/5H2O/5H2O-solo/gas CONF4_orca

Title:	/5H2O/5H2O-solo/gas CONF4_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495397
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 )

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF4_orca
O	-0.715224	0.538598	2.068676
H	-1.303557	1.266542	2.274248
H	-1.213709	-0.036445	1.436261
H	-2.183292	-1.848441	0.644238
O	1.610890	0.372965	-1.539207
H	1.569011	1.172175	-2.070167
O	-0.450016	-1.302677	-1.788269
H	-0.825894	-1.151517	-2.657851
H	1.641484	0.685825	-0.601133
H	0.339124	-0.711326	-1.724563
O	-2.034434	-0.959561	0.316027
H	-1.479601	-1.069594	-0.494924
O	1.589294	1.263922	0.965757
H	2.264873	0.872951	1.522376
H	0.727803	1.028525	1.389988

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	0.958279
O1	H3	0.989500
H4	O11	0.959160
O5	H9	0.989343
O5	H6	0.960421
O7	H10	0.988178
O7	H8	0.959326
O11	H12	0.988731
O13	H14	0.958692
O13	H15	0.988712

Total SCF energy

	Value	Units
Total Energy	-381.39480622	Eh
Nuclear Repulsion	207.35015083	Eh
Electronic Energy	-588.74495705	Eh
One Electron Energy	-938.69659337	Eh
Two Electron Energy	349.95163632	Eh
Potential Energy	-760.55552794	Eh
Kinetic Energy	379.16072172	Eh
Virial Ratio	2.00589218

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.38686	0.04068	-0.34618
y	0.31813	-0.05359	0.26454
z	-0.27260	0.04024	-0.23236
μ [Debye]			1.25507

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39480622	Eh
Dispersion correction	-0.00397351	Eh
Final Single Point Energy	-381.36269171	Eh
Nuclear Repulsion	207.35015083	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF4_orca
O	-0.715297	0.538762	2.067101
H	-1.303180	1.267436	2.271027
H	-1.214355	-0.036917	1.436193
H	-2.182092	-1.849677	0.643557
O	1.609806	0.373129	-1.538043
H	1.571448	1.170470	-2.068372
O	-0.450488	-1.302131	-1.787656
H	-0.828372	-1.148570	-2.654373
H	1.642155	0.687052	-0.600797
H	0.338154	-0.710284	-1.724128
O	-2.034715	-0.961208	0.315340
H	-1.479518	-1.071538	-0.494937
O	1.589497	1.264445	0.965426
H	2.265216	0.873481	1.521272
H	0.728497	1.027492	1.389874

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	0.958206
O1	H3	0.989197
H4	O11	0.958553
O5	H9	0.988951
O5	H6	0.958370
O7	H10	0.988066
O7	H8	0.957902
O11	H12	0.988416
O13	H14	0.958339
O13	H15	0.988749

Total SCF energy

	Value	Units
Total Energy	-381.39481004	Eh
Nuclear Repulsion	207.41412008	Eh
Electronic Energy	-588.80893012	Eh
One Electron Energy	-938.81833196	Eh
Two Electron Energy	350.00940184	Eh
Potential Energy	-760.56735225	Eh
Kinetic Energy	379.17254221	Eh
Virial Ratio	2.00586084

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.38260	0.04058	-0.34201
y	0.31875	-0.05237	0.26638
z	-0.27054	0.03943	-0.23110
μ [Debye]			1.24870

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39481004	Eh
Dispersion correction	-0.00397473	Eh
Final Single Point Energy	-381.36270398	Eh
Nuclear Repulsion	207.41412008	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF4_orca
O	-0.714951	0.539008	2.065024
H	-1.302731	1.268845	2.265061
H	-1.213391	-0.038180	1.435390
H	-2.180207	-1.853316	0.642635
O	1.609403	0.372516	-1.536572
H	1.575179	1.169451	-2.066350
O	-0.451549	-1.301177	-1.786823
H	-0.832810	-1.142433	-2.650541
H	1.640911	0.685927	-0.599294
H	0.337288	-0.709754	-1.722442
O	-2.035788	-0.964246	0.315337
H	-1.479021	-1.072650	-0.494103
O	1.590388	1.265978	0.965125
H	2.265263	0.874118	1.521172
H	0.728781	1.027859	1.387919

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	0.958208
O1	H3	0.988953
H4	O11	0.958346
O5	H9	0.988792
O5	H6	0.957571
O7	H10	0.988023
O7	H8	0.957376
O11	H12	0.988400
O13	H14	0.958227
O13	H15	0.988849

Total SCF energy

	Value	Units
Total Energy	-381.39481552	Eh
Nuclear Repulsion	207.45103353	Eh
Electronic Energy	-588.84584905	Eh
One Electron Energy	-938.88569642	Eh
Two Electron Energy	350.03984737	Eh
Potential Energy	-760.57178036	Eh
Kinetic Energy	379.17696484	Eh
Virial Ratio	2.00584912

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.37934	0.04108	-0.33827
y	0.32105	-0.05150	0.26955
z	-0.27030	0.03941	-0.23088
μ [Debye]			1.24623

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39481552	Eh
Dispersion correction	-0.00397679	Eh
Final Single Point Energy	-381.36270647	Eh
Nuclear Repulsion	207.45103353	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF4_orca
O	-0.715233	0.539934	2.061807
H	-1.302715	1.271357	2.257030
H	-1.213749	-0.039870	1.434944
H	-2.178331	-1.858824	0.643115
O	1.608939	0.371156	-1.534057
H	1.581731	1.166756	-2.066374
O	-0.453200	-1.299281	-1.786409
H	-0.840012	-1.133297	-2.646398
H	1.642238	0.687173	-0.597715
H	0.335890	-0.708268	-1.721813
O	-2.036259	-0.969225	0.316120
H	-1.479271	-1.076630	-0.493461
O	1.591057	1.267197	0.965375
H	2.266080	0.875600	1.521470
H	0.729606	1.028173	1.387972

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	0.958241
O1	H3	0.988761
H4	O11	0.958382
O5	H9	0.988793
O5	H6	0.957643
O7	H10	0.987994
O7	H8	0.957473
O11	H12	0.988531
O13	H14	0.958251
O13	H15	0.988847

Total SCF energy

	Value	Units
Total Energy	-381.39482656	Eh
Nuclear Repulsion	207.48211904	Eh
Electronic Energy	-588.87694560	Eh
One Electron Energy	-938.94830921	Eh
Two Electron Energy	350.07136361	Eh
Potential Energy	-760.57199605	Eh
Kinetic Energy	379.17716949	Eh
Virial Ratio	2.00584860

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.37385	0.04164	-0.33221
y	0.32679	-0.05147	0.27532
z	-0.27210	0.04009	-0.23201
μ [Debye]			1.24520

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39482656	Eh
Dispersion correction	-0.00397723	Eh
Final Single Point Energy	-381.36270923	Eh
Nuclear Repulsion	207.48211904	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF4_orca
O	-0.715233	0.539934	2.061807
H	-1.302715	1.271357	2.257030
H	-1.213749	-0.039870	1.434944
H	-2.178331	-1.858824	0.643115
O	1.608939	0.371156	-1.534057
H	1.581731	1.166756	-2.066374
O	-0.453200	-1.299281	-1.786409
H	-0.840012	-1.133297	-2.646398
H	1.642238	0.687173	-0.597715
H	0.335890	-0.708268	-1.721813
O	-2.036259	-0.969225	0.316120
H	-1.479271	-1.076630	-0.493461
O	1.591057	1.267197	0.965375
H	2.266080	0.875600	1.521470
H	0.729606	1.028173	1.387972

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	0.958241
O1	H3	0.988761
H4	O11	0.958382
O5	H9	0.988793
O5	H6	0.957643
O7	H10	0.987994
O7	H8	0.957473
O11	H12	0.988531
O13	H14	0.958251
O13	H15	0.988847

Total SCF energy

	Value	Units
Total Energy	-381.39482174	Eh
Nuclear Repulsion	207.48211904	Eh
Electronic Energy	-588.87694078	Eh
One Electron Energy	-938.94801354	Eh
Two Electron Energy	350.07107277	Eh
Potential Energy	-760.57168814	Eh
Kinetic Energy	379.17686641	Eh
Virial Ratio	2.00584940

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.37385	0.04161	-0.33224
y	0.32679	-0.05152	0.27527
z	-0.27210	0.04010	-0.23200
μ [Debye]			1.24519

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39482174	Eh
Dispersion correction	-0.00397723	Eh
Final Single Point Energy	-381.3627044	Eh
Nuclear Repulsion	207.48211904	Eh

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