/7H2O/7H2O-solo/water CONF19

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF19_orca
O	1.053393	0.102793	1.969366
H	0.241537	0.582615	1.731071
H	0.780427	-0.837398	1.936868
H	1.887300	0.104890	0.424958
O	-0.597251	2.447864	-1.414325
H	-0.946112	2.105079	-0.567046
O	-1.469938	-1.292296	-0.294807
H	-0.897333	-0.966340	-1.038165
H	0.308375	2.705174	-1.203452
H	-2.253648	-1.672578	-0.703917
O	2.322058	0.050425	-0.456148
H	2.576883	0.955752	-0.656069
O	0.142655	-0.200110	-2.112427
H	-0.184142	0.716728	-2.032388
H	0.961169	-0.183041	-1.567804
O	0.200804	-2.516195	1.521802
H	0.946496	-2.829933	0.999140
H	-0.437992	-2.190944	0.856806
O	-1.399831	1.174491	0.916085
H	-1.584153	0.292086	0.529369
H	-2.184984	1.405484	1.423705

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	0.972689
O1	H3	0.979554
H4	O11	0.984037
O5	H6	0.978308
O5	H9	0.964798
O7	H8	0.993330
O7	H10	0.962386
O11	H12	0.961520
O13	H15	0.983296
O13	H14	0.976624
O16	H17	0.963153
O16	H18	0.977787
O19	H21	0.963069
O19	H20	0.980899

Solvation input


CPCM Dielectric	-0.06532690Eh
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	-534.00999710	Eh
Nuclear Repulsion	394.39468446	Eh
Electronic Energy	-928.40468156	Eh
One Electron Energy	-1521.21023699	Eh
Two Electron Energy	592.80555543	Eh
Potential Energy	-1064.65819243	Eh
Kinetic Energy	530.64819534	Eh
Virial Ratio	2.00633527

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.07371	-0.29403	-1.36774
y	0.54406	-0.01647	0.52758
z	-0.10489	0.06947	-0.03542
μ [Debye]			3.72729

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.0099971	Eh
Dispersion correction	-0.00770095	Eh
Final Single Point Energy	-533.95825987	Eh
CPCM Dielectric	-0.0653269	Eh
Nuclear Repulsion	394.39468446	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF19_orca
O	1.053659	0.104889	1.967718
H	0.238823	0.580203	1.733046
H	0.786578	-0.836247	1.932985
H	1.894613	0.095405	0.427508
O	-0.599783	2.444749	-1.414104
H	-0.946685	2.100690	-0.567597
O	-1.471354	-1.291298	-0.295128
H	-0.901567	-0.961779	-1.038919
H	0.304092	2.702548	-1.205510
H	-2.256402	-1.669633	-0.703263
O	2.325197	0.052599	-0.456479
H	2.568211	0.963073	-0.650975
O	0.146399	-0.202593	-2.110496
H	-0.180650	0.714028	-2.032904
H	0.963755	-0.184146	-1.565107
O	0.199364	-2.514508	1.520273
H	0.944612	-2.826293	0.997194
H	-0.440555	-2.189469	0.855751
O	-1.396817	1.172994	0.917115
H	-1.585228	0.293144	0.526880
H	-2.180580	1.406185	1.424769

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	0.972086
O1	H3	0.978916
H4	O11	0.984209
O5	H6	0.977390
O5	H9	0.962789
O7	H8	0.993209
O7	H10	0.962295
O11	H12	0.962210
O13	H15	0.982782
O13	H14	0.976307
O16	H17	0.962401
O16	H18	0.978129
O19	H21	0.962484
O19	H20	0.980774

Solvation input


CPCM Dielectric	-0.06534387Eh
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	-534.01009528	Eh
Nuclear Repulsion	394.53580701	Eh
Electronic Energy	-928.54590229	Eh
One Electron Energy	-1521.48206524	Eh
Two Electron Energy	592.93616294	Eh
Potential Energy	-1064.67231260	Eh
Kinetic Energy	530.66221732	Eh
Virial Ratio	2.00630887

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.08566	-0.29573	-1.38139
y	0.54440	-0.01578	0.52862
z	-0.10316	0.06930	-0.03387
μ [Debye]			3.76051

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01009528	Eh
Dispersion correction	-0.00770594	Eh
Final Single Point Energy	-533.95832678	Eh
CPCM Dielectric	-0.06534387	Eh
Nuclear Repulsion	394.53580701	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF19_orca
O	1.055311	0.103469	1.968453
H	0.242927	0.581943	1.732244
H	0.784170	-0.835825	1.933935
H	1.888346	0.100687	0.426064
O	-0.604030	2.440452	-1.414533
H	-0.949461	2.095964	-0.568287
O	-1.474536	-1.287704	-0.295888
H	-0.898015	-0.964945	-1.037381
H	0.298641	2.699688	-1.208073
H	-2.259169	-1.663769	-0.706801
O	2.328762	0.054021	-0.452614
H	2.567043	0.965494	-0.650025
O	0.150755	-0.205860	-2.108711
H	-0.178133	0.709856	-2.032220
H	0.968184	-0.185208	-1.563825
O	0.196716	-2.514071	1.516405
H	0.941716	-2.823401	0.992308
H	-0.443660	-2.186776	0.852995
O	-1.392722	1.172067	0.919509
H	-1.582126	0.291562	0.531469
H	-2.175069	1.406892	1.427893

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	0.971957
O1	H3	0.978255
H4	O11	0.983981
O5	H6	0.976794
O5	H9	0.961584
O7	H8	0.993157
O7	H10	0.962249
O11	H12	0.962565
O13	H15	0.982607
O13	H14	0.975989
O16	H17	0.961971
O16	H18	0.978425
O19	H21	0.962114
O19	H20	0.980682

Solvation input


CPCM Dielectric	-0.06550117Eh
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	-534.01012637	Eh
Nuclear Repulsion	394.65735565	Eh
Electronic Energy	-928.66748201	Eh
One Electron Energy	-1521.70432903	Eh
Two Electron Energy	593.03684702	Eh
Potential Energy	-1064.67813383	Eh
Kinetic Energy	530.66800747	Eh
Virial Ratio	2.00629795

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.09465	-0.29780	-1.39245
y	0.55553	-0.01644	0.53909
z	-0.11233	0.06956	-0.04277
μ [Debye]			3.79688

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01012637	Eh
Dispersion correction	-0.0077129	Eh
Final Single Point Energy	-533.95833461	Eh
CPCM Dielectric	-0.06550117	Eh
Nuclear Repulsion	394.65735565	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF19_orca
O	1.055311	0.103469	1.968453
H	0.242927	0.581943	1.732244
H	0.784170	-0.835825	1.933935
H	1.888346	0.100687	0.426064
O	-0.604030	2.440452	-1.414533
H	-0.949461	2.095964	-0.568287
O	-1.474536	-1.287704	-0.295888
H	-0.898015	-0.964945	-1.037381
H	0.298641	2.699688	-1.208073
H	-2.259169	-1.663769	-0.706801
O	2.328762	0.054021	-0.452614
H	2.567043	0.965494	-0.650025
O	0.150755	-0.205860	-2.108711
H	-0.178133	0.709856	-2.032220
H	0.968184	-0.185208	-1.563825
O	0.196716	-2.514071	1.516405
H	0.941716	-2.823401	0.992308
H	-0.443660	-2.186776	0.852995
O	-1.392722	1.172067	0.919509
H	-1.582126	0.291562	0.531469
H	-2.175069	1.406892	1.427893

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	0.971957
O1	H3	0.978255
H4	O11	0.983981
O5	H6	0.976794
O5	H9	0.961584
O7	H8	0.993157
O7	H10	0.962249
O11	H12	0.962565
O13	H15	0.982607
O13	H14	0.975989
O16	H17	0.961971
O16	H18	0.978425
O19	H21	0.962114
O19	H20	0.980682

Solvation input


CPCM Dielectric	-0.06550249Eh
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	-534.01011235	Eh
Nuclear Repulsion	394.65735565	Eh
Electronic Energy	-928.66746800	Eh
One Electron Energy	-1521.70352720	Eh
Two Electron Energy	593.03605920	Eh
Potential Energy	-1064.67717894	Eh
Kinetic Energy	530.66706659	Eh
Virial Ratio	2.00629970

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.09465	-0.29781	-1.39246
y	0.55553	-0.01637	0.53916
z	-0.11233	0.06973	-0.04260
μ [Debye]			3.79695

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01011235	Eh
Dispersion correction	-0.0077129	Eh
Final Single Point Energy	-533.95832059	Eh
CPCM Dielectric	-0.06550249	Eh
Nuclear Repulsion	394.65735565	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-solo/water CONF19_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496057
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