/7H2O/7H2O-solo/water CONF122

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF122_orca
O	1.671946	1.303220	1.548878
H	1.394253	0.504128	2.007499
H	0.885928	1.564204	1.019251
H	2.627023	0.682298	0.216232
O	-2.946293	1.256718	0.282856
H	-2.979014	0.320525	-0.018238
O	-2.865093	-1.352180	-0.510690
H	-1.949243	-1.476733	-0.171978
H	-3.098580	1.210956	1.231576
H	-2.767454	-1.318358	-1.467171
O	3.106997	0.320822	-0.561358
H	2.968559	0.974531	-1.253532
O	-0.368864	-1.424985	0.531171
H	0.326156	-1.604526	-0.143613
H	-0.314153	-0.474423	0.671899
O	1.600715	-1.806902	-1.286382
H	2.077158	-2.579658	-0.967751
H	2.176388	-1.044113	-1.045400
O	-0.365574	2.004090	-0.109969
H	-0.104595	1.528940	-0.904402
H	-1.291906	1.713655	0.061846

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	0.962286
O1	H3	0.983078
H4	O11	0.982693
O5	H6	0.983964
O5	H9	0.961954
O7	H8	0.984388
O7	H10	0.962046
O11	H12	0.962084
O13	H15	0.962479
O13	H14	0.985201
O16	H17	0.962120
O16	H18	0.985555
O19	H20	0.961770
O19	H21	0.985882

Solvation input


CPCM Dielectric	-0.07528283Eh
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	-534.00139572	Eh
Nuclear Repulsion	371.94627444	Eh
Electronic Energy	-905.94767016	Eh
One Electron Energy	-1475.88439166	Eh
Two Electron Energy	569.93672150	Eh
Potential Energy	-1064.69710053	Eh
Kinetic Energy	530.69570481	Eh
Virial Ratio	2.00622898

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.23543	0.02664	0.26207
y	-0.49953	0.04166	-0.45787
z	-0.46012	-0.02067	-0.48079
μ [Debye]			1.81429

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00139572	Eh
Dispersion correction	-0.00694281	Eh
Final Single Point Energy	-533.95635385	Eh
CPCM Dielectric	-0.07528283	Eh
Nuclear Repulsion	371.94627444	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF122_orca
O	1.669532	1.301370	1.548069
H	1.390150	0.502447	2.006290
H	0.883505	1.566472	1.019936
H	2.627162	0.678971	0.217841
O	-2.944133	1.258023	0.281087
H	-2.976283	0.320692	-0.016644
O	-2.863961	-1.351714	-0.512536
H	-1.950279	-1.478582	-0.168026
H	-3.092920	1.215034	1.230606
H	-2.760105	-1.316945	-1.468354
O	3.104950	0.323604	-0.564959
H	2.957897	0.978932	-1.253964
O	-0.368306	-1.428175	0.531821
H	0.322301	-1.602106	-0.149330
H	-0.314584	-0.478165	0.678188
O	1.600420	-1.806782	-1.285558
H	2.079108	-2.578170	-0.966865
H	2.174308	-1.042148	-1.045638
O	-0.364122	2.006478	-0.114126
H	-0.100254	1.515108	-0.898697
H	-1.290049	1.717920	0.061515

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	0.962444
O1	H3	0.983383
H4	O11	0.983536
O5	H6	0.984005
O5	H9	0.962067
O7	H8	0.984681
O7	H10	0.962072
O11	H12	0.962189
O13	H15	0.962719
O13	H14	0.985473
O16	H17	0.962157
O16	H18	0.985685
O19	H20	0.962612
O19	H21	0.985625

Solvation input


CPCM Dielectric	-0.07555981Eh
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	-534.00140618	Eh
Nuclear Repulsion	371.98348063	Eh
Electronic Energy	-905.98488681	Eh
One Electron Energy	-1475.93988235	Eh
Two Electron Energy	569.95499554	Eh
Potential Energy	-1064.68960346	Eh
Kinetic Energy	530.68819729	Eh
Virial Ratio	2.00624323

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.23406	0.02806	0.26212
y	-0.50454	0.04090	-0.46364
z	-0.43344	-0.01992	-0.45336
μ [Debye]			1.77781

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00140618	Eh
Dispersion correction	-0.00694904	Eh
Final Single Point Energy	-533.95636677	Eh
CPCM Dielectric	-0.07555981	Eh
Nuclear Repulsion	371.98348063	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF122_orca
O	1.669532	1.301370	1.548069
H	1.390150	0.502447	2.006290
H	0.883505	1.566472	1.019936
H	2.627162	0.678971	0.217841
O	-2.944133	1.258023	0.281087
H	-2.976283	0.320692	-0.016644
O	-2.863961	-1.351714	-0.512536
H	-1.950279	-1.478582	-0.168026
H	-3.092920	1.215034	1.230606
H	-2.760105	-1.316945	-1.468354
O	3.104950	0.323604	-0.564959
H	2.957897	0.978932	-1.253964
O	-0.368306	-1.428175	0.531821
H	0.322301	-1.602106	-0.149330
H	-0.314584	-0.478165	0.678188
O	1.600420	-1.806782	-1.285558
H	2.079108	-2.578170	-0.966865
H	2.174308	-1.042148	-1.045638
O	-0.364122	2.006478	-0.114126
H	-0.100254	1.515108	-0.898697
H	-1.290049	1.717920	0.061515

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	0.962444
O1	H3	0.983383
H4	O11	0.983536
O5	H6	0.984005
O5	H9	0.962067
O7	H8	0.984681
O7	H10	0.962072
O11	H12	0.962189
O13	H15	0.962719
O13	H14	0.985473
O16	H17	0.962157
O16	H18	0.985685
O19	H20	0.962612
O19	H21	0.985625

Solvation input


CPCM Dielectric	-0.07555923Eh
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	-534.00143193	Eh
Nuclear Repulsion	371.98348063	Eh
Electronic Energy	-905.98491256	Eh
One Electron Energy	-1475.94132463	Eh
Two Electron Energy	569.95641208	Eh
Potential Energy	-1064.69126907	Eh
Kinetic Energy	530.68983714	Eh
Virial Ratio	2.00624017

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.23406	0.02799	0.26205
y	-0.50454	0.04099	-0.46355
z	-0.43344	-0.01972	-0.45316
μ [Debye]			1.77727

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00143193	Eh
Dispersion correction	-0.00694904	Eh
Final Single Point Energy	-533.95639253	Eh
CPCM Dielectric	-0.07555923	Eh
Nuclear Repulsion	371.98348063	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-solo/water CONF122_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496019
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