/7H2O/7H2O-solo/water CONF138

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF138_orca
O	-1.284146	2.153718	0.054897
H	-0.425545	1.892897	-0.365841
H	-1.662490	2.805518	-0.543473
H	2.627093	1.483025	1.661639
O	-0.738601	-1.779512	0.179558
H	-1.529174	-1.186117	0.078030
O	-2.746304	-0.076535	-0.166184
H	-2.928547	-0.156630	-1.108790
H	-1.088378	-2.672238	0.266962
H	-2.246135	0.774229	-0.083772
O	2.540554	0.713969	1.090858
H	1.905861	0.122904	1.558686
O	0.605030	-1.146436	-2.131012
H	1.499200	-1.480128	-2.008510
H	0.119974	-1.456698	-1.338471
O	0.758142	-0.925500	2.306408
H	1.259985	-1.693199	2.596173
H	0.200289	-1.257257	1.570600
O	1.025482	1.424995	-1.074268
H	0.855131	0.565587	-1.506996
H	1.600499	1.201542	-0.309819

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	0.991082
O1	H3	0.962307
H4	O11	0.961627
O5	H6	0.993696
O5	H9	0.962779
O7	H10	0.990333
O7	H8	0.963397
O11	H12	0.985422
O13	H14	0.962235
O13	H15	0.979624
O16	H18	0.981161
O16	H17	0.961859
O19	H20	0.977167
O19	H21	0.982323

Solvation input


CPCM Dielectric	-0.06601805Eh
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	-534.00629098	Eh
Nuclear Repulsion	382.99908542	Eh
Electronic Energy	-917.00537640	Eh
One Electron Energy	-1499.43658694	Eh
Two Electron Energy	582.43121054	Eh
Potential Energy	-1064.69732767	Eh
Kinetic Energy	530.69103669	Eh
Virial Ratio	2.00624705

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.11033	-0.17110	-0.28143
y	-1.48656	-0.28117	-1.76773
z	-0.04503	0.12405	0.07902
μ [Debye]			4.55424

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00629098	Eh
Dispersion correction	-0.00691859	Eh
Final Single Point Energy	-533.95786693	Eh
CPCM Dielectric	-0.06601805	Eh
Nuclear Repulsion	382.99908542	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF138_orca
O	-1.281783	2.154550	0.053472
H	-0.425729	1.891763	-0.371056
H	-1.663218	2.803420	-0.545730
H	2.612440	1.487911	1.659058
O	-0.738324	-1.780021	0.179008
H	-1.528254	-1.185573	0.080186
O	-2.743603	-0.075264	-0.163176
H	-2.935877	-0.154713	-1.103133
H	-1.088944	-2.672352	0.266525
H	-2.241193	0.774155	-0.085159
O	2.542846	0.712233	1.094606
H	1.905780	0.121156	1.558066
O	0.603677	-1.141941	-2.129394
H	1.496224	-1.483279	-2.016974
H	0.124336	-1.455301	-1.334868
O	0.756138	-0.927273	2.307813
H	1.260960	-1.693738	2.595886
H	0.202566	-1.259137	1.568997
O	1.029307	1.425286	-1.073200
H	0.859350	0.566284	-1.507084
H	1.601202	1.199970	-0.307081

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	0.991014
O1	H3	0.962064
H4	O11	0.961835
O5	H6	0.993541
O5	H9	0.962730
O7	H10	0.989957
O7	H8	0.962705
O11	H12	0.984896
O13	H14	0.962180
O13	H15	0.979405
O16	H18	0.981032
O16	H17	0.961925
O19	H20	0.977254
O19	H21	0.982227

Solvation input


CPCM Dielectric	-0.06611178Eh
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	-534.00638100	Eh
Nuclear Repulsion	383.04383195	Eh
Electronic Energy	-917.05021295	Eh
One Electron Energy	-1499.52117063	Eh
Two Electron Energy	582.47095769	Eh
Potential Energy	-1064.70387075	Eh
Kinetic Energy	530.69748974	Eh
Virial Ratio	2.00623499

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.13058	-0.17251	-0.30309
y	-1.49373	-0.28108	-1.77481
z	-0.06711	0.12167	0.05457
μ [Debye]			4.57861

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.006381	Eh
Dispersion correction	-0.00692001	Eh
Final Single Point Energy	-533.95794509	Eh
CPCM Dielectric	-0.06611178	Eh
Nuclear Repulsion	383.04383195	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF138_orca
O	-1.281554	2.154534	0.048499
H	-0.420978	1.893429	-0.367775
H	-1.660443	2.800310	-0.555429
H	2.600217	1.491273	1.657997
O	-0.736080	-1.780371	0.178344
H	-1.526516	-1.186709	0.078848
O	-2.741530	-0.075337	-0.157995
H	-2.940174	-0.152001	-1.096406
H	-1.085980	-2.672954	0.266015
H	-2.238886	0.773677	-0.079473
O	2.541003	0.712368	1.096685
H	1.905455	0.119820	1.559123
O	0.604128	-1.138516	-2.130531
H	1.494675	-1.483924	-2.016286
H	0.121905	-1.450878	-1.337278
O	0.755331	-0.930279	2.309850
H	1.261127	-1.697698	2.593764
H	0.200584	-1.259566	1.570875
O	1.031609	1.425421	-1.075273
H	0.860610	0.565461	-1.507447
H	1.603385	1.200072	-0.309291

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	0.990985
O1	H3	0.961932
H4	O11	0.961910
O5	H6	0.993541
O5	H9	0.962715
O7	H10	0.989768
O7	H8	0.962264
O11	H12	0.984319
O13	H14	0.961994
O13	H15	0.979469
O16	H18	0.980948
O16	H17	0.961961
O19	H20	0.977520
O19	H21	0.982058

Solvation input


CPCM Dielectric	-0.06604324Eh
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	-534.00641279	Eh
Nuclear Repulsion	383.06917443	Eh
Electronic Energy	-917.07558723	Eh
One Electron Energy	-1499.56333633	Eh
Two Electron Energy	582.48774910	Eh
Potential Energy	-1064.70656141	Eh
Kinetic Energy	530.70014862	Eh
Virial Ratio	2.00623000

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.14219	-0.17269	-0.31489
y	-1.49436	-0.28092	-1.77528
z	-0.06819	0.11909	0.05091
μ [Debye]			4.58467

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00641279	Eh
Dispersion correction	-0.00692121	Eh
Final Single Point Energy	-533.95796225	Eh
CPCM Dielectric	-0.06604324	Eh
Nuclear Repulsion	383.06917443	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF138_orca
O	-1.281554	2.154534	0.048499
H	-0.420978	1.893429	-0.367775
H	-1.660443	2.800310	-0.555429
H	2.600217	1.491273	1.657997
O	-0.736080	-1.780371	0.178344
H	-1.526516	-1.186709	0.078848
O	-2.741530	-0.075337	-0.157995
H	-2.940174	-0.152001	-1.096406
H	-1.085980	-2.672954	0.266015
H	-2.238886	0.773677	-0.079473
O	2.541003	0.712368	1.096685
H	1.905455	0.119820	1.559123
O	0.604128	-1.138516	-2.130531
H	1.494675	-1.483924	-2.016286
H	0.121905	-1.450878	-1.337278
O	0.755331	-0.930279	2.309850
H	1.261127	-1.697698	2.593764
H	0.200584	-1.259566	1.570875
O	1.031609	1.425421	-1.075273
H	0.860610	0.565461	-1.507447
H	1.603385	1.200072	-0.309291

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	0.990985
O1	H3	0.961932
H4	O11	0.961910
O5	H6	0.993541
O5	H9	0.962715
O7	H10	0.989768
O7	H8	0.962264
O11	H12	0.984319
O13	H14	0.961994
O13	H15	0.979469
O16	H18	0.980948
O16	H17	0.961961
O19	H20	0.977520
O19	H21	0.982058

Solvation input


CPCM Dielectric	-0.06604269Eh
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	-534.00640256	Eh
Nuclear Repulsion	383.06917443	Eh
Electronic Energy	-917.07557699	Eh
One Electron Energy	-1499.56262530	Eh
Two Electron Energy	582.48704831	Eh
Potential Energy	-1064.70586080	Eh
Kinetic Energy	530.69945824	Eh
Virial Ratio	2.00623129

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.14219	-0.17262	-0.31481
y	-1.49436	-0.28101	-1.77537
z	-0.06819	0.11909	0.05090
μ [Debye]			4.58486

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00640256	Eh
Dispersion correction	-0.00692121	Eh
Final Single Point Energy	-533.95795201	Eh
CPCM Dielectric	-0.06604269	Eh
Nuclear Repulsion	383.06917443	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-solo/water CONF138_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496031
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 )
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