/7H2O/7H2O-solo/water CONF62

Title:	/7H2O/7H2O-solo/water CONF62_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496133
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 CONF62_orca
O	-1.722215	1.497053	0.285815
H	-1.281694	1.267823	1.134529
H	-1.829702	0.638015	-0.155730
H	1.127661	-0.288121	-2.834155
O	0.296612	2.343641	-1.322826
H	-0.127616	2.733936	-2.107195
O	-1.436347	-1.119028	-0.859493
H	-0.623222	-0.854312	-1.343342
H	-0.451312	2.115867	-0.721483
H	-1.973980	-1.618093	-1.485259
O	0.929047	-0.204954	-1.901111
H	0.762137	0.764679	-1.746827
O	2.468065	-1.244873	0.164066
H	2.762256	-0.437499	0.634419
H	2.004666	-0.897260	-0.634542
O	0.056920	-1.821632	1.451853
H	-0.556040	-1.748518	0.700147
H	0.941467	-1.673287	1.056235
O	-0.468373	0.637882	2.558817
H	-1.196739	0.477261	3.161273
H	-0.246767	-0.259262	2.221053

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	0.983321
O1	H3	0.971834
H4	O11	0.957567
O5	H6	0.973414
O5	H9	0.986349
O7	H8	0.982526
O7	H10	0.964209
O11	H12	0.995917
O13	H14	0.979609
O13	H15	0.986584
O16	H18	0.980277
O16	H17	0.972691
O19	H21	0.983901
O19	H20	0.958785

Solvation input


CPCM Dielectric	-0.06406920Eh
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	-534.00928341	Eh
Nuclear Repulsion	388.77146208	Eh
Electronic Energy	-922.78074549	Eh
One Electron Energy	-1510.63150887	Eh
Two Electron Energy	587.85076338	Eh
Potential Energy	-1064.59987752	Eh
Kinetic Energy	530.59059411	Eh
Virial Ratio	2.00644318

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.77934	0.10703	-0.67231
y	0.03750	-0.02249	0.01501
z	-2.39314	-0.34817	-2.74131
μ [Debye]			7.17444

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00928341	Eh
Dispersion correction	-0.0073064	Eh
Final Single Point Energy	-533.95750575	Eh
CPCM Dielectric	-0.0640692	Eh
Nuclear Repulsion	388.77146208	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF62_orca
O	-1.722904	1.497448	0.280932
H	-1.278541	1.265908	1.126610
H	-1.827813	0.638300	-0.160165
H	1.128352	-0.288425	-2.831963
O	0.297647	2.341746	-1.322181
H	-0.126492	2.720006	-2.100477
O	-1.437556	-1.116250	-0.862836
H	-0.623900	-0.861437	-1.348102
H	-0.448652	2.113540	-0.718088
H	-1.971110	-1.620916	-1.484214
O	0.926116	-0.198028	-1.895701
H	0.756677	0.767304	-1.746248
O	2.459254	-1.240519	0.157034
H	2.760653	-0.456590	0.631982
H	2.006540	-0.875094	-0.631146
O	0.058426	-1.820972	1.457036
H	-0.552115	-1.735580	0.704922
H	0.940614	-1.671431	1.059950
O	-0.465213	0.633574	2.558960
H	-1.193546	0.478944	3.168049
H	-0.251616	-0.262213	2.211928

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	0.982975
O1	H3	0.971446
H4	O11	0.962111
O5	H6	0.963701
O5	H9	0.986898
O7	H8	0.981045
O7	H10	0.962018
O11	H12	0.991419
O13	H14	0.964864
O13	H15	0.979649
O16	H18	0.978926
O16	H17	0.972485
O19	H21	0.984119
O19	H20	0.961961

Solvation input


CPCM Dielectric	-0.06401042Eh
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	-534.00992036	Eh
Nuclear Repulsion	389.26822302	Eh
Electronic Energy	-923.27814339	Eh
One Electron Energy	-1511.57269394	Eh
Two Electron Energy	588.29455055	Eh
Potential Energy	-1064.66705481	Eh
Kinetic Energy	530.65713445	Eh
Virial Ratio	2.00631818

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.75952	0.10319	-0.65633
y	0.01525	-0.02249	-0.00724
z	-2.38342	-0.34887	-2.73229
μ [Debye]			7.14251

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00992036	Eh
Dispersion correction	-0.00732107	Eh
Final Single Point Energy	-533.9581573	Eh
CPCM Dielectric	-0.06401042	Eh
Nuclear Repulsion	389.26822302	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF62_orca
O	-1.722953	1.496651	0.275714
H	-1.283007	1.264329	1.122956
H	-1.826379	0.636646	-0.164335
H	1.130734	-0.284441	-2.831413
O	0.297908	2.342295	-1.318655
H	-0.125084	2.712202	-2.099350
O	-1.438053	-1.116367	-0.864236
H	-0.627599	-0.857592	-1.352010
H	-0.449368	2.112159	-0.716175
H	-1.968423	-1.625668	-1.484108
O	0.925321	-0.194397	-1.895270
H	0.757685	0.769611	-1.742406
O	2.456459	-1.240015	0.154659
H	2.761323	-0.461797	0.630225
H	2.000440	-0.874116	-0.629071
O	0.057714	-1.815533	1.460520
H	-0.551310	-1.733082	0.707171
H	0.938985	-1.670861	1.060043
O	-0.463172	0.632321	2.557782
H	-1.188255	0.480878	3.172137
H	-0.248144	-0.263894	2.212133

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	0.982520
O1	H3	0.971570
H4	O11	0.962635
O5	H6	0.961893
O5	H9	0.987100
O7	H8	0.980675
O7	H10	0.961728
O11	H12	0.990344
O13	H14	0.961628
O13	H15	0.977787
O16	H18	0.978749
O16	H17	0.972236
O19	H21	0.984333
O19	H20	0.962347

Solvation input


CPCM Dielectric	-0.06390778Eh
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	-534.00999369	Eh
Nuclear Repulsion	389.47671734	Eh
Electronic Energy	-923.48671102	Eh
One Electron Energy	-1511.97922418	Eh
Two Electron Energy	588.49251315	Eh
Potential Energy	-1064.68419402	Eh
Kinetic Energy	530.67420033	Eh
Virial Ratio	2.00628595

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.75316	0.10080	-0.65236
y	-0.00461	-0.02645	-0.03106
z	-2.37658	-0.34965	-2.72623
μ [Debye]			7.12559

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00999369	Eh
Dispersion correction	-0.00732722	Eh
Final Single Point Energy	-533.95820349	Eh
CPCM Dielectric	-0.06390778	Eh
Nuclear Repulsion	389.47671734	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF62_orca
O	-1.724497	1.494516	0.272317
H	-1.278634	1.262773	1.116232
H	-1.826665	0.633998	-0.167614
H	1.132630	-0.280965	-2.832372
O	0.296616	2.342314	-1.313808
H	-0.124517	2.708683	-2.097116
O	-1.439401	-1.114564	-0.866985
H	-0.624765	-0.864052	-1.352088
H	-0.452661	2.110462	-0.713659
H	-1.966830	-1.627914	-1.486136
O	0.925513	-0.190540	-1.896866
H	0.754683	0.772526	-1.742679
O	2.450358	-1.242035	0.151831
H	2.765073	-0.470790	0.632617
H	1.998564	-0.869140	-0.630695
O	0.055693	-1.812368	1.464581
H	-0.551494	-1.726934	0.709969
H	0.936605	-1.664413	1.064389
O	-0.459319	0.630459	2.558933
H	-1.184242	0.483967	3.174210
H	-0.247889	-0.266651	2.211290

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	0.982187
O1	H3	0.971838
H4	O11	0.962417
O5	H6	0.961848
O5	H9	0.987598
O7	H8	0.980670
O7	H10	0.961799
O11	H12	0.990178
O13	H14	0.961779
O13	H15	0.977505
O16	H18	0.978800
O16	H17	0.972324
O19	H21	0.985071
O19	H20	0.962049

Solvation input


CPCM Dielectric	-0.06395300Eh
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	-534.01005072	Eh
Nuclear Repulsion	389.59585973	Eh
Electronic Energy	-923.60591045	Eh
One Electron Energy	-1512.20927269	Eh
Two Electron Energy	588.60336223	Eh
Potential Energy	-1064.68147864	Eh
Kinetic Energy	530.67142792	Eh
Virial Ratio	2.00629132

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.73253	0.09881	-0.63373
y	-0.01166	-0.02977	-0.04143
z	-2.37527	-0.35273	-2.72800
μ [Debye]			7.11945

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01005072	Eh
Dispersion correction	-0.00733218	Eh
Final Single Point Energy	-533.95821577	Eh
CPCM Dielectric	-0.063953	Eh
Nuclear Repulsion	389.59585973	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF62_orca
O	-1.724497	1.494516	0.272317
H	-1.278634	1.262773	1.116232
H	-1.826665	0.633998	-0.167614
H	1.132630	-0.280965	-2.832372
O	0.296616	2.342314	-1.313808
H	-0.124517	2.708683	-2.097116
O	-1.439401	-1.114564	-0.866985
H	-0.624765	-0.864052	-1.352088
H	-0.452661	2.110462	-0.713659
H	-1.966830	-1.627914	-1.486136
O	0.925513	-0.190540	-1.896866
H	0.754683	0.772526	-1.742679
O	2.450358	-1.242035	0.151831
H	2.765073	-0.470790	0.632617
H	1.998564	-0.869140	-0.630695
O	0.055693	-1.812368	1.464581
H	-0.551494	-1.726934	0.709969
H	0.936605	-1.664413	1.064389
O	-0.459319	0.630459	2.558933
H	-1.184242	0.483967	3.174210
H	-0.247889	-0.266651	2.211290

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	0.982187
O1	H3	0.971838
H4	O11	0.962417
O5	H6	0.961848
O5	H9	0.987598
O7	H8	0.980670
O7	H10	0.961799
O11	H12	0.990178
O13	H14	0.961779
O13	H15	0.977505
O16	H18	0.978800
O16	H17	0.972324
O19	H21	0.985071
O19	H20	0.962049

Solvation input


CPCM Dielectric	-0.06395475Eh
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	-534.01006864	Eh
Nuclear Repulsion	389.59585973	Eh
Electronic Energy	-923.60592837	Eh
One Electron Energy	-1512.21046147	Eh
Two Electron Energy	588.60453310	Eh
Potential Energy	-1064.68266179	Eh
Kinetic Energy	530.67259316	Eh
Virial Ratio	2.00628914

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.73253	0.09857	-0.63397
y	-0.01166	-0.02959	-0.04125
z	-2.37527	-0.35280	-2.72807
μ [Debye]			7.11974

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01006864	Eh
Dispersion correction	-0.00733218	Eh
Final Single Point Energy	-533.95823369	Eh
CPCM Dielectric	-0.06395475	Eh
Nuclear Repulsion	389.59585973	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