/7H2O/7H2O-solo/water CONF119

Title:	/7H2O/7H2O-solo/water CONF119_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496015
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 CONF119_orca
O	0.830670	0.813544	1.603820
H	0.931677	-0.173235	1.650740
H	1.297138	1.160577	2.371252
H	1.553523	1.278188	0.073116
O	-1.737066	1.704057	1.297499
H	-2.273600	1.246545	1.952057
O	-2.424188	0.562827	-1.076039
H	-2.188195	0.987960	-0.220834
H	-0.826038	1.376297	1.452052
H	-2.726542	-0.315078	-0.823980
O	1.857381	1.469927	-0.839472
H	1.509515	2.346757	-1.029133
O	0.013723	-0.181521	-2.095670
H	-0.851503	0.153821	-1.776577
H	0.682131	0.400894	-1.680734
O	1.129238	-1.830383	1.619073
H	0.705709	-2.096319	0.764707
H	2.071611	-1.950194	1.464459
O	-0.013352	-2.476080	-0.716197
H	0.576241	-3.089351	-1.163308
H	0.034887	-1.641803	-1.247306

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	0.962796
O1	H2	0.993044
H4	O11	0.980770
O5	H9	0.980452
O5	H6	0.962098
O7	H8	0.983771
O7	H10	0.962117
O11	H12	0.962192
O13	H14	0.981270
O13	H15	0.978851
O16	H18	0.962459
O16	H17	0.989970
O19	H20	0.961056
O19	H21	0.990163

Solvation input


CPCM Dielectric	-0.06771166Eh
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	-534.00679340	Eh
Nuclear Repulsion	382.21906683	Eh
Electronic Energy	-916.22586023	Eh
One Electron Energy	-1497.57211201	Eh
Two Electron Energy	581.34625179	Eh
Potential Energy	-1064.70651355	Eh
Kinetic Energy	530.69972015	Eh
Virial Ratio	2.00623153

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.98530	0.09572	1.08103
y	-0.36597	0.06767	-0.29831
z	1.83159	0.36589	2.19749
μ [Debye]			6.27086

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.0067934	Eh
Dispersion correction	-0.00691267	Eh
Final Single Point Energy	-533.95827141	Eh
CPCM Dielectric	-0.06771166	Eh
Nuclear Repulsion	382.21906683	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF119_orca
O	0.830319	0.814818	1.604850
H	0.931109	-0.172175	1.651487
H	1.295942	1.162536	2.372379
H	1.552958	1.274105	0.072124
O	-1.737524	1.703954	1.299490
H	-2.271761	1.241545	1.952266
O	-2.424099	0.564008	-1.073860
H	-2.187204	0.988071	-0.218192
H	-0.824795	1.380084	1.452453
H	-2.726865	-0.314653	-0.824606
O	1.856899	1.465505	-0.840318
H	1.511965	2.343706	-1.028294
O	0.012113	-0.182543	-2.098876
H	-0.852127	0.153663	-1.778600
H	0.681050	0.397705	-1.681308
O	1.126793	-1.827260	1.617633
H	0.707888	-2.093917	0.761661
H	2.069908	-1.950579	1.470354
O	-0.013239	-2.475610	-0.718280
H	0.583781	-3.084474	-1.163281
H	0.029850	-1.641043	-1.249558

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	0.962711
O1	H2	0.993221
H4	O11	0.980594
O5	H9	0.980492
O5	H6	0.961950
O7	H8	0.983929
O7	H10	0.962206
O11	H12	0.962056
O13	H14	0.981082
O13	H15	0.979044
O16	H18	0.962478
O16	H17	0.989583
O19	H20	0.961860
O19	H21	0.990260

Solvation input


CPCM Dielectric	-0.06777611Eh
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	-534.00669307	Eh
Nuclear Repulsion	382.26008642	Eh
Electronic Energy	-916.26677949	Eh
One Electron Energy	-1497.65143017	Eh
Two Electron Energy	581.38465068	Eh
Potential Energy	-1064.70497661	Eh
Kinetic Energy	530.69828354	Eh
Virial Ratio	2.00623407

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.99815	0.09778	1.09593
y	-0.36721	0.06705	-0.30017
z	1.83752	0.36683	2.20436
μ [Debye]			6.30364

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00669307	Eh
Dispersion correction	-0.00691426	Eh
Final Single Point Energy	-533.95816013	Eh
CPCM Dielectric	-0.06777611	Eh
Nuclear Repulsion	382.26008642	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF119_orca
O	0.829541	0.815469	1.607732
H	0.930548	-0.171873	1.654515
H	1.293892	1.165044	2.375075
H	1.552479	1.268176	0.072488
O	-1.736212	1.703219	1.300786
H	-2.272665	1.242950	1.953084
O	-2.423701	0.564467	-1.071344
H	-2.186181	0.989332	-0.215992
H	-0.825019	1.375051	1.453463
H	-2.726621	-0.314610	-0.823751
O	1.857307	1.458137	-0.839795
H	1.512661	2.336236	-1.028256
O	0.010890	-0.183764	-2.103893
H	-0.853103	0.152306	-1.783351
H	0.678618	0.397952	-1.685956
O	1.127556	-1.824130	1.617986
H	0.702955	-2.090027	0.764860
H	2.069877	-1.946426	1.466080
O	-0.010633	-2.471885	-0.719540
H	0.586741	-3.081278	-1.164646
H	0.034038	-1.636874	-1.250026

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	0.962621
O1	H2	0.993597
H4	O11	0.980442
O5	H9	0.980447
O5	H6	0.961833
O7	H8	0.984151
O7	H10	0.962205
O11	H12	0.961954
O13	H14	0.980905
O13	H15	0.979247
O16	H18	0.962289
O16	H17	0.989349
O19	H20	0.962463
O19	H21	0.990280

Solvation input


CPCM Dielectric	-0.06766736Eh
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	-534.00681494	Eh
Nuclear Repulsion	382.34641481	Eh
Electronic Energy	-916.35322975	Eh
One Electron Energy	-1497.82172909	Eh
Two Electron Energy	581.46849934	Eh
Potential Energy	-1064.70686372	Eh
Kinetic Energy	530.70004879	Eh
Virial Ratio	2.00623095

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.98945	0.10037	1.08982
y	-0.36380	0.06652	-0.29728
z	1.83429	0.36742	2.20171
μ [Debye]			6.28992

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00681494	Eh
Dispersion correction	-0.00691763	Eh
Final Single Point Energy	-533.95826035	Eh
CPCM Dielectric	-0.06766736	Eh
Nuclear Repulsion	382.34641481	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF119_orca
O	0.828110	0.817090	1.610746
H	0.927708	-0.170772	1.656951
H	1.293067	1.166832	2.377597
H	1.553063	1.261265	0.073134
O	-1.736636	1.701130	1.302145
H	-2.271709	1.240449	1.955308
O	-2.423753	0.564779	-1.068979
H	-2.185802	0.989653	-0.213632
H	-0.823932	1.377460	1.456501
H	-2.726437	-0.314618	-0.822747
O	1.857186	1.449314	-0.839799
H	1.512600	2.327353	-1.028783
O	0.008465	-0.183719	-2.110101
H	-0.853530	0.154034	-1.786225
H	0.678276	0.394625	-1.690590
O	1.125458	-1.820079	1.617926
H	0.706454	-2.085355	0.761990
H	2.068950	-1.941139	1.472539
O	-0.007301	-2.467529	-0.721507
H	0.587724	-3.078562	-1.167022
H	0.035006	-1.634706	-1.255936

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	0.962582
O1	H2	0.993945
H4	O11	0.980459
O5	H9	0.980621
O5	H6	0.961848
O7	H8	0.984255
O7	H10	0.962074
O11	H12	0.961981
O13	H14	0.980820
O13	H15	0.979346
O16	H18	0.962273
O16	H17	0.989223
O19	H20	0.962237
O19	H21	0.990454

Solvation input


CPCM Dielectric	-0.06759924Eh
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	-534.00677955	Eh
Nuclear Repulsion	382.44490766	Eh
Electronic Energy	-916.45168720	Eh
One Electron Energy	-1498.02234236	Eh
Two Electron Energy	581.57065516	Eh
Potential Energy	-1064.70727559	Eh
Kinetic Energy	530.70049604	Eh
Virial Ratio	2.00623004

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.99748	0.10335	1.10083
y	-0.36245	0.06576	-0.29669
z	1.83804	0.36857	2.20661
μ [Debye]			6.31318

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00677955	Eh
Dispersion correction	-0.00691963	Eh
Final Single Point Energy	-533.95820125	Eh
CPCM Dielectric	-0.06759924	Eh
Nuclear Repulsion	382.44490766	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF119_orca
O	0.827290	0.818568	1.612598
H	0.929806	-0.169060	1.659447
H	1.291567	1.170051	2.379127
H	1.552193	1.256023	0.072906
O	-1.736506	1.701638	1.304866
H	-2.271798	1.237861	1.955842
O	-2.423109	0.566457	-1.067182
H	-2.185079	0.988857	-0.210644
H	-0.823827	1.376336	1.457437
H	-2.726802	-0.312967	-0.822623
O	1.856635	1.442281	-0.840416
H	1.516351	2.322194	-1.029132
O	0.006774	-0.184048	-2.113366
H	-0.855730	0.153785	-1.790714
H	0.676326	0.393210	-1.692141
O	1.123475	-1.816619	1.617547
H	0.704891	-2.082460	0.761239
H	2.066884	-1.940113	1.473290
O	-0.005853	-2.467823	-0.724134
H	0.596837	-3.072744	-1.166685
H	0.032644	-1.633910	-1.257744

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	0.962632
O1	H2	0.994039
H4	O11	0.980578
O5	H9	0.980858
O5	H6	0.961975
O7	H8	0.984245
O7	H10	0.961990
O11	H12	0.962109
O13	H14	0.980892
O13	H15	0.979264
O16	H18	0.962331
O16	H17	0.989519
O19	H20	0.961778
O19	H21	0.990774

Solvation input


CPCM Dielectric	-0.06766990Eh
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	-534.00681367	Eh
Nuclear Repulsion	382.47991225	Eh
Electronic Energy	-916.48672592	Eh
One Electron Energy	-1498.08955029	Eh
Two Electron Energy	581.60282437	Eh
Potential Energy	-1064.70662466	Eh
Kinetic Energy	530.69981099	Eh
Virial Ratio	2.00623140

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.00454	0.10620	1.11074
y	-0.36112	0.06526	-0.29585
z	1.83933	0.36942	2.20875
μ [Debye]			6.32895

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00681367	Eh
Dispersion correction	-0.00692091	Eh
Final Single Point Energy	-533.95821904	Eh
CPCM Dielectric	-0.0676699	Eh
Nuclear Repulsion	382.47991225	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF119_orca
O	0.827290	0.818568	1.612598
H	0.929806	-0.169060	1.659447
H	1.291567	1.170051	2.379127
H	1.552193	1.256023	0.072906
O	-1.736506	1.701638	1.304866
H	-2.271798	1.237861	1.955842
O	-2.423109	0.566457	-1.067182
H	-2.185079	0.988857	-0.210644
H	-0.823827	1.376336	1.457437
H	-2.726802	-0.312967	-0.822623
O	1.856635	1.442281	-0.840416
H	1.516351	2.322194	-1.029132
O	0.006774	-0.184048	-2.113366
H	-0.855730	0.153785	-1.790714
H	0.676326	0.393210	-1.692141
O	1.123475	-1.816619	1.617547
H	0.704891	-2.082460	0.761239
H	2.066884	-1.940113	1.473290
O	-0.005853	-2.467823	-0.724134
H	0.596837	-3.072744	-1.166685
H	0.032644	-1.633910	-1.257744

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	0.962632
O1	H2	0.994039
H4	O11	0.980578
O5	H9	0.980858
O5	H6	0.961975
O7	H8	0.984245
O7	H10	0.961990
O11	H12	0.962109
O13	H14	0.980892
O13	H15	0.979264
O16	H18	0.962331
O16	H17	0.989519
O19	H20	0.961778
O19	H21	0.990774

Solvation input


CPCM Dielectric	-0.06766619Eh
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	-534.00685138	Eh
Nuclear Repulsion	382.47991225	Eh
Electronic Energy	-916.48676363	Eh
One Electron Energy	-1498.08966233	Eh
Two Electron Energy	581.60289869	Eh
Potential Energy	-1064.70676512	Eh
Kinetic Energy	530.69991374	Eh
Virial Ratio	2.00623128

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.00454	0.10689	1.11143
y	-0.36112	0.06511	-0.29601
z	1.83933	0.36957	2.20890
μ [Debye]			6.33012

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00685138	Eh
Dispersion correction	-0.00692091	Eh
Final Single Point Energy	-533.95825675	Eh
CPCM Dielectric	-0.06766619	Eh
Nuclear Repulsion	382.47991225	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