/8H2O/8h2O-solo/water CONF14

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF14_orca
O	-2.689387	-0.957926	-1.222561
H	-2.102862	-1.614238	-1.611678
H	-2.516709	-1.022412	-0.258783
H	2.700830	0.818020	0.183978
H	-1.344995	1.795666	-2.225097
O	1.679507	0.893388	1.625566
H	0.782105	1.278466	1.481005
O	-1.891451	-0.922515	1.386646
H	-0.983237	-1.278944	1.222942
H	2.016411	1.298441	2.431493
H	-2.276117	-1.479638	2.071301
O	3.189622	0.665812	-0.651172
H	3.815703	-0.033493	-0.440460
O	-1.037155	1.182937	-1.549184
H	-1.722507	0.477443	-1.492519
O	-0.846015	1.758661	1.174562
H	-1.302389	0.948475	1.456598
H	-0.892863	1.711758	0.199520
O	1.045976	-0.780564	-1.743370
H	1.836296	-0.285283	-1.448811
H	0.349980	-0.104490	-1.784980
O	0.626458	-1.710231	0.833887
H	1.082592	-0.982053	1.283542
H	0.714535	-1.476919	-0.116192

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	0.981246
O1	H2	0.962377
H4	O12	0.979572
H5	O14	0.962840
O6	H7	0.987174
O6	H10	0.962855
O8	H9	0.989289
O8	H11	0.962864
O12	H13	0.961979
O14	H15	0.985211
O16	H18	0.977293
O16	H17	0.971711
O19	H21	0.971194
O19	H20	0.978097
O22	H24	0.982264
O22	H23	0.969789

Solvation input


CPCM Dielectric	-0.06200790Eh
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	-610.30094481	Eh
Nuclear Repulsion	497.10046860	Eh
Electronic Energy	-1107.40141342	Eh
One Electron Energy	-1831.69358776	Eh
Two Electron Energy	724.29217434	Eh
Potential Energy	-1216.75008244	Eh
Kinetic Energy	606.44913762	Eh
Virial Ratio	2.00635141

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.00138	-0.18938	-0.18799
y	-0.17340	0.09949	-0.07391
z	1.03472	0.10172	1.13644
μ [Debye]			2.93388

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30094481	Eh
Dispersion correction	-0.00920283	Eh
Final Single Point Energy	-610.23985007	Eh
CPCM Dielectric	-0.0620079	Eh
Nuclear Repulsion	497.1004686	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF14_orca
O	-2.691422	-0.952012	-1.218617
H	-2.113581	-1.614619	-1.611451
H	-2.512147	-1.019298	-0.256326
H	2.699831	0.820894	0.182226
H	-1.339037	1.788635	-2.230032
O	1.678745	0.888949	1.626386
H	0.782883	1.276162	1.478197
O	-1.890182	-0.924296	1.388910
H	-0.983245	-1.282640	1.224426
H	2.013073	1.292936	2.432804
H	-2.275652	-1.481674	2.072081
O	3.185158	0.666297	-0.654639
H	3.816660	-0.026832	-0.439793
O	-1.035924	1.180600	-1.548372
H	-1.720975	0.475213	-1.493501
O	-0.843495	1.757984	1.172740
H	-1.300310	0.949042	1.455429
H	-0.898405	1.710379	0.198531
O	1.045135	-0.777866	-1.741530
H	1.841602	-0.290113	-1.451135
H	0.357695	-0.092457	-1.787674
O	0.622798	-1.708741	0.835730
H	1.080440	-0.981395	1.285504
H	0.714684	-1.474780	-0.113678

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	0.981158
O1	H2	0.962947
H4	O12	0.979686
H5	O14	0.962416
O6	H7	0.987149
O6	H10	0.961920
O8	H9	0.988939
O8	H11	0.962279
O12	H13	0.961967
O14	H15	0.984823
O16	H18	0.976916
O16	H17	0.971072
O19	H21	0.971848
O19	H20	0.978055
O22	H24	0.982118
O22	H23	0.969930

Solvation input


CPCM Dielectric	-0.06172175Eh
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	-610.30107238	Eh
Nuclear Repulsion	497.37803037	Eh
Electronic Energy	-1107.67910276	Eh
One Electron Energy	-1832.27121219	Eh
Two Electron Energy	724.59210943	Eh
Potential Energy	-1216.76033002	Eh
Kinetic Energy	606.45925763	Eh
Virial Ratio	2.00633483

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.01822	-0.18757	-0.16935
y	-0.17677	0.10174	-0.07503
z	1.01913	0.10197	1.12110
μ [Debye]			2.88824

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30107238	Eh
Dispersion correction	-0.00920722	Eh
Final Single Point Energy	-610.23986943	Eh
CPCM Dielectric	-0.06172175	Eh
Nuclear Repulsion	497.37803037	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF14_orca
O	-2.691422	-0.952012	-1.218617
H	-2.113581	-1.614619	-1.611451
H	-2.512147	-1.019298	-0.256326
H	2.699831	0.820894	0.182226
H	-1.339037	1.788635	-2.230032
O	1.678745	0.888949	1.626386
H	0.782883	1.276162	1.478197
O	-1.890182	-0.924296	1.388910
H	-0.983245	-1.282640	1.224426
H	2.013073	1.292936	2.432804
H	-2.275652	-1.481674	2.072081
O	3.185158	0.666297	-0.654639
H	3.816660	-0.026832	-0.439793
O	-1.035924	1.180600	-1.548372
H	-1.720975	0.475213	-1.493501
O	-0.843495	1.757984	1.172740
H	-1.300310	0.949042	1.455429
H	-0.898405	1.710379	0.198531
O	1.045135	-0.777866	-1.741530
H	1.841602	-0.290113	-1.451135
H	0.357695	-0.092457	-1.787674
O	0.622798	-1.708741	0.835730
H	1.080440	-0.981395	1.285504
H	0.714684	-1.474780	-0.113678

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	0.981158
O1	H2	0.962947
H4	O12	0.979686
H5	O14	0.962416
O6	H7	0.987149
O6	H10	0.961920
O8	H9	0.988939
O8	H11	0.962279
O12	H13	0.961967
O14	H15	0.984823
O16	H18	0.976916
O16	H17	0.971072
O19	H21	0.971848
O19	H20	0.978055
O22	H24	0.982118
O22	H23	0.969930

Solvation input


CPCM Dielectric	-0.06172306Eh
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	-610.30105088	Eh
Nuclear Repulsion	497.37803037	Eh
Electronic Energy	-1107.67908125	Eh
One Electron Energy	-1832.27002313	Eh
Two Electron Energy	724.59094188	Eh
Potential Energy	-1216.75907759	Eh
Kinetic Energy	606.45802671	Eh
Virial Ratio	2.00633683

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.01822	-0.18744	-0.16922
y	-0.17677	0.10187	-0.07490
z	1.01913	0.10228	1.12141
μ [Debye]			2.88894

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30105088	Eh
Dispersion correction	-0.00920722	Eh
Final Single Point Energy	-610.23984793	Eh
CPCM Dielectric	-0.06172306	Eh
Nuclear Repulsion	497.37803037	Eh

Report data

This HTML file

Title:	/8H2O/8h2O-solo/water CONF14_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495699
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