/5H2O/5H2O-solo/gas CONF14_orca

Title:	/5H2O/5H2O-solo/gas CONF14_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495371
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 )

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF14_orca
O	1.580033	-0.990884	1.336506
H	0.662349	-1.334458	1.219626
H	1.628658	-0.692567	2.246500
H	-1.524534	-1.892294	1.754482
O	-2.230921	-0.012838	-0.559756
H	-1.582391	0.662716	-0.875569
O	1.934559	0.988222	-0.406511
H	2.549938	0.643827	-1.055309
H	-2.582589	-0.420519	-1.352399
H	1.822554	0.266880	0.260289
O	-0.960529	-1.766043	0.989830
H	-1.438784	-1.129893	0.403761
O	-0.406211	1.708836	-1.435615
H	-0.531702	2.616666	-1.155647
H	0.477563	1.440766	-1.083141

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	0.958878
O1	H2	0.986837
H4	O11	0.958506
O5	H9	0.958205
O5	H6	0.988282
O7	H10	0.988687
O7	H8	0.958247
O11	H12	0.988378
O13	H15	0.988512
O13	H14	0.958272

Total SCF energy

	Value	Units
Total Energy	-381.39473272	Eh
Nuclear Repulsion	207.11297379	Eh
Electronic Energy	-588.50770652	Eh
One Electron Energy	-938.20977255	Eh
Two Electron Energy	349.70206603	Eh
Potential Energy	-760.56220215	Eh
Kinetic Energy	379.16746943	Eh
Virial Ratio	2.00587409

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.29366	0.06418	-0.22948
y	0.25515	-0.02730	0.22785
z	0.42757	-0.05945	0.36813
μ [Debye]			1.24546

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39473272	Eh
Dispersion correction	-0.00396515	Eh
Final Single Point Energy	-381.36271203	Eh
Nuclear Repulsion	207.11297379	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF14_orca
O	1.573931	-0.989943	1.333234
H	0.655182	-1.332471	1.224029
H	1.633307	-0.695070	2.243184
H	-1.521935	-1.887761	1.756339
O	-2.230064	-0.013966	-0.559595
H	-1.580927	0.662091	-0.873796
O	1.935284	0.990061	-0.406332
H	2.551210	0.646480	-1.055135
H	-2.579594	-0.420061	-1.354130
H	1.822143	0.267313	0.258331
O	-0.961676	-1.768802	0.988732
H	-1.439254	-1.131383	0.403806
O	-0.405920	1.706985	-1.434650
H	-0.532172	2.614553	-1.154510
H	0.478473	1.440392	-1.082457

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	0.958376
O1	H2	0.986585
H4	O11	0.957738
O5	H9	0.958316
O5	H6	0.988511
O7	H10	0.988404
O7	H8	0.958310
O11	H12	0.988191
O13	H15	0.988566
O13	H14	0.958174

Total SCF energy

	Value	Units
Total Energy	-381.39475906	Eh
Nuclear Repulsion	207.20411289	Eh
Electronic Energy	-588.59887195	Eh
One Electron Energy	-938.38978166	Eh
Two Electron Energy	349.79090971	Eh
Potential Energy	-760.56719466	Eh
Kinetic Energy	379.17243559	Eh
Virial Ratio	2.00586098

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.28024	0.06079	-0.21944
y	0.26254	-0.02846	0.23408
z	0.43523	-0.06078	0.37445
μ [Debye]			1.25339

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39475906	Eh
Dispersion correction	-0.00396752	Eh
Final Single Point Energy	-381.36272323	Eh
Nuclear Repulsion	207.20411289	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF14_orca
O	1.562529	-0.986924	1.325131
H	0.642832	-1.328816	1.218288
H	1.634855	-0.702120	2.236693
H	-1.518796	-1.874692	1.764771
O	-2.226959	-0.016895	-0.558310
H	-1.576320	0.659212	-0.870936
O	1.938700	0.996164	-0.405866
H	2.554426	0.651094	-1.054204
H	-2.572269	-0.421008	-1.355968
H	1.818761	0.271394	0.255077
O	-0.964122	-1.773150	0.991318
H	-1.440110	-1.137114	0.403613
O	-0.404656	1.702675	-1.431407
H	-0.532452	2.609645	-1.150342
H	0.481565	1.438948	-1.080805

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	0.957752
O1	H2	0.986989
H4	O11	0.957185
O5	H9	0.958543
O5	H6	0.989033
O7	H10	0.988192
O7	H8	0.958402
O11	H12	0.988182
O13	H15	0.988869
O13	H14	0.958083

Total SCF energy

	Value	Units
Total Energy	-381.39482666	Eh
Nuclear Repulsion	207.39173472	Eh
Electronic Energy	-588.78656137	Eh
One Electron Energy	-938.76004862	Eh
Two Electron Energy	349.97348725	Eh
Potential Energy	-760.57197147	Eh
Kinetic Energy	379.17714482	Eh
Virial Ratio	2.00584867

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.26510	0.05521	-0.20989
y	0.26869	-0.02985	0.23884
z	0.43653	-0.06029	0.37624
μ [Debye]			1.25209

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39482666	Eh
Dispersion correction	-0.00397464	Eh
Final Single Point Energy	-381.36274064	Eh
Nuclear Repulsion	207.39173472	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF14_orca
O	1.555309	-0.984418	1.316643
H	0.634559	-1.327761	1.215177
H	1.638625	-0.709969	2.230880
H	-1.518686	-1.862885	1.774342
O	-2.224012	-0.020682	-0.558980
H	-1.571885	0.655745	-0.868748
O	1.940804	1.000739	-0.406063
H	2.557722	0.655151	-1.052948
H	-2.566878	-0.423026	-1.358557
H	1.817875	0.275811	0.254620
O	-0.968958	-1.776696	0.994264
H	-1.443495	-1.142094	0.403244
O	-0.403651	1.700509	-1.428767
H	-0.534421	2.607134	-1.147489
H	0.485066	1.440847	-1.080563

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	0.958172
O1	H2	0.987907
H4	O11	0.958202
O5	H9	0.958520
O5	H6	0.989333
O7	H10	0.988501
O7	H8	0.958373
O11	H12	0.988539
O13	H15	0.989186
O13	H14	0.958221

Total SCF energy

	Value	Units
Total Energy	-381.39487129	Eh
Nuclear Repulsion	207.48146585	Eh
Electronic Energy	-588.87633714	Eh
One Electron Energy	-938.94402525	Eh
Two Electron Energy	350.06768811	Eh
Potential Energy	-760.56798208	Eh
Kinetic Energy	379.17311080	Eh
Virial Ratio	2.00585949

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.25013	0.05196	-0.19816
y	0.27472	-0.03147	0.24325
z	0.44595	-0.06244	0.38351
μ [Debye]			1.25946

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39487129	Eh
Dispersion correction	-0.00397741	Eh
Final Single Point Energy	-381.36274708	Eh
Nuclear Repulsion	207.48146585	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF14_orca
O	1.552186	-0.982920	1.309467
H	0.630993	-1.326885	1.209940
H	1.640107	-0.718177	2.226085
H	-1.520802	-1.853022	1.783001
O	-2.220618	-0.024848	-0.561257
H	-1.568227	0.651934	-0.869840
O	1.942720	1.004865	-0.405472
H	2.560386	0.659970	-1.051955
H	-2.563661	-0.426725	-1.360840
H	1.817225	0.278301	0.253606
O	-0.974013	-1.777438	0.999666
H	-1.447222	-1.144752	0.404832
O	-0.402519	1.700239	-1.426779
H	-0.535751	2.606054	-1.143870
H	0.487165	1.441808	-1.079520

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	0.958127
O1	H2	0.988339
H4	O11	0.958282
O5	H9	0.958393
O5	H6	0.989379
O7	H10	0.988953
O7	H8	0.958334
O11	H12	0.988962
O13	H15	0.989400
O13	H14	0.958274

Total SCF energy

	Value	Units
Total Energy	-381.39489185	Eh
Nuclear Repulsion	207.52313311	Eh
Electronic Energy	-588.91802496	Eh
One Electron Energy	-939.02929600	Eh
Two Electron Energy	350.11127104	Eh
Potential Energy	-760.56668118	Eh
Kinetic Energy	379.17178934	Eh
Virial Ratio	2.00586305

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.24580	0.05175	-0.19405
y	0.27360	-0.03147	0.24213
z	0.44963	-0.06274	0.38689
μ [Debye]			1.26061

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39489185	Eh
Dispersion correction	-0.00397873	Eh
Final Single Point Energy	-381.36275145	Eh
Nuclear Repulsion	207.52313311	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF14_orca
O	1.552186	-0.982920	1.309467
H	0.630993	-1.326885	1.209940
H	1.640107	-0.718177	2.226085
H	-1.520802	-1.853022	1.783001
O	-2.220618	-0.024848	-0.561257
H	-1.568227	0.651934	-0.869840
O	1.942720	1.004865	-0.405472
H	2.560386	0.659970	-1.051955
H	-2.563661	-0.426725	-1.360840
H	1.817225	0.278301	0.253606
O	-0.974013	-1.777438	0.999666
H	-1.447222	-1.144752	0.404832
O	-0.402519	1.700239	-1.426779
H	-0.535751	2.606054	-1.143870
H	0.487165	1.441808	-1.079520

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	0.958127
O1	H2	0.988339
H4	O11	0.958282
O5	H9	0.958393
O5	H6	0.989379
O7	H10	0.988953
O7	H8	0.958334
O11	H12	0.988962
O13	H15	0.989400
O13	H14	0.958274

Total SCF energy

	Value	Units
Total Energy	-381.39488608	Eh
Nuclear Repulsion	207.52313311	Eh
Electronic Energy	-588.91801919	Eh
One Electron Energy	-939.02896569	Eh
Two Electron Energy	350.11094650	Eh
Potential Energy	-760.56631396	Eh
Kinetic Energy	379.17142788	Eh
Virial Ratio	2.00586399

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.24580	0.05174	-0.19406
y	0.27360	-0.03146	0.24215
z	0.44963	-0.06279	0.38684
μ [Debye]			1.26054

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39488608	Eh
Dispersion correction	-0.00397873	Eh
Final Single Point Energy	-381.36274568	Eh
Nuclear Repulsion	207.52313311	Eh

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