/7H2O/7H2O-solo/gas CONF65

Title:	/7H2O/7H2O-solo/gas CONF65_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496305
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/gas CONF65_orca
O	0.212473	2.322457	-1.522241
H	0.944106	1.964326	-0.943770
H	0.427246	2.039791	-2.412926
H	-0.702826	1.196918	2.648426
O	-1.735777	1.076688	-0.377771
H	-2.569257	1.535849	-0.494401
O	-0.342142	-2.144295	1.688272
H	-0.839343	-2.587445	2.376787
H	-1.042886	1.589831	-0.892076
H	-0.334403	-1.199953	1.924111
O	-0.439466	0.617227	1.932669
H	-1.004964	0.840671	1.158845
O	-1.064051	-1.696349	-1.016918
H	-1.439920	-0.808615	-0.938572
H	-1.026386	-2.023531	-0.103705
O	1.656728	-1.393234	-0.869479
H	1.800766	-2.009006	-0.146672
H	0.704304	-1.499862	-1.084207
O	1.907715	1.124047	0.077102
H	1.923203	0.208370	-0.286713
H	1.389860	1.046703	0.887414

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	0.999086
O1	H3	0.958826
H4	O11	0.957971
O5	H9	1.003954
O5	H6	0.958708
O7	H10	0.973376
O7	H8	0.957937
O11	H12	0.984134
O13	H15	0.970786
O13	H14	0.967206
O16	H18	0.982135
O16	H17	0.960402
O19	H21	0.964760
O19	H20	0.985427

Total SCF energy

	Value	Units
Total Energy	-533.96503911	Eh
Nuclear Repulsion	394.91858503	Eh
Electronic Energy	-928.88362414	Eh
One Electron Energy	-1522.97412255	Eh
Two Electron Energy	594.09049841	Eh
Potential Energy	-1064.74233756	Eh
Kinetic Energy	530.77729845	Eh
Virial Ratio	2.00600580

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.79912	0.19311	-1.60600
y	0.40034	0.08430	0.48463
z	1.55591	-0.19312	1.36279
μ [Debye]			5.49364

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96503911	Eh
Dispersion correction	-0.00751468	Eh
Final Single Point Energy	-533.91467811	Eh
Nuclear Repulsion	394.91858503	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF65_orca
O	0.213288	2.322827	-1.523247
H	0.946131	1.963629	-0.947463
H	0.427437	2.043463	-2.415806
H	-0.703210	1.194825	2.650822
O	-1.735950	1.078707	-0.377507
H	-2.568628	1.539325	-0.493850
O	-0.343839	-2.145980	1.690295
H	-0.843898	-2.586521	2.377625
H	-1.043020	1.585298	-0.898230
H	-0.331945	-1.201290	1.925429
O	-0.439793	0.616427	1.933771
H	-1.005181	0.839915	1.160035
O	-1.064679	-1.698724	-1.015008
H	-1.439333	-0.810532	-0.936506
H	-1.025335	-2.025786	-0.101966
O	1.657371	-1.391735	-0.871660
H	1.801511	-2.009353	-0.151170
H	0.704446	-1.496132	-1.084524
O	1.907304	1.125108	0.079077
H	1.922431	0.209605	-0.285547
H	1.389884	1.047512	0.889608

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	0.998804
O1	H3	0.959461
H4	O11	0.958173
O5	H9	1.003962
O5	H6	0.958675
O7	H10	0.973585
O7	H8	0.957370
O11	H12	0.984011
O13	H15	0.970651
O13	H14	0.967168
O16	H18	0.981975
O16	H17	0.959862
O19	H21	0.964731
O19	H20	0.985558

Total SCF energy

	Value	Units
Total Energy	-533.96498600	Eh
Nuclear Repulsion	394.77952014	Eh
Electronic Energy	-928.74450614	Eh
One Electron Energy	-1522.69521022	Eh
Two Electron Energy	593.95070408	Eh
Potential Energy	-1064.74161209	Eh
Kinetic Energy	530.77662609	Eh
Virial Ratio	2.00600697

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.79467	0.19235	-1.60232
y	0.40011	0.08450	0.48461
z	1.54571	-0.18997	1.35574
μ [Debye]			5.47538

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.964986	Eh
Dispersion correction	-0.00750985	Eh
Final Single Point Energy	-533.91468867	Eh
Nuclear Repulsion	394.77952014	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF65_orca
O	0.214647	2.322648	-1.527136
H	0.946230	1.965673	-0.948803
H	0.430742	2.041559	-2.418999
H	-0.703795	1.192493	2.652430
O	-1.735171	1.079421	-0.379900
H	-2.569039	1.538896	-0.492089
O	-0.344839	-2.147765	1.692735
H	-0.848745	-2.586915	2.377759
H	-1.043779	1.591751	-0.896581
H	-0.332749	-1.202753	1.926777
O	-0.440762	0.614960	1.934416
H	-1.004083	0.840554	1.159903
O	-1.064614	-1.700631	-1.012532
H	-1.441001	-0.813302	-0.933967
H	-1.024221	-2.027975	-0.099675
O	1.657524	-1.389481	-0.873919
H	1.804306	-2.009716	-0.156578
H	0.704819	-1.495987	-1.085791
O	1.907258	1.126520	0.079807
H	1.922326	0.210795	-0.284154
H	1.389941	1.049841	0.890480

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	0.998556
O1	H3	0.959754
H4	O11	0.958267
O5	H9	1.003725
O5	H6	0.958665
O7	H10	0.973637
O7	H8	0.957096
O11	H12	0.983917
O13	H15	0.970615
O13	H14	0.967053
O16	H18	0.981774
O16	H17	0.959591
O19	H21	0.964721
O19	H20	0.985519

Total SCF energy

	Value	Units
Total Energy	-533.96493518	Eh
Nuclear Repulsion	394.64907590	Eh
Electronic Energy	-928.61401108	Eh
One Electron Energy	-1522.43890512	Eh
Two Electron Energy	593.82489404	Eh
Potential Energy	-1064.74145627	Eh
Kinetic Energy	530.77652109	Eh
Virial Ratio	2.00600707

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.79551	0.19252	-1.60299
y	0.40250	0.08365	0.48615
z	1.55133	-0.19135	1.35998
μ [Debye]			5.48432

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96493518	Eh
Dispersion correction	-0.00750337	Eh
Final Single Point Energy	-533.91469634	Eh
Nuclear Repulsion	394.6490759	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF65_orca
O	0.214576	2.323331	-1.529598
H	0.944224	1.968600	-0.947676
H	0.433738	2.040611	-2.419692
H	-0.704305	1.190705	2.653333
O	-1.734674	1.080462	-0.379140
H	-2.567802	1.540937	-0.492382
O	-0.345052	-2.148783	1.694863
H	-0.852611	-2.588005	2.377764
H	-1.042746	1.589420	-0.898082
H	-0.336505	-1.203632	1.927676
O	-0.439885	0.614521	1.935031
H	-1.003319	0.839761	1.160657
O	-1.064744	-1.701681	-1.010292
H	-1.441714	-0.814533	-0.933128
H	-1.023283	-2.027437	-0.096779
O	1.656913	-1.387387	-0.875758
H	1.808442	-2.009809	-0.160738
H	0.704315	-1.497884	-1.086192
O	1.907568	1.127871	0.079686
H	1.922530	0.212677	-0.285058
H	1.389332	1.050839	0.889686

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	0.998426
O1	H3	0.959286
H4	O11	0.958052
O5	H9	1.003545
O5	H6	0.958626
O7	H10	0.973440
O7	H8	0.957542
O11	H12	0.983792
O13	H15	0.970743
O13	H14	0.967002
O16	H18	0.981802
O16	H17	0.960012
O19	H21	0.964677
O19	H20	0.985313

Total SCF energy

	Value	Units
Total Energy	-533.96491409	Eh
Nuclear Repulsion	394.57486908	Eh
Electronic Energy	-928.53978317	Eh
One Electron Energy	-1522.28960193	Eh
Two Electron Energy	593.74981875	Eh
Potential Energy	-1064.74176926	Eh
Kinetic Energy	530.77685517	Eh
Virial Ratio	2.00600640

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.79716	0.19287	-1.60429
y	0.39586	0.08458	0.48044
z	1.54803	-0.19093	1.35710
μ [Debye]			5.47890

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96491409	Eh
Dispersion correction	-0.0075004	Eh
Final Single Point Energy	-533.91470017	Eh
Nuclear Repulsion	394.57486908	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF65_orca
O	0.214576	2.323331	-1.529598
H	0.944224	1.968600	-0.947676
H	0.433738	2.040611	-2.419692
H	-0.704305	1.190705	2.653333
O	-1.734674	1.080462	-0.379140
H	-2.567802	1.540937	-0.492382
O	-0.345052	-2.148783	1.694863
H	-0.852611	-2.588005	2.377764
H	-1.042746	1.589420	-0.898082
H	-0.336505	-1.203632	1.927676
O	-0.439885	0.614521	1.935031
H	-1.003319	0.839761	1.160657
O	-1.064744	-1.701681	-1.010292
H	-1.441714	-0.814533	-0.933128
H	-1.023283	-2.027437	-0.096779
O	1.656913	-1.387387	-0.875758
H	1.808442	-2.009809	-0.160738
H	0.704315	-1.497884	-1.086192
O	1.907568	1.127871	0.079686
H	1.922530	0.212677	-0.285058
H	1.389332	1.050839	0.889686

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	0.998426
O1	H3	0.959286
H4	O11	0.958052
O5	H9	1.003545
O5	H6	0.958626
O7	H10	0.973440
O7	H8	0.957542
O11	H12	0.983792
O13	H15	0.970743
O13	H14	0.967002
O16	H18	0.981802
O16	H17	0.960012
O19	H21	0.964677
O19	H20	0.985313

Total SCF energy

	Value	Units
Total Energy	-533.96491713	Eh
Nuclear Repulsion	394.57486908	Eh
Electronic Energy	-928.53978621	Eh
One Electron Energy	-1522.28981323	Eh
Two Electron Energy	593.75002702	Eh
Potential Energy	-1064.74196225	Eh
Kinetic Energy	530.77704513	Eh
Virial Ratio	2.00600605

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.79716	0.19293	-1.60423
y	0.39586	0.08458	0.48044
z	1.54803	-0.19094	1.35709
μ [Debye]			5.47877

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96491713	Eh
Dispersion correction	-0.0075004	Eh
Final Single Point Energy	-533.91470321	Eh
Nuclear Repulsion	394.57486908	Eh

Report data

This HTML file

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

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

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

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

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

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results