/5H2O/5H2O-solo/gas CONF10_orca

Title:	/5H2O/5H2O-solo/gas CONF10_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495363
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H10O5
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]

15
/5H2O/5H2O-solo/gas CONF10_orca
O	-0.401019	0.842692	2.085098
H	-0.841522	0.052866	1.704100
H	-0.025933	0.564268	2.921743
H	-1.155244	-1.493265	0.119495
O	-0.649259	-1.595489	-1.501008
H	0.047460	-0.918346	-1.656425
O	1.200505	0.306269	-1.909649
H	2.100136	-0.012355	-1.995715
H	-1.349630	-1.395563	-2.123917
H	1.203178	0.912055	-1.133822
O	-1.399910	-1.450401	1.071370
H	-1.153415	-2.299280	1.441145
O	1.228487	1.915515	0.237318
H	0.854967	2.780826	0.062965
H	0.656451	1.513770	0.928241

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	0.958219
O1	H2	0.981340
H4	O11	0.983750
O5	H9	0.958387
O5	H6	0.983918
O7	H10	0.984323
O7	H8	0.958261
O11	H12	0.958170
O13	H15	0.982852
O13	H14	0.958478

Total SCF energy

	Value	Units
Total Energy	-381.39361919	Eh
Nuclear Repulsion	205.77560002	Eh
Electronic Energy	-587.16921921	Eh
One Electron Energy	-935.51006278	Eh
Two Electron Energy	348.34084357	Eh
Potential Energy	-760.56855605	Eh
Kinetic Energy	379.17493687	Eh
Virial Ratio	2.00585134

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.31533	-0.02458	0.29075
y	-0.27650	0.06197	-0.21454
z	0.25100	-0.02634	0.22465
μ [Debye]			1.08148

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39361919	Eh
Dispersion correction	-0.00392428	Eh
Final Single Point Energy	-381.36208262	Eh
Nuclear Repulsion	205.77560002	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF10_orca
O	-0.412445	0.839217	2.078507
H	-0.829627	0.013095	1.743923
H	-0.011155	0.603830	2.917024
H	-1.169061	-1.514386	0.105013
O	-0.645727	-1.589592	-1.498937
H	0.056646	-0.922056	-1.677143
O	1.195828	0.306180	-1.906352
H	2.093183	-0.015648	-2.002053
H	-1.345473	-1.400199	-2.125569
H	1.216869	0.926862	-1.141250
O	-1.415325	-1.446388	1.055954
H	-1.154701	-2.281069	1.447850
O	1.218082	1.902880	0.236124
H	0.859237	2.774727	0.063616
H	0.658812	1.526090	0.954055

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	0.958932
O1	H2	0.984106
H4	O11	0.984662
O5	H9	0.958218
O5	H6	0.985236
O7	H10	0.985429
O7	H8	0.958112
O11	H12	0.958227
O13	H15	0.984976
O13	H14	0.958460

Total SCF energy

	Value	Units
Total Energy	-381.39415147	Eh
Nuclear Repulsion	206.05417577	Eh
Electronic Energy	-587.44832724	Eh
One Electron Energy	-936.12164226	Eh
Two Electron Energy	348.67331502	Eh
Potential Energy	-760.56570703	Eh
Kinetic Energy	379.17155556	Eh
Virial Ratio	2.00586172

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.41110	-0.04440	0.36670
y	-0.26082	0.05963	-0.20118
z	0.29538	-0.04091	0.25447
μ [Debye]			1.24445

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39415147	Eh
Dispersion correction	-0.00391472	Eh
Final Single Point Energy	-381.36250904	Eh
Nuclear Repulsion	206.05417577	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF10_orca
O	-0.415964	0.840917	2.077123
H	-0.816657	0.006915	1.737738
H	-0.007692	0.609035	2.912750
H	-1.165361	-1.500515	0.104226
O	-0.640277	-1.591742	-1.496141
H	0.059697	-0.918275	-1.666006
O	1.191557	0.310225	-1.909379
H	2.089613	-0.011121	-1.999242
H	-1.338850	-1.400121	-2.123343
H	1.204197	0.921784	-1.135751
O	-1.423915	-1.440898	1.053891
H	-1.150747	-2.271783	1.445255
O	1.221849	1.897110	0.239941
H	0.856607	2.766335	0.068594
H	0.651011	1.505664	0.940987

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	0.958503
O1	H2	0.985544
H4	O11	0.986036
O5	H9	0.958178
O5	H6	0.986091
O7	H10	0.986238
O7	H8	0.958041
O11	H12	0.958205
O13	H15	0.985166
O13	H14	0.958287

Total SCF energy

	Value	Units
Total Energy	-381.39435455	Eh
Nuclear Repulsion	206.21669285	Eh
Electronic Energy	-587.61104740	Eh
One Electron Energy	-936.40842602	Eh
Two Electron Energy	348.79737862	Eh
Potential Energy	-760.56450030	Eh
Kinetic Energy	379.17014575	Eh
Virial Ratio	2.00586599

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.42893	-0.04804	0.38089
y	-0.26911	0.05960	-0.20951
z	0.29494	-0.04098	0.25396
μ [Debye]			1.27968

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39435455	Eh
Dispersion correction	-0.00393182	Eh
Final Single Point Energy	-381.36264	Eh
Nuclear Repulsion	206.21669285	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF10_orca
O	-0.413796	0.836932	2.072197
H	-0.819257	0.006116	1.731440
H	-0.006884	0.606012	2.907927
H	-1.166685	-1.492396	0.103534
O	-0.634703	-1.590995	-1.490032
H	0.062132	-0.913520	-1.661550
O	1.187191	0.312555	-1.909801
H	2.085700	-0.007427	-2.000890
H	-1.333378	-1.404501	-2.118887
H	1.199651	0.921521	-1.133090
O	-1.423314	-1.434084	1.054935
H	-1.148063	-2.264779	1.444356
O	1.221935	1.889398	0.241336
H	0.859291	2.759769	0.069741
H	0.645222	1.498924	0.939387

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	0.957782
O1	H2	0.985276
H4	O11	0.987128
O5	H9	0.958324
O5	H6	0.986899
O7	H10	0.987054
O7	H8	0.958125
O11	H12	0.957844
O13	H15	0.986075
O13	H14	0.958385

Total SCF energy

	Value	Units
Total Energy	-381.39452203	Eh
Nuclear Repulsion	206.58137450	Eh
Electronic Energy	-587.97589653	Eh
One Electron Energy	-937.13563918	Eh
Two Electron Energy	349.15974265	Eh
Potential Energy	-760.56856848	Eh
Kinetic Energy	379.17404645	Eh
Virial Ratio	2.00585609

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.41876	-0.04730	0.37147
y	-0.26460	0.05533	-0.20928
z	0.28691	-0.03778	0.24913
μ [Debye]			1.25517

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39452203	Eh
Dispersion correction	-0.00394532	Eh
Final Single Point Energy	-381.36268897	Eh
Nuclear Repulsion	206.5813745	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF10_orca
O	-0.413721	0.831064	2.061440
H	-0.822960	-0.000710	1.722923
H	-0.002499	0.606944	2.896786
H	-1.165024	-1.479820	0.101966
O	-0.625317	-1.587418	-1.477352
H	0.068509	-0.905644	-1.653904
O	1.177196	0.317503	-1.909954
H	2.075568	-0.001511	-2.007458
H	-1.321691	-1.412610	-2.112473
H	1.194694	0.922732	-1.128368
O	-1.426873	-1.421908	1.053708
H	-1.143716	-2.249307	1.444766
O	1.219860	1.872779	0.243246
H	0.863607	2.746490	0.074166
H	0.637348	1.484929	0.940997

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	0.957672
O1	H2	0.986873
H4	O11	0.988803
O5	H9	0.958579
O5	H6	0.988626
O7	H10	0.988678
O7	H8	0.958305
O11	H12	0.957963
O13	H15	0.988233
O13	H14	0.958580

Total SCF energy

	Value	Units
Total Energy	-381.39479644	Eh
Nuclear Repulsion	207.30279723	Eh
Electronic Energy	-588.69759367	Eh
One Electron Energy	-938.58117692	Eh
Two Electron Energy	349.88358324	Eh
Potential Energy	-760.56928037	Eh
Kinetic Energy	379.17448393	Eh
Virial Ratio	2.00585565

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.43411	-0.05333	0.38079
y	-0.26015	0.04850	-0.21165
z	0.28069	-0.03483	0.24586
μ [Debye]			1.27152

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39479644	Eh
Dispersion correction	-0.00397055	Eh
Final Single Point Energy	-381.36272805	Eh
Nuclear Repulsion	207.30279723	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF10_orca
O	-0.413453	0.831047	2.057910
H	-0.827527	-0.000238	1.720379
H	-0.001759	0.606538	2.892788
H	-1.165280	-1.481995	0.100816
O	-0.620988	-1.584432	-1.471532
H	0.070301	-0.900548	-1.652317
O	1.173211	0.320838	-1.910315
H	2.071390	0.003020	-2.013427
H	-1.316424	-1.419419	-2.110241
H	1.193355	0.923600	-1.126140
O	-1.427022	-1.417934	1.052379
H	-1.145270	-2.243654	1.448073
O	1.220402	1.866821	0.243708
H	0.867046	2.742160	0.077217
H	0.636991	1.477702	0.941160

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	0.957558
O1	H2	0.988139
H4	O11	0.988982
O5	H9	0.958546
O5	H6	0.989071
O7	H10	0.989272
O7	H8	0.958314
O11	H12	0.958004
O13	H15	0.989051
O13	H14	0.958540

Total SCF energy

	Value	Units
Total Energy	-381.39487515	Eh
Nuclear Repulsion	207.56271565	Eh
Electronic Energy	-588.95759080	Eh
One Electron Energy	-939.10786768	Eh
Two Electron Energy	350.15027688	Eh
Potential Energy	-760.56980480	Eh
Kinetic Energy	379.17492965	Eh
Virial Ratio	2.00585467

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.43160	-0.05368	0.37792
y	-0.27095	0.05002	-0.22093
z	0.27802	-0.03369	0.24433
μ [Debye]			1.27428

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39487515	Eh
Dispersion correction	-0.00397811	Eh
Final Single Point Energy	-381.36273036	Eh
Nuclear Repulsion	207.56271565	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF10_orca
O	-0.413453	0.831047	2.057910
H	-0.827527	-0.000238	1.720379
H	-0.001759	0.606538	2.892788
H	-1.165280	-1.481995	0.100816
O	-0.620988	-1.584432	-1.471532
H	0.070301	-0.900548	-1.652317
O	1.173211	0.320838	-1.910315
H	2.071390	0.003020	-2.013427
H	-1.316424	-1.419419	-2.110241
H	1.193355	0.923600	-1.126140
O	-1.427022	-1.417934	1.052379
H	-1.145270	-2.243654	1.448073
O	1.220402	1.866821	0.243708
H	0.867046	2.742160	0.077217
H	0.636991	1.477702	0.941160

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	0.957558
O1	H2	0.988139
H4	O11	0.988982
O5	H9	0.958546
O5	H6	0.989071
O7	H10	0.989272
O7	H8	0.958314
O11	H12	0.958004
O13	H15	0.989051
O13	H14	0.958540

Total SCF energy

	Value	Units
Total Energy	-381.39486678	Eh
Nuclear Repulsion	207.56271565	Eh
Electronic Energy	-588.95758243	Eh
One Electron Energy	-939.10739094	Eh
Two Electron Energy	350.14980851	Eh
Potential Energy	-760.56926593	Eh
Kinetic Energy	379.17439914	Eh
Virial Ratio	2.00585606

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.43160	-0.05368	0.37792
y	-0.27095	0.05002	-0.22092
z	0.27802	-0.03370	0.24432
μ [Debye]			1.27424

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39486678	Eh
Dispersion correction	-0.00397811	Eh
Final Single Point Energy	-381.362722	Eh
Nuclear Repulsion	207.56271565	Eh

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