/7H2O/7H2O-solo/water CONF8

Title:	/7H2O/7H2O-solo/water CONF8_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496155
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF8_orca
O	-1.916071	0.824299	0.815097
H	-1.447640	1.095620	-0.014569
H	-2.707843	1.368898	0.865465
H	2.250803	-0.367700	-0.361620
O	0.253955	0.940013	2.504108
H	0.368020	0.015506	2.750840
O	-0.208540	-1.350712	-1.859729
H	0.696352	-1.398122	-1.489954
H	-0.588348	0.950849	2.004261
H	-0.795645	-1.620784	-1.126224
O	2.370783	-1.234677	-0.801612
H	2.894779	-1.033536	-1.582947
O	1.851604	1.210591	0.335886
H	1.332363	1.124664	1.170294
H	2.567642	1.822213	0.533149
O	-1.943109	-1.893173	0.284903
H	-2.774220	-2.152574	-0.124400
H	-2.056914	-0.947476	0.506128
O	-0.460201	1.342190	-1.378399
H	0.377052	1.486113	-0.906724
H	-0.401567	0.400243	-1.657655

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	0.962303
O1	H2	0.990650
H4	O11	0.979611
O5	H6	0.963639
O5	H9	0.979509
O7	H8	0.978678
O7	H10	0.977579
O11	H12	0.962036
O13	H15	0.962135
O13	H14	0.986525
O16	H17	0.962062
O16	H18	0.977873
O19	H21	0.984218
O19	H20	0.971691

Solvation input


CPCM Dielectric	-0.06131065Eh
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	-534.01000342	Eh
Nuclear Repulsion	388.71337219	Eh
Electronic Energy	-922.72337561	Eh
One Electron Energy	-1510.47218142	Eh
Two Electron Energy	587.74880581	Eh
Potential Energy	-1064.67171492	Eh
Kinetic Energy	530.66171149	Eh
Virial Ratio	2.00630965

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.15149	-0.00770	-0.15919
y	0.88800	0.21023	1.09824
z	0.63720	0.35826	0.99546
μ [Debye]			3.78924

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01000342	Eh
Dispersion correction	-0.0073251	Eh
Final Single Point Energy	-533.95813054	Eh
CPCM Dielectric	-0.06131065	Eh
Nuclear Repulsion	388.71337219	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF8_orca
O	-1.917186	0.821505	0.814156
H	-1.453180	1.087618	-0.019773
H	-2.707910	1.367505	0.866754
H	2.250500	-0.366429	-0.362550
O	0.250972	0.941788	2.500164
H	0.371214	0.022335	2.759675
O	-0.210272	-1.349424	-1.860440
H	0.695793	-1.396941	-1.493968
H	-0.591008	0.940795	1.999995
H	-0.793943	-1.619779	-1.124772
O	2.368050	-1.235258	-0.799415
H	2.893552	-1.038824	-1.580947
O	1.852965	1.210866	0.335405
H	1.331902	1.128449	1.168790
H	2.569263	1.822602	0.530711
O	-1.943921	-1.897531	0.281690
H	-2.779028	-2.135292	-0.132268
H	-2.044512	-0.955305	0.523308
O	-0.459717	1.342794	-1.376752
H	0.376317	1.488601	-0.903483
H	-0.396578	0.402370	-1.659991

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	0.962355
O1	H2	0.990735
H4	O11	0.979557
O5	H6	0.962911
O5	H9	0.979337
O7	H8	0.978526
O7	H10	0.977226
O11	H12	0.962045
O13	H15	0.962002
O13	H14	0.986321
O16	H17	0.961923
O16	H18	0.977900
O19	H21	0.984179
O19	H20	0.971698

Solvation input


CPCM Dielectric	-0.06124899Eh
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	-534.01003999	Eh
Nuclear Repulsion	388.78329444	Eh
Electronic Energy	-922.79333442	Eh
One Electron Energy	-1510.61000173	Eh
Two Electron Energy	587.81666730	Eh
Potential Energy	-1064.67415686	Eh
Kinetic Energy	530.66411688	Eh
Virial Ratio	2.00630516

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.13268	-0.00882	-0.14150
y	0.89747	0.20979	1.10726
z	0.65080	0.35727	1.00807
μ [Debye]			3.82307

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01003999	Eh
Dispersion correction	-0.00732739	Eh
Final Single Point Energy	-533.95815344	Eh
CPCM Dielectric	-0.06124899	Eh
Nuclear Repulsion	388.78329444	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF8_orca
O	-1.916926	0.813814	0.814443
H	-1.450215	1.086706	-0.015970
H	-2.706597	1.361050	0.871406
H	2.248617	-0.365532	-0.363051
O	0.247628	0.946738	2.495554
H	0.371780	0.032983	2.771159
O	-0.210669	-1.347483	-1.862702
H	0.693048	-1.396056	-1.491262
H	-0.592912	0.935795	1.992694
H	-0.797885	-1.617834	-1.129935
O	2.364479	-1.236810	-0.795703
H	2.891923	-1.046511	-1.577397
O	1.853911	1.212093	0.333718
H	1.333221	1.128857	1.167087
H	2.570999	1.823309	0.527169
O	-1.943113	-1.903788	0.281316
H	-2.779228	-2.119728	-0.143162
H	-2.029744	-0.961816	0.526506
O	-0.461241	1.343608	-1.375188
H	0.374269	1.489438	-0.900877
H	-0.398042	0.403600	-1.659533

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	0.962441
O1	H2	0.990896
H4	O11	0.979662
O5	H6	0.962455
O5	H9	0.979538
O7	H8	0.978280
O7	H10	0.977169
O11	H12	0.962006
O13	H15	0.961885
O13	H14	0.986180
O16	H17	0.962237
O16	H18	0.977207
O19	H21	0.984104
O19	H20	0.971758

Solvation input


CPCM Dielectric	-0.06139230Eh
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	-534.01011553	Eh
Nuclear Repulsion	388.89726256	Eh
Electronic Energy	-922.90737809	Eh
One Electron Energy	-1510.82199209	Eh
Two Electron Energy	587.91461400	Eh
Potential Energy	-1064.67761410	Eh
Kinetic Energy	530.66749857	Eh
Virial Ratio	2.00629889

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.11562	-0.00961	-0.12523
y	0.91386	0.21068	1.12455
z	0.65920	0.35485	1.01405
μ [Debye]			3.86202

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01011553	Eh
Dispersion correction	-0.00733387	Eh
Final Single Point Energy	-533.95818085	Eh
CPCM Dielectric	-0.0613923	Eh
Nuclear Repulsion	388.89726256	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF8_orca
O	-1.912243	0.807719	0.817726
H	-1.453210	1.078811	-0.017707
H	-2.703412	1.352292	0.879329
H	2.245829	-0.367124	-0.360854
O	0.247811	0.953362	2.494145
H	0.370893	0.042071	2.777996
O	-0.212393	-1.343930	-1.865849
H	0.692036	-1.394403	-1.495978
H	-0.592190	0.940682	1.989870
H	-0.797746	-1.618080	-1.133059
O	2.359481	-1.239735	-0.791571
H	2.890519	-1.053896	-1.571867
O	1.854746	1.212047	0.332457
H	1.333843	1.131276	1.165983
H	2.572584	1.823148	0.523526
O	-1.942611	-1.907058	0.278435
H	-2.777991	-2.112785	-0.151981
H	-2.025249	-0.965460	0.525961
O	-0.462147	1.346018	-1.371970
H	0.374573	1.490800	-0.899517
H	-0.399782	0.406672	-1.658829

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	0.962446
O1	H2	0.991035
H4	O11	0.979737
O5	H6	0.962378
O5	H9	0.979824
O7	H8	0.978440
O7	H10	0.977127
O11	H12	0.961977
O13	H15	0.961896
O13	H14	0.986220
O16	H17	0.961999
O16	H18	0.977090
O19	H21	0.984149
O19	H20	0.971738

Solvation input


CPCM Dielectric	-0.06138315Eh
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	-534.01019254	Eh
Nuclear Repulsion	389.01632030	Eh
Electronic Energy	-923.02651285	Eh
One Electron Energy	-1511.06064004	Eh
Two Electron Energy	588.03412720	Eh
Potential Energy	-1064.67966578	Eh
Kinetic Energy	530.66947323	Eh
Virial Ratio	2.00629529

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.11203	-0.01028	-0.12231
y	0.91323	0.21119	1.12442
z	0.65434	0.35340	1.00775
μ [Debye]			3.85050

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01019254	Eh
Dispersion correction	-0.00733752	Eh
Final Single Point Energy	-533.95819395	Eh
CPCM Dielectric	-0.06138315	Eh
Nuclear Repulsion	389.0163203	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF8_orca
O	-1.912243	0.807719	0.817726
H	-1.453210	1.078811	-0.017707
H	-2.703412	1.352292	0.879329
H	2.245829	-0.367124	-0.360854
O	0.247811	0.953362	2.494145
H	0.370893	0.042071	2.777996
O	-0.212393	-1.343930	-1.865849
H	0.692036	-1.394403	-1.495978
H	-0.592190	0.940682	1.989870
H	-0.797746	-1.618080	-1.133059
O	2.359481	-1.239735	-0.791571
H	2.890519	-1.053896	-1.571867
O	1.854746	1.212047	0.332457
H	1.333843	1.131276	1.165983
H	2.572584	1.823148	0.523526
O	-1.942611	-1.907058	0.278435
H	-2.777991	-2.112785	-0.151981
H	-2.025249	-0.965460	0.525961
O	-0.462147	1.346018	-1.371970
H	0.374573	1.490800	-0.899517
H	-0.399782	0.406672	-1.658829

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	0.962446
O1	H2	0.991035
H4	O11	0.979737
O5	H6	0.962378
O5	H9	0.979824
O7	H8	0.978440
O7	H10	0.977127
O11	H12	0.961977
O13	H15	0.961896
O13	H14	0.986220
O16	H17	0.961999
O16	H18	0.977090
O19	H21	0.984149
O19	H20	0.971738

Solvation input


CPCM Dielectric	-0.06138414Eh
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	-534.01019126	Eh
Nuclear Repulsion	389.01632030	Eh
Electronic Energy	-923.02651157	Eh
One Electron Energy	-1511.06067859	Eh
Two Electron Energy	588.03416702	Eh
Potential Energy	-1064.67969578	Eh
Kinetic Energy	530.66950452	Eh
Virial Ratio	2.00629523

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.11203	-0.01031	-0.12234
y	0.91323	0.21124	1.12447
z	0.65434	0.35339	1.00773
μ [Debye]			3.85057

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01019126	Eh
Dispersion correction	-0.00733752	Eh
Final Single Point Energy	-533.95819267	Eh
CPCM Dielectric	-0.06138414	Eh
Nuclear Repulsion	389.0163203	Eh

Report data

This HTML file

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

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