/8H2O/8h2O-solo/water CONF7

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF7_orca
O	0.674483	-0.054990	-3.127402
H	0.651061	-0.839546	-2.533923
H	1.552234	-0.078367	-3.520145
H	1.264814	-1.654367	-0.676738
H	-0.862682	1.356572	-0.620284
O	1.949177	-0.462518	0.640060
H	1.284332	-0.606993	1.356151
O	-1.621086	-1.445688	0.188181
H	-1.757653	-0.507208	-0.090132
H	2.811992	-0.506298	1.062963
H	-2.494656	-1.848544	0.202257
O	0.662939	-2.093057	-1.303341
H	-0.207064	-1.991678	-0.874321
O	-1.818659	1.136190	-0.521413
H	-2.158872	1.141696	-1.421995
O	-0.555598	1.948421	2.515610
H	-1.434740	2.016208	2.129190
H	0.031748	2.198366	1.794912
O	0.834108	1.601193	-0.929546
H	0.816024	1.105717	-1.775812
H	1.280454	0.986765	-0.318734
O	-0.048484	-0.798544	2.417509
H	-0.262021	0.148434	2.530169
H	-0.684380	-1.107441	1.745045

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	0.961894
O1	H2	0.984019
H4	O12	0.973311
H5	O14	0.986020
O6	H10	0.961880
O6	H7	0.987764
O8	H11	0.962089
O8	H9	0.988359
O12	H13	0.975316
O14	H15	0.962717
O16	H18	0.962732
O16	H17	0.962708
O19	H20	0.980811
O19	H21	0.974596
O22	H23	0.977271
O22	H24	0.975699

Solvation input


CPCM Dielectric	-0.06546254Eh
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	-610.29682982	Eh
Nuclear Repulsion	497.29059253	Eh
Electronic Energy	-1107.58742235	Eh
One Electron Energy	-1831.86542363	Eh
Two Electron Energy	724.27800128	Eh
Potential Energy	-1216.76709177	Eh
Kinetic Energy	606.47026195	Eh
Virial Ratio	2.00630957

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.26899	-0.17736	-0.44635
y	0.12594	0.14330	0.26924
z	-0.64151	0.24367	-0.39784
μ [Debye]			1.66675

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.29682982	Eh
Dispersion correction	-0.00923216	Eh
Final Single Point Energy	-610.238671	Eh
CPCM Dielectric	-0.06546254	Eh
Nuclear Repulsion	497.29059253	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF7_orca
O	0.674148	-0.057007	-3.128871
H	0.649282	-0.840618	-2.534184
H	1.553432	-0.080262	-3.518308
H	1.265134	-1.655358	-0.676456
H	-0.861005	1.358110	-0.623822
O	1.949400	-0.463436	0.639514
H	1.285183	-0.601883	1.357394
O	-1.620849	-1.445659	0.186886
H	-1.757469	-0.506925	-0.090987
H	2.812493	-0.501862	1.062323
H	-2.494564	-1.848193	0.202268
O	0.663223	-2.094186	-1.302902
H	-0.207059	-1.991079	-0.874771
O	-1.816379	1.136552	-0.519424
H	-2.163059	1.146588	-1.417222
O	-0.561355	1.947394	2.518307
H	-1.434602	2.014173	2.118363
H	0.036973	2.197296	1.806066
O	0.835696	1.601084	-0.931760
H	0.814594	1.104548	-1.777424
H	1.278418	0.984843	-0.319817
O	-0.047918	-0.799418	2.417007
H	-0.263028	0.146970	2.532461
H	-0.683211	-1.107359	1.743550

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	0.961947
O1	H2	0.984031
H4	O12	0.973294
H5	O14	0.986269
O6	H10	0.961859
O6	H7	0.987777
O8	H11	0.962106
O8	H9	0.988484
O12	H13	0.975355
O14	H15	0.962460
O16	H18	0.963190
O16	H17	0.962795
O19	H20	0.980888
O19	H21	0.974797
O22	H23	0.977370
O22	H24	0.975689

Solvation input


CPCM Dielectric	-0.06553059Eh
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	-610.29687317	Eh
Nuclear Repulsion	497.23862346	Eh
Electronic Energy	-1107.53549663	Eh
One Electron Energy	-1831.75710380	Eh
Two Electron Energy	724.22160717	Eh
Potential Energy	-1216.76512579	Eh
Kinetic Energy	606.46825262	Eh
Virial Ratio	2.00631298

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.26670	-0.17790	-0.44460
y	0.14012	0.14329	0.28341
z	-0.63932	0.24399	-0.39533
μ [Debye]			1.67504

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.29687317	Eh
Dispersion correction	-0.00923097	Eh
Final Single Point Energy	-610.23871478	Eh
CPCM Dielectric	-0.06553059	Eh
Nuclear Repulsion	497.23862346	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF7_orca
O	0.676979	-0.061150	-3.132026
H	0.651523	-0.843549	-2.535801
H	1.557687	-0.083662	-3.518229
H	1.265443	-1.655084	-0.675603
H	-0.861528	1.357687	-0.624041
O	1.949294	-0.459380	0.639564
H	1.285183	-0.606874	1.355727
O	-1.620607	-1.444633	0.185563
H	-1.757451	-0.505900	-0.092597
H	2.812303	-0.496501	1.062624
H	-2.494229	-1.847384	0.201416
O	0.663735	-2.094650	-1.301743
H	-0.206741	-1.991217	-0.873986
O	-1.817142	1.138562	-0.514687
H	-2.170971	1.156103	-1.409528
O	-0.564434	1.946937	2.520934
H	-1.434621	2.012233	2.113890
H	0.039194	2.196351	1.812872
O	0.833603	1.599636	-0.935682
H	0.816292	1.102586	-1.781153
H	1.278319	0.985762	-0.322613
O	-0.047501	-0.799626	2.416804
H	-0.264747	0.146072	2.533516
H	-0.682119	-1.108016	1.742882

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	0.961928
O1	H2	0.984012
H4	O12	0.973305
H5	O14	0.986495
O6	H10	0.961843
O6	H7	0.987769
O8	H11	0.962120
O8	H9	0.988594
O12	H13	0.975399
O14	H15	0.962415
O16	H18	0.963289
O16	H17	0.962899
O19	H20	0.980908
O19	H21	0.974919
O22	H23	0.977324
O22	H24	0.975713

Solvation input


CPCM Dielectric	-0.06545496Eh
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	-610.29688055	Eh
Nuclear Repulsion	497.15937415	Eh
Electronic Energy	-1107.45625470	Eh
One Electron Energy	-1831.60454455	Eh
Two Electron Energy	724.14828985	Eh
Potential Energy	-1216.76401857	Eh
Kinetic Energy	606.46713802	Eh
Virial Ratio	2.00631484

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.26163	-0.17777	-0.43940
y	0.13918	0.14368	0.28287
z	-0.63932	0.24406	-0.39525
μ [Debye]			1.66543

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.29688055	Eh
Dispersion correction	-0.00922662	Eh
Final Single Point Energy	-610.23873126	Eh
CPCM Dielectric	-0.06545496	Eh
Nuclear Repulsion	497.15937415	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF7_orca
O	0.676979	-0.061150	-3.132026
H	0.651523	-0.843549	-2.535801
H	1.557687	-0.083662	-3.518229
H	1.265443	-1.655084	-0.675603
H	-0.861528	1.357687	-0.624041
O	1.949294	-0.459380	0.639564
H	1.285183	-0.606874	1.355727
O	-1.620607	-1.444633	0.185563
H	-1.757451	-0.505900	-0.092597
H	2.812303	-0.496501	1.062624
H	-2.494229	-1.847384	0.201416
O	0.663735	-2.094650	-1.301743
H	-0.206741	-1.991217	-0.873986
O	-1.817142	1.138562	-0.514687
H	-2.170971	1.156103	-1.409528
O	-0.564434	1.946937	2.520934
H	-1.434621	2.012233	2.113890
H	0.039194	2.196351	1.812872
O	0.833603	1.599636	-0.935682
H	0.816292	1.102586	-1.781153
H	1.278319	0.985762	-0.322613
O	-0.047501	-0.799626	2.416804
H	-0.264747	0.146072	2.533516
H	-0.682119	-1.108016	1.742882

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	0.961928
O1	H2	0.984012
H4	O12	0.973305
H5	O14	0.986495
O6	H10	0.961843
O6	H7	0.987769
O8	H11	0.962120
O8	H9	0.988594
O12	H13	0.975399
O14	H15	0.962415
O16	H18	0.963289
O16	H17	0.962899
O19	H20	0.980908
O19	H21	0.974919
O22	H23	0.977324
O22	H24	0.975713

Solvation input


CPCM Dielectric	-0.06545472Eh
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	-610.29688466	Eh
Nuclear Repulsion	497.15937415	Eh
Electronic Energy	-1107.45625881	Eh
One Electron Energy	-1831.60488907	Eh
Two Electron Energy	724.14863026	Eh
Potential Energy	-1216.76429495	Eh
Kinetic Energy	606.46741029	Eh
Virial Ratio	2.00631439

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.26163	-0.17774	-0.43937
y	0.13918	0.14360	0.28278
z	-0.63932	0.24395	-0.39537
μ [Debye]			1.66547

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.29688466	Eh
Dispersion correction	-0.00922662	Eh
Final Single Point Energy	-610.23873538	Eh
CPCM Dielectric	-0.06545472	Eh
Nuclear Repulsion	497.15937415	Eh

Report data

This HTML file

Title:	/8H2O/8h2O-solo/water CONF7_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495757
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H16O8
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 )

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

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