/7H2O/7H2O-solo/water CONF2

Title:	/7H2O/7H2O-solo/water CONF2_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496059
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 )

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF2_orca
O	-2.382873	-1.668235	-0.277825
H	-1.499218	-1.836522	0.118754
H	-2.492399	-2.367661	-0.930137
H	2.551280	1.881327	-0.079825
O	-1.210067	1.975144	0.643995
H	-1.245713	1.487855	-0.216300
O	-1.301230	0.514025	-1.628589
H	-1.769793	-0.245395	-1.225823
H	-2.050469	1.767705	1.067043
H	-0.380541	0.201096	-1.702832
O	2.689684	0.972540	0.220253
H	2.022829	0.853779	0.931050
O	0.167671	-1.977868	0.669241
H	0.601141	-1.680904	-0.149239
H	0.272412	-1.209381	1.258694
O	1.293436	-0.555427	-1.527814
H	1.871910	0.008261	-0.966336
H	1.841386	-0.855432	-2.258657
O	0.606298	0.492367	1.936686
H	-0.082991	1.061622	1.511767
H	0.611839	0.731508	2.868574

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	0.962654
O1	H2	0.983078
H4	O11	0.967004
O5	H9	0.963471
O5	H6	0.989358
O7	H10	0.975246
O7	H8	0.979025
O11	H12	0.981851
O13	H14	0.972622
O13	H15	0.974165
O16	H17	0.983684
O16	H18	0.961449
O19	H21	0.962099
O19	H20	0.989811

Solvation input


CPCM Dielectric	-0.05873224Eh
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	-534.01051007	Eh
Nuclear Repulsion	393.41928830	Eh
Electronic Energy	-927.42979837	Eh
One Electron Energy	-1519.82274395	Eh
Two Electron Energy	592.39294558	Eh
Potential Energy	-1064.67067712	Eh
Kinetic Energy	530.66016705	Eh
Virial Ratio	2.00631354

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.43769	0.23429	0.67198
y	0.24369	0.11934	0.36302
z	0.12888	0.12335	0.25223
μ [Debye]			2.04446

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01051007	Eh
Dispersion correction	-0.0075454	Eh
Final Single Point Energy	-533.95838712	Eh
CPCM Dielectric	-0.05873224	Eh
Nuclear Repulsion	393.4192883	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF2_orca
O	-2.382332	-1.667646	-0.277222
H	-1.498167	-1.837813	0.117988
H	-2.490665	-2.364122	-0.931853
H	2.552050	1.879991	-0.076786
O	-1.209119	1.972917	0.643551
H	-1.249573	1.486511	-0.215996
O	-1.301352	0.513526	-1.627765
H	-1.770803	-0.246327	-1.226448
H	-2.049828	1.773211	1.067840
H	-0.381384	0.198735	-1.703988
O	2.688132	0.974324	0.220989
H	2.023324	0.853775	0.932226
O	0.167656	-1.978442	0.669456
H	0.602048	-1.682350	-0.149327
H	0.273075	-1.209295	1.258397
O	1.292766	-0.556639	-1.529505
H	1.869140	0.011434	-0.968170
H	1.842735	-0.858092	-2.258642
O	0.607015	0.493075	1.936806
H	-0.083403	1.061713	1.512212
H	0.613276	0.731917	2.868922

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	0.961955
O1	H2	0.983308
H4	O11	0.963027
O5	H9	0.962650
O5	H6	0.988458
O7	H10	0.975318
O7	H8	0.979192
O11	H12	0.980999
O13	H14	0.973022
O13	H15	0.974449
O16	H17	0.984891
O16	H18	0.961759
O19	H21	0.962250
O19	H20	0.990104

Solvation input


CPCM Dielectric	-0.05860859Eh
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	-534.01049589	Eh
Nuclear Repulsion	393.46698282	Eh
Electronic Energy	-927.47747871	Eh
One Electron Energy	-1519.92276356	Eh
Two Electron Energy	592.44528485	Eh
Potential Energy	-1064.67985165	Eh
Kinetic Energy	530.66935575	Eh
Virial Ratio	2.00629609

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.43806	0.23269	0.67076
y	0.24726	0.11978	0.36704
z	0.12798	0.12314	0.25112
μ [Debye]			2.04563

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01049589	Eh
Dispersion correction	-0.00754443	Eh
Final Single Point Energy	-533.95838662	Eh
CPCM Dielectric	-0.05860859	Eh
Nuclear Repulsion	393.46698282	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF2_orca
O	-2.381617	-1.667242	-0.277765
H	-1.497584	-1.835738	0.119117
H	-2.485749	-2.363488	-0.933035
H	2.554899	1.879589	-0.076331
O	-1.209151	1.972589	0.644102
H	-1.244726	1.485572	-0.214978
O	-1.303867	0.512990	-1.627967
H	-1.771721	-0.246744	-1.224257
H	-2.050554	1.773180	1.066272
H	-0.383473	0.199168	-1.704252
O	2.685642	0.974917	0.222320
H	2.020178	0.855382	0.932387
O	0.168071	-1.979261	0.668594
H	0.601886	-1.682297	-0.150374
H	0.273286	-1.210053	1.257747
O	1.291137	-0.554951	-1.531756
H	1.870425	0.007023	-0.966627
H	1.841244	-0.859684	-2.259621
O	0.605854	0.493330	1.937222
H	-0.083466	1.063892	1.512539
H	0.613875	0.732231	2.869347

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	0.961759
O1	H2	0.983575
H4	O11	0.961622
O5	H9	0.962263
O5	H6	0.988165
O7	H10	0.975412
O7	H8	0.979319
O11	H12	0.980472
O13	H14	0.973186
O13	H15	0.974604
O16	H17	0.985272
O16	H18	0.961908
O19	H21	0.962286
O19	H20	0.990484

Solvation input


CPCM Dielectric	-0.05859204Eh
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	-534.01049691	Eh
Nuclear Repulsion	393.49488009	Eh
Electronic Energy	-927.50537700	Eh
One Electron Energy	-1519.97133051	Eh
Two Electron Energy	592.46595351	Eh
Potential Energy	-1064.68067654	Eh
Kinetic Energy	530.67017963	Eh
Virial Ratio	2.00629453

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.45478	0.23133	0.68611
y	0.24412	0.11945	0.36357
z	0.13187	0.12403	0.25591
μ [Debye]			2.07810

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01049691	Eh
Dispersion correction	-0.00754607	Eh
Final Single Point Energy	-533.95838361	Eh
CPCM Dielectric	-0.05859204	Eh
Nuclear Repulsion	393.49488009	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF2_orca
O	-2.380352	-1.666106	-0.277782
H	-1.496081	-1.836679	0.117756
H	-2.486607	-2.362140	-0.933079
H	2.554691	1.880179	-0.075316
O	-1.207749	1.972133	0.643557
H	-1.247287	1.485215	-0.215403
O	-1.303378	0.512415	-1.628351
H	-1.772122	-0.247111	-1.225106
H	-2.048868	1.776273	1.068178
H	-0.383235	0.197778	-1.704001
O	2.684993	0.974664	0.222068
H	2.020511	0.853700	0.932907
O	0.168237	-1.979623	0.669314
H	0.602677	-1.683564	-0.149603
H	0.273328	-1.209902	1.257756
O	1.291643	-0.557823	-1.530484
H	1.867311	0.011877	-0.969590
H	1.841896	-0.859578	-2.259413
O	0.606190	0.493682	1.937473
H	-0.084584	1.062256	1.512277
H	0.613375	0.732757	2.869529

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	0.961856
O1	H2	0.983606
H4	O11	0.961963
O5	H9	0.962364
O5	H6	0.988162
O7	H10	0.975388
O7	H8	0.979391
O11	H12	0.980541
O13	H14	0.973146
O13	H15	0.974566
O16	H17	0.985167
O16	H18	0.961859
O19	H21	0.962256
O19	H20	0.990574

Solvation input


CPCM Dielectric	-0.05858824Eh
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	-534.01048990	Eh
Nuclear Repulsion	393.53330798	Eh
Electronic Energy	-927.54379788	Eh
One Electron Energy	-1520.05508273	Eh
Two Electron Energy	592.51128485	Eh
Potential Energy	-1064.67969047	Eh
Kinetic Energy	530.66920056	Eh
Virial Ratio	2.00629637

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.44601	0.22932	0.67533
y	0.25169	0.12007	0.37176
z	0.12927	0.12371	0.25298
μ [Debye]			2.06226

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.0104899	Eh
Dispersion correction	-0.00754642	Eh
Final Single Point Energy	-533.9583617	Eh
CPCM Dielectric	-0.05858824	Eh
Nuclear Repulsion	393.53330798	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF2_orca
O	-2.380248	-1.666565	-0.277468
H	-1.496069	-1.836711	0.118263
H	-2.485675	-2.361629	-0.934158
H	2.552774	1.879886	-0.077077
O	-1.207208	1.972090	0.643849
H	-1.250147	1.486113	-0.215596
O	-1.303378	0.512738	-1.627416
H	-1.771797	-0.247966	-1.225828
H	-2.048338	1.777562	1.069499
H	-0.383682	0.197839	-1.706153
O	2.685429	0.974413	0.221994
H	2.020493	0.853741	0.932913
O	0.168411	-1.979063	0.668790
H	0.602402	-1.682104	-0.149941
H	0.274194	-1.210402	1.258302
O	1.291359	-0.555526	-1.531231
H	1.869064	0.008790	-0.967482
H	1.842261	-0.860828	-2.258104
O	0.605726	0.493160	1.937467
H	-0.084294	1.062637	1.512570
H	0.613312	0.732230	2.869492

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	0.962014
O1	H2	0.983527
H4	O11	0.962768
O5	H9	0.962558
O5	H6	0.988263
O7	H10	0.975296
O7	H8	0.979469
O11	H12	0.980871
O13	H14	0.973064
O13	H15	0.974451
O16	H17	0.984890
O16	H18	0.961793
O19	H21	0.962228
O19	H20	0.990439

Solvation input


CPCM Dielectric	-0.05854766Eh
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	-534.01050832	Eh
Nuclear Repulsion	393.54888802	Eh
Electronic Energy	-927.55939634	Eh
One Electron Energy	-1520.09194870	Eh
Two Electron Energy	592.53255236	Eh
Potential Energy	-1064.67851498	Eh
Kinetic Energy	530.66800665	Eh
Virial Ratio	2.00629867

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.44474	0.22906	0.67380
y	0.24693	0.11975	0.36668
z	0.12879	0.12359	0.25239
μ [Debye]			2.05267

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01050832	Eh
Dispersion correction	-0.00754599	Eh
Final Single Point Energy	-533.95837174	Eh
CPCM Dielectric	-0.05854766	Eh
Nuclear Repulsion	393.54888802	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF2_orca
O	-2.380248	-1.666565	-0.277468
H	-1.496069	-1.836711	0.118263
H	-2.485675	-2.361629	-0.934158
H	2.552774	1.879886	-0.077077
O	-1.207208	1.972090	0.643849
H	-1.250147	1.486113	-0.215596
O	-1.303378	0.512738	-1.627416
H	-1.771797	-0.247966	-1.225828
H	-2.048338	1.777562	1.069499
H	-0.383682	0.197839	-1.706153
O	2.685429	0.974413	0.221994
H	2.020493	0.853741	0.932913
O	0.168411	-1.979063	0.668790
H	0.602402	-1.682104	-0.149941
H	0.274194	-1.210402	1.258302
O	1.291359	-0.555526	-1.531231
H	1.869064	0.008790	-0.967482
H	1.842261	-0.860828	-2.258104
O	0.605726	0.493160	1.937467
H	-0.084294	1.062637	1.512570
H	0.613312	0.732230	2.869492

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	0.962014
O1	H2	0.983527
H4	O11	0.962768
O5	H9	0.962558
O5	H6	0.988263
O7	H10	0.975296
O7	H8	0.979469
O11	H12	0.980871
O13	H14	0.973064
O13	H15	0.974451
O16	H17	0.984890
O16	H18	0.961793
O19	H21	0.962228
O19	H20	0.990439

Solvation input


CPCM Dielectric	-0.05855142Eh
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	-534.01053412	Eh
Nuclear Repulsion	393.54888802	Eh
Electronic Energy	-927.55942213	Eh
One Electron Energy	-1520.09184326	Eh
Two Electron Energy	592.53242113	Eh
Potential Energy	-1064.67870260	Eh
Kinetic Energy	530.66816849	Eh
Virial Ratio	2.00629841

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.44474	0.22895	0.67369
y	0.24693	0.11989	0.36682
z	0.12879	0.12373	0.25252
μ [Debye]			2.05271

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01053412	Eh
Dispersion correction	-0.00754599	Eh
Final Single Point Energy	-533.95839753	Eh
CPCM Dielectric	-0.05855142	Eh
Nuclear Repulsion	393.54888802	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

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances