/7H2O/7H2O-solo/water CONF139

Title:	/7H2O/7H2O-solo/water CONF139_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496033
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 )
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 CONF139_orca
O	0.136480	0.520476	-1.991787
H	-0.191432	-0.387642	-1.767996
H	-0.106009	0.673009	-2.910597
H	1.874428	0.450994	-1.491846
O	0.197170	-1.829710	1.334852
H	0.646381	-0.953540	1.402786
O	-0.679524	1.954613	0.255188
H	-0.471977	1.547205	-0.606459
H	-0.605656	-1.734454	1.854683
H	-1.430700	1.429765	0.594058
O	2.746410	0.414458	-1.052199
H	3.089061	1.310009	-1.132105
O	-0.644636	-1.921150	-1.238395
H	-0.010778	-2.500945	-1.671348
H	-0.359766	-1.910478	-0.293484
O	1.408306	0.589927	1.427862
H	1.982078	0.503346	0.642302
H	0.660229	1.135970	1.098999
O	-2.749962	0.377839	1.256328
H	-3.355442	0.985118	1.692700
H	-2.294712	-0.058364	1.985686

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	0.962434
O1	H2	0.991104
H4	O11	0.977229
O5	H6	0.986955
O5	H9	0.961159
O7	H10	0.977018
O7	H8	0.975445
O11	H12	0.962188
O13	H15	0.986976
O13	H14	0.961970
O16	H17	0.976635
O16	H18	0.982819
O19	H20	0.962192
O19	H21	0.964100

Solvation input


CPCM Dielectric	-0.07444876Eh
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	-534.00346688	Eh
Nuclear Repulsion	386.54743558	Eh
Electronic Energy	-920.55090246	Eh
One Electron Energy	-1506.33431411	Eh
Two Electron Energy	585.78341165	Eh
Potential Energy	-1064.68859501	Eh
Kinetic Energy	530.68512813	Eh
Virial Ratio	2.00625293

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.16762	-0.35727	-1.52490
y	0.23064	-0.13461	0.09603
z	-0.48803	-0.10712	-0.59515
μ [Debye]			4.16788

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00346688	Eh
Dispersion correction	-0.00723965	Eh
Final Single Point Energy	-533.95597287	Eh
CPCM Dielectric	-0.07444876	Eh
Nuclear Repulsion	386.54743558	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF139_orca
O	0.139005	0.520982	-1.993467
H	-0.189732	-0.385818	-1.767970
H	-0.104559	0.672664	-2.911854
H	1.872970	0.451312	-1.492773
O	0.194461	-1.827025	1.335190
H	0.642092	-0.949608	1.403977
O	-0.680289	1.953126	0.257039
H	-0.469047	1.550281	-0.605992
H	-0.606564	-1.734731	1.859465
H	-1.433189	1.427257	0.589972
O	2.744605	0.414521	-1.051985
H	3.088806	1.309042	-1.134502
O	-0.643309	-1.916537	-1.235235
H	-0.021360	-2.505247	-1.674692
H	-0.350982	-1.911352	-0.292749
O	1.409799	0.588114	1.428033
H	1.985278	0.504044	0.643434
H	0.666321	1.139892	1.100010
O	-2.751403	0.376890	1.256207
H	-3.355817	0.983409	1.695861
H	-2.297138	-0.064769	1.981264

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	0.962167
O1	H2	0.990557
H4	O11	0.977443
O5	H6	0.987404
O5	H9	0.961781
O7	H10	0.976853
O7	H8	0.975566
O11	H12	0.962004
O13	H15	0.986794
O13	H14	0.962560
O16	H17	0.976647
O16	H18	0.982251
O19	H20	0.962537
O19	H21	0.962874

Solvation input


CPCM Dielectric	-0.07421346Eh
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	-534.00355656	Eh
Nuclear Repulsion	386.64399469	Eh
Electronic Energy	-920.64755124	Eh
One Electron Energy	-1506.55039652	Eh
Two Electron Energy	585.90284527	Eh
Potential Energy	-1064.69307733	Eh
Kinetic Energy	530.68952077	Eh
Virial Ratio	2.00624477

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.16419	-0.35652	-1.52070
y	0.22160	-0.13447	0.08713
z	-0.49784	-0.10448	-0.60233
μ [Debye]			4.16338

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00355656	Eh
Dispersion correction	-0.00723914	Eh
Final Single Point Energy	-533.95604719	Eh
CPCM Dielectric	-0.07421346	Eh
Nuclear Repulsion	386.64399469	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF139_orca
O	0.142565	0.521381	-1.996108
H	-0.186205	-0.385104	-1.770470
H	-0.100715	0.673275	-2.914361
H	1.870601	0.451813	-1.493735
O	0.192794	-1.823875	1.333568
H	0.644091	-0.947652	1.404354
O	-0.679863	1.953498	0.257030
H	-0.471392	1.547951	-0.605099
H	-0.604902	-1.731690	1.863678
H	-1.432038	1.429479	0.594431
O	2.742896	0.414458	-1.053491
H	3.087702	1.308527	-1.136877
O	-0.643201	-1.912828	-1.234265
H	-0.023754	-2.507689	-1.669086
H	-0.355183	-1.902904	-0.290221
O	1.414052	0.586964	1.428926
H	1.985459	0.501877	0.641291
H	0.667791	1.135095	1.102828
O	-2.753117	0.375361	1.254399
H	-3.357482	0.980320	1.696594
H	-2.300146	-0.071801	1.975864

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	0.962001
O1	H2	0.990312
H4	O11	0.977808
O5	H6	0.988153
O5	H9	0.962202
O7	H10	0.976833
O7	H8	0.975292
O11	H12	0.961875
O13	H15	0.987052
O13	H14	0.962623
O16	H17	0.976788
O16	H18	0.981679
O19	H20	0.962688
O19	H21	0.962106

Solvation input


CPCM Dielectric	-0.07423111Eh
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	-534.00352050	Eh
Nuclear Repulsion	386.69104398	Eh
Electronic Energy	-920.69456449	Eh
One Electron Energy	-1506.63954454	Eh
Two Electron Energy	585.94498006	Eh
Potential Energy	-1064.69239885	Eh
Kinetic Energy	530.68887835	Eh
Virial Ratio	2.00624592

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.17232	-0.35566	-1.52797
y	0.20940	-0.13501	0.07439
z	-0.48354	-0.10270	-0.58624
μ [Debye]			4.16414

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.0035205	Eh
Dispersion correction	-0.00724204	Eh
Final Single Point Energy	-533.95600809	Eh
CPCM Dielectric	-0.07423111	Eh
Nuclear Repulsion	386.69104398	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF139_orca
O	0.144384	0.521852	-1.996845
H	-0.186290	-0.383730	-1.769380
H	-0.098163	0.672746	-2.915532
H	1.869093	0.450908	-1.495058
O	0.194409	-1.823135	1.335665
H	0.644718	-0.946098	1.404744
O	-0.681479	1.952931	0.259069
H	-0.468178	1.551718	-0.603745
H	-0.605133	-1.729818	1.862388
H	-1.432863	1.424836	0.591720
O	2.741490	0.413833	-1.054409
H	3.086340	1.307877	-1.138288
O	-0.645066	-1.910351	-1.230220
H	-0.027456	-2.503159	-1.669817
H	-0.353755	-1.902990	-0.286774
O	1.415869	0.585122	1.428512
H	1.987888	0.500760	0.641010
H	0.671055	1.135208	1.102989
O	-2.756259	0.371470	1.253498
H	-3.359332	0.978826	1.693849
H	-2.301315	-0.072343	1.975886

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	0.962073
O1	H2	0.990537
H4	O11	0.978071
O5	H6	0.988304
O5	H9	0.961984
O7	H10	0.976790
O7	H8	0.975150
O11	H12	0.961911
O13	H15	0.987424
O13	H14	0.962346
O16	H17	0.976976
O16	H18	0.981482
O19	H20	0.962542
O19	H21	0.962179

Solvation input


CPCM Dielectric	-0.07425422Eh
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	-534.00355898	Eh
Nuclear Repulsion	386.70723394	Eh
Electronic Energy	-920.71079292	Eh
One Electron Energy	-1506.66717548	Eh
Two Electron Energy	585.95638255	Eh
Potential Energy	-1064.69182404	Eh
Kinetic Energy	530.68826506	Eh
Virial Ratio	2.00624716

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.16538	-0.35433	-1.51970
y	0.21749	-0.13307	0.08442
z	-0.49655	-0.10182	-0.59836
μ [Debye]			4.15696

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00355898	Eh
Dispersion correction	-0.00724366	Eh
Final Single Point Energy	-533.95604774	Eh
CPCM Dielectric	-0.07425422	Eh
Nuclear Repulsion	386.70723394	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF139_orca
O	0.146676	0.522645	-1.998063
H	-0.183898	-0.383069	-1.770120
H	-0.095450	0.673184	-2.917044
H	1.867820	0.450975	-1.496419
O	0.195982	-1.821650	1.336233
H	0.646422	-0.944850	1.405886
O	-0.680493	1.952534	0.260036
H	-0.469619	1.551226	-0.603022
H	-0.601426	-1.730128	1.866034
H	-1.433438	1.427050	0.592870
O	2.740058	0.413085	-1.055031
H	3.086212	1.306671	-1.139479
O	-0.647278	-1.906052	-1.226459
H	-0.034801	-2.502187	-1.668594
H	-0.352932	-1.901616	-0.283724
O	1.417994	0.582997	1.427476
H	1.991179	0.500575	0.640419
H	0.675622	1.137084	1.103390
O	-2.758097	0.372481	1.250270
H	-3.363208	0.975227	1.693735
H	-2.307363	-0.079713	1.970889

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	0.962192
O1	H2	0.990735
H4	O11	0.978293
O5	H6	0.988193
O5	H9	0.961730
O7	H10	0.976646
O7	H8	0.974877
O11	H12	0.962003
O13	H15	0.987628
O13	H14	0.962283
O16	H17	0.977135
O16	H18	0.981407
O19	H20	0.962353
O19	H21	0.962773

Solvation input


CPCM Dielectric	-0.07410982Eh
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	-534.00357302	Eh
Nuclear Repulsion	386.77547302	Eh
Electronic Energy	-920.77904603	Eh
One Electron Energy	-1506.82320180	Eh
Two Electron Energy	586.04415577	Eh
Potential Energy	-1064.69268285	Eh
Kinetic Energy	530.68910983	Eh
Virial Ratio	2.00624558

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.16910	-0.35465	-1.52375
y	0.20672	-0.13266	0.07405
z	-0.49451	-0.10052	-0.59502
μ [Debye]			4.16216

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00357302	Eh
Dispersion correction	-0.00724256	Eh
Final Single Point Energy	-533.95604286	Eh
CPCM Dielectric	-0.07410982	Eh
Nuclear Repulsion	386.77547302	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF139_orca
O	0.147677	0.523173	-1.998122
H	-0.185971	-0.381148	-1.769095
H	-0.094470	0.673678	-2.917096
H	1.868059	0.450454	-1.496227
O	0.196971	-1.821116	1.335729
H	0.649916	-0.945645	1.406274
O	-0.681185	1.951678	0.261525
H	-0.467947	1.552645	-0.602066
H	-0.598429	-1.729299	1.868562
H	-1.434231	1.424424	0.591296
O	2.740684	0.412740	-1.055505
H	3.086527	1.306428	-1.140009
O	-0.648390	-1.904056	-1.226268
H	-0.035872	-2.502463	-1.665257
H	-0.355519	-1.897723	-0.283178
O	1.420091	0.583626	1.427119
H	1.990195	0.499446	0.638010
H	0.674579	1.134231	1.104207
O	-2.761043	0.369975	1.248279
H	-3.363276	0.975406	1.692098
H	-2.308398	-0.079982	1.969011

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	0.962185
O1	H2	0.990743
H4	O11	0.978332
O5	H6	0.988223
O5	H9	0.961771
O7	H10	0.976639
O7	H8	0.974929
O11	H12	0.961991
O13	H15	0.987538
O13	H14	0.962279
O16	H17	0.977138
O16	H18	0.981441
O19	H20	0.962396
O19	H21	0.962706

Solvation input


CPCM Dielectric	-0.07415450Eh
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	-534.00357638	Eh
Nuclear Repulsion	386.76976448	Eh
Electronic Energy	-920.77334086	Eh
One Electron Energy	-1506.80207669	Eh
Two Electron Energy	586.02873583	Eh
Potential Energy	-1064.69175001	Eh
Kinetic Energy	530.68817363	Eh
Virial Ratio	2.00624737

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.16901	-0.35455	-1.52356
y	0.20677	-0.13225	0.07451
z	-0.49025	-0.10060	-0.59084
μ [Debye]			4.15790

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00357638	Eh
Dispersion correction	-0.00724416	Eh
Final Single Point Energy	-533.95604836	Eh
CPCM Dielectric	-0.0741545	Eh
Nuclear Repulsion	386.76976448	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF139_orca
O	0.147677	0.523173	-1.998122
H	-0.185971	-0.381148	-1.769095
H	-0.094470	0.673678	-2.917096
H	1.868059	0.450454	-1.496227
O	0.196971	-1.821116	1.335729
H	0.649916	-0.945645	1.406274
O	-0.681185	1.951678	0.261525
H	-0.467947	1.552645	-0.602066
H	-0.598429	-1.729299	1.868562
H	-1.434231	1.424424	0.591296
O	2.740684	0.412740	-1.055505
H	3.086527	1.306428	-1.140009
O	-0.648390	-1.904056	-1.226268
H	-0.035872	-2.502463	-1.665257
H	-0.355519	-1.897723	-0.283178
O	1.420091	0.583626	1.427119
H	1.990195	0.499446	0.638010
H	0.674579	1.134231	1.104207
O	-2.761043	0.369975	1.248279
H	-3.363276	0.975406	1.692098
H	-2.308398	-0.079982	1.969011

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	0.962185
O1	H2	0.990743
H4	O11	0.978332
O5	H6	0.988223
O5	H9	0.961771
O7	H10	0.976639
O7	H8	0.974929
O11	H12	0.961991
O13	H15	0.987538
O13	H14	0.962279
O16	H17	0.977138
O16	H18	0.981441
O19	H20	0.962396
O19	H21	0.962706

Solvation input


CPCM Dielectric	-0.07415162Eh
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	-534.00360740	Eh
Nuclear Repulsion	386.76976448	Eh
Electronic Energy	-920.77337188	Eh
One Electron Energy	-1506.80215542	Eh
Two Electron Energy	586.02878353	Eh
Potential Energy	-1064.69199824	Eh
Kinetic Energy	530.68839084	Eh
Virial Ratio	2.00624701

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.16901	-0.35440	-1.52341
y	0.20677	-0.13207	0.07470
z	-0.49025	-0.10077	-0.59102
μ [Debye]			4.15773

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.0036074	Eh
Dispersion correction	-0.00724416	Eh
Final Single Point Energy	-533.95607939	Eh
CPCM Dielectric	-0.07415162	Eh
Nuclear Repulsion	386.76976448	Eh

Report data

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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

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances