/8H2O/8h2O-solo/water CONF4

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF4_orca
O	1.178393	-0.469791	1.950605
H	1.481490	-0.584226	2.856912
H	0.445881	0.195032	1.988404
H	-2.161103	-0.226654	-0.485784
H	1.497235	-0.635963	-1.373332
O	-0.876059	1.261196	1.801224
H	-1.497244	0.636062	1.373481
O	-0.196436	-2.371555	0.571638
H	0.333988	-1.792021	1.160566
H	-0.541456	1.795633	1.058719
H	-0.119605	-3.259510	0.933712
O	-2.410358	-0.603676	0.375687
H	-1.768228	-1.324577	0.496995
O	0.876090	-1.260942	-1.801361
H	0.541444	-1.795666	-1.059120
O	0.196134	2.371491	-0.571459
H	-0.334239	1.791947	-1.160440
H	0.118066	3.259694	-0.932635
O	-1.178499	0.469955	-1.950700
H	-1.481216	0.584771	-2.857074
H	-0.446070	-0.194923	-1.988443
O	2.410366	0.603498	-0.375462
H	1.768474	1.324573	-0.496935
H	2.160792	0.226568	0.485978

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	0.989946
O1	H2	0.962474
H4	O12	0.972834
H5	O14	0.979606
O6	H10	0.974113
O6	H7	0.979606
O8	H11	0.962011
O8	H9	0.981858
O12	H13	0.973008
O14	H15	0.974084
O16	H18	0.962002
O16	H17	0.981868
O19	H20	0.962463
O19	H21	0.989919
O22	H24	0.972853
O22	H23	0.973001

Solvation input


CPCM Dielectric	-0.06124271Eh
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	-610.30842435	Eh
Nuclear Repulsion	509.90906197	Eh
Electronic Energy	-1120.21748632	Eh
One Electron Energy	-1857.27185202	Eh
Two Electron Energy	737.05436570	Eh
Potential Energy	-1216.74675368	Eh
Kinetic Energy	606.43832934	Eh
Virial Ratio	2.00638168

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00087	0.00016	-0.00071
y	0.00032	-0.00007	0.00025
z	0.00055	-0.00012	0.00043
μ [Debye]			0.00221

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30842435	Eh
Dispersion correction	-0.00962394	Eh
Final Single Point Energy	-610.24271839	Eh
CPCM Dielectric	-0.06124271	Eh
Nuclear Repulsion	509.90906197	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF4_orca
O	1.177242	-0.469761	1.949610
H	1.479452	-0.585024	2.855781
H	0.445804	0.196148	1.986924
H	-2.160854	-0.228327	-0.486086
H	1.498514	-0.637739	-1.373574
O	-0.875330	1.261036	1.801057
H	-1.498656	0.637903	1.373569
O	-0.197385	-2.370444	0.571131
H	0.335985	-1.791000	1.157709
H	-0.541741	1.795752	1.058191
H	-0.118213	-3.258441	0.932586
O	-2.412114	-0.603497	0.375497
H	-1.769507	-1.323702	0.499595
O	0.875283	-1.260912	-1.801171
H	0.541800	-1.795816	-1.058440
O	0.197078	2.370362	-0.570935
H	-0.336240	1.790905	-1.157569
H	0.116790	3.258597	-0.931573
O	-1.177401	0.469872	-1.949670
H	-1.479286	0.585573	-2.855897
H	-0.445728	-0.195762	-1.987096
O	2.412039	0.603267	-0.375299
H	1.769762	1.323721	-0.499449
H	2.160546	0.228209	0.486287

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	0.989863
O1	H2	0.962165
H4	O12	0.972733
H5	O14	0.979592
O6	H10	0.974193
O6	H7	0.979580
O8	H11	0.962007
O8	H9	0.981994
O12	H13	0.973159
O14	H15	0.974157
O16	H18	0.962012
O16	H17	0.982007
O19	H20	0.962169
O19	H21	0.989856
O22	H24	0.972753
O22	H23	0.973133

Solvation input


CPCM Dielectric	-0.06119614Eh
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	-610.30845742	Eh
Nuclear Repulsion	509.98243356	Eh
Electronic Energy	-1120.29089098	Eh
One Electron Energy	-1857.41573123	Eh
Two Electron Energy	737.12484025	Eh
Potential Energy	-1216.74894727	Eh
Kinetic Energy	606.44048984	Eh
Virial Ratio	2.00637815

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00033	0.00020	-0.00013
y	0.00096	-0.00005	0.00091
z	0.00043	-0.00010	0.00034
μ [Debye]			0.00248

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30845742	Eh
Dispersion correction	-0.00962683	Eh
Final Single Point Energy	-610.24273141	Eh
CPCM Dielectric	-0.06119614	Eh
Nuclear Repulsion	509.98243356	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF4_orca
O	1.177242	-0.469761	1.949610
H	1.479452	-0.585024	2.855781
H	0.445804	0.196148	1.986924
H	-2.160854	-0.228327	-0.486086
H	1.498514	-0.637739	-1.373574
O	-0.875330	1.261036	1.801057
H	-1.498656	0.637903	1.373569
O	-0.197385	-2.370444	0.571131
H	0.335985	-1.791000	1.157709
H	-0.541741	1.795752	1.058191
H	-0.118213	-3.258441	0.932586
O	-2.412114	-0.603497	0.375497
H	-1.769507	-1.323702	0.499595
O	0.875283	-1.260912	-1.801171
H	0.541800	-1.795816	-1.058440
O	0.197078	2.370362	-0.570935
H	-0.336240	1.790905	-1.157569
H	0.116790	3.258597	-0.931573
O	-1.177401	0.469872	-1.949670
H	-1.479286	0.585573	-2.855897
H	-0.445728	-0.195762	-1.987096
O	2.412039	0.603267	-0.375299
H	1.769762	1.323721	-0.499449
H	2.160546	0.228209	0.486287

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	0.989863
O1	H2	0.962165
H4	O12	0.972733
H5	O14	0.979592
O6	H10	0.974193
O6	H7	0.979580
O8	H11	0.962007
O8	H9	0.981994
O12	H13	0.973159
O14	H15	0.974157
O16	H18	0.962012
O16	H17	0.982007
O19	H20	0.962169
O19	H21	0.989856
O22	H24	0.972753
O22	H23	0.973133

Solvation input


CPCM Dielectric	-0.06119485Eh
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	-610.30843837	Eh
Nuclear Repulsion	509.98243356	Eh
Electronic Energy	-1120.29087193	Eh
One Electron Energy	-1857.41526134	Eh
Two Electron Energy	737.12438941	Eh
Potential Energy	-1216.74852292	Eh
Kinetic Energy	606.44008456	Eh
Virial Ratio	2.00637879

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00033	0.00018	-0.00015
y	0.00096	-0.00007	0.00089
z	0.00043	-0.00009	0.00035
μ [Debye]			0.00246

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30843837	Eh
Dispersion correction	-0.00962683	Eh
Final Single Point Energy	-610.24271235	Eh
CPCM Dielectric	-0.06119485	Eh
Nuclear Repulsion	509.98243356	Eh

Report data

This HTML file

Title:	/8H2O/8h2O-solo/water CONF4_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495751
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