/8H2O/8h2O-solo/water CONF3

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF3_orca
O	1.293414	1.538646	-1.322476
H	1.379521	1.599370	-0.346384
H	1.839511	2.244969	-1.680786
H	-1.375340	-1.599840	-0.366021
H	-1.559064	0.327588	-1.530809
O	1.304772	1.398586	1.397915
H	1.969402	1.813812	1.956243
O	-1.325312	-1.399308	1.380498
H	-1.474693	-0.423640	1.448311
H	1.452529	0.422744	1.467655
H	-1.996292	-1.815047	1.930779
O	-1.273676	-1.537059	-1.340412
H	-1.815457	-2.241341	-1.709134
O	-1.518987	1.296766	-1.454375
H	-0.564820	1.488238	-1.505140
O	-1.524902	1.285843	1.340643
H	-0.580493	1.459418	1.498354
H	-1.609854	1.358351	0.366751
O	1.540374	-1.296243	-1.434001
H	0.586837	-1.487047	-1.497336
H	1.582254	-0.327147	-1.510027
O	1.503967	-1.286113	1.359910
H	0.557318	-1.459771	1.503727
H	1.603413	-1.358359	0.387386

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	0.981762
O1	H3	0.962029
H4	O12	0.981690
H5	O14	0.973013
O6	H10	0.989426
O6	H7	0.962224
O8	H9	0.989364
O8	H11	0.962217
O12	H13	0.962027
O14	H15	0.974512
O16	H18	0.980275
O16	H17	0.973093
O19	H21	0.972975
O19	H20	0.974500
O22	H23	0.973131
O22	H24	0.980261

Solvation input


CPCM Dielectric	-0.06163778Eh
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	-610.30865864	Eh
Nuclear Repulsion	510.22613455	Eh
Electronic Energy	-1120.53479318	Eh
One Electron Energy	-1857.89506013	Eh
Two Electron Energy	737.36026695	Eh
Potential Energy	-1216.74711502	Eh
Kinetic Energy	606.43845638	Eh
Virial Ratio	2.00638185

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00377	-0.00117	-0.00494
y	0.00005	-0.00125	-0.00120
z	0.46460	0.07471	0.53930
μ [Debye]			1.37086

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30865864	Eh
Dispersion correction	-0.00963984	Eh
Final Single Point Energy	-610.24275836	Eh
CPCM Dielectric	-0.06163778	Eh
Nuclear Repulsion	510.22613455	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF3_orca
O	1.291569	1.539737	-1.322518
H	1.378577	1.599712	-0.346469
H	1.842650	2.242050	-1.681011
H	-1.374515	-1.600020	-0.366176
H	-1.557671	0.326813	-1.530829
O	1.304555	1.398714	1.398092
H	1.970073	1.814423	1.954859
O	-1.325201	-1.399535	1.380547
H	-1.474746	-0.423887	1.448395
H	1.453164	0.422959	1.467319
H	-1.997096	-1.815592	1.929318
O	-1.271962	-1.538082	-1.340516
H	-1.818317	-2.238701	-1.709396
O	-1.519917	1.295998	-1.453570
H	-0.566272	1.489814	-1.505553
O	-1.524997	1.285811	1.341417
H	-0.580328	1.458786	1.498000
H	-1.611045	1.358721	0.367680
O	1.541220	-1.295422	-1.433083
H	0.588226	-1.488547	-1.497779
H	1.580829	-0.326328	-1.510076
O	1.504017	-1.286166	1.360760
H	0.557096	-1.459039	1.503474
H	1.604507	-1.358801	0.388397

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	0.981753
O1	H3	0.962004
H4	O12	0.981678
H5	O14	0.972992
O6	H10	0.989432
O6	H7	0.962142
O8	H9	0.989372
O8	H11	0.962131
O12	H13	0.962000
O14	H15	0.974528
O16	H18	0.980247
O16	H17	0.973056
O19	H21	0.972954
O19	H20	0.974515
O22	H23	0.973094
O22	H24	0.980237

Solvation input


CPCM Dielectric	-0.06161600Eh
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	-610.30866043	Eh
Nuclear Repulsion	510.22388175	Eh
Electronic Energy	-1120.53254218	Eh
One Electron Energy	-1857.89204847	Eh
Two Electron Energy	737.35950629	Eh
Potential Energy	-1216.74782182	Eh
Kinetic Energy	606.43916138	Eh
Virial Ratio	2.00638069

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00286	-0.00111	-0.00397
y	0.00021	-0.00124	-0.00103
z	0.45605	0.07421	0.53026
μ [Debye]			1.34785

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30866043	Eh
Dispersion correction	-0.0096394	Eh
Final Single Point Energy	-610.24276247	Eh
CPCM Dielectric	-0.061616	Eh
Nuclear Repulsion	510.22388175	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF3_orca
O	1.291569	1.539737	-1.322518
H	1.378577	1.599712	-0.346469
H	1.842650	2.242050	-1.681011
H	-1.374515	-1.600020	-0.366176
H	-1.557671	0.326813	-1.530829
O	1.304555	1.398714	1.398092
H	1.970073	1.814423	1.954859
O	-1.325201	-1.399535	1.380547
H	-1.474746	-0.423887	1.448395
H	1.453164	0.422959	1.467319
H	-1.997096	-1.815592	1.929318
O	-1.271962	-1.538082	-1.340516
H	-1.818317	-2.238701	-1.709396
O	-1.519917	1.295998	-1.453570
H	-0.566272	1.489814	-1.505553
O	-1.524997	1.285811	1.341417
H	-0.580328	1.458786	1.498000
H	-1.611045	1.358721	0.367680
O	1.541220	-1.295422	-1.433083
H	0.588226	-1.488547	-1.497779
H	1.580829	-0.326328	-1.510076
O	1.504017	-1.286166	1.360760
H	0.557096	-1.459039	1.503474
H	1.604507	-1.358801	0.388397

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	0.981753
O1	H3	0.962004
H4	O12	0.981678
H5	O14	0.972992
O6	H10	0.989432
O6	H7	0.962142
O8	H9	0.989372
O8	H11	0.962131
O12	H13	0.962000
O14	H15	0.974528
O16	H18	0.980247
O16	H17	0.973056
O19	H21	0.972954
O19	H20	0.974515
O22	H23	0.973094
O22	H24	0.980237

Solvation input


CPCM Dielectric	-0.06161933Eh
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	-610.30864772	Eh
Nuclear Repulsion	510.22388175	Eh
Electronic Energy	-1120.53252947	Eh
One Electron Energy	-1857.89176789	Eh
Two Electron Energy	737.35923842	Eh
Potential Energy	-1216.74749271	Eh
Kinetic Energy	606.43884499	Eh
Virial Ratio	2.00638119

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00286	-0.00114	-0.00400
y	0.00021	-0.00124	-0.00102
z	0.45605	0.07449	0.53054
μ [Debye]			1.34857

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30864772	Eh
Dispersion correction	-0.0096394	Eh
Final Single Point Energy	-610.24274976	Eh
CPCM Dielectric	-0.06161933	Eh
Nuclear Repulsion	510.22388175	Eh

Report data

This HTML file

Title:	/8H2O/8h2O-solo/water CONF3_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495749
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 )

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