-0.854425
H	2.602307	-2.227449	0.585694
O	1.141672	1.290011	-0.932611
H	1.964398	1.746338	-1.134762
O	-1.990215	-1.420787	-0.558414
H	-1.910111	-0.690327	0.098455
H	1.219741	1.002059	0.003909
H	-1.983741	-2.223558	-0.028633
O	1.649624	-2.212290	0.721357
H	1.275689	-2.021747	-0.171767
O	0.534577	-1.443958	-1.633719
H	-0.394290	-1.443900	-1.312243
H	0.806020	-0.513925	-1.560573
O	1.068595	0.256193	1.590346
H	1.323880	-0.674744	1.375256
H	1.664872	0.548214	2.286496
O	-1.704025	0.630342	1.208589
H	-1.647163	1.374988	0.577053
H	-0.779979	0.493721	1.482289

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	0.961611
O1	H3	0.978833
H4	O11	0.962413
O5	H9	0.982894
O5	H6	0.962277
O7	H10	0.961848
O7	H8	0.985629
O11	H12	0.986815
O13	H15	0.971593
O13	H14	0.982925
O16	H18	0.962002
O16	H17	0.988978
O19	H20	0.978043
O19	H21	0.973364

Solvation input


CPCM Dielectric	-0.07015525Eh
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	-534.01031895	Eh
Nuclear Repulsion	392.28115519	Eh
Electronic Energy	-926.29147414	Eh
One Electron Energy	-1517.53201864	Eh
Two Electron Energy	591.24054450	Eh
Potential Energy	-1064.67780084	Eh
Kinetic Energy	530.66748189	Eh
Virial Ratio	2.00629931

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.16707	0.30351	3.47058
y	1.29889	0.16488	1.46378
z	1.47647	0.11342	1.58989
μ [Debye]			10.39199

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01031895	Eh
Dispersion correction	-0.0075067	Eh
Final Single Point Energy	-533.95824381	Eh
CPCM Dielectric	-0.07015525	Eh
Nuclear Repulsion	392.28115519	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-solo/water CONF109_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496003
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H14O7
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results