/6H2O/6Agua-solo/gas CONF57_orca

Title:	/6H2O/6Agua-solo/gas CONF57_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/499099
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H12O6
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]

18
/6H2O/6Agua-solo/gas CONF57_orca
O	-1.597462	-1.869588	-0.940132
H	-1.191745	-1.884886	-0.037818
H	-1.432749	-2.741363	-1.303789
H	-0.767181	2.413975	1.319748
H	0.272946	-1.269786	1.566690
H	-1.337560	0.532876	-2.764424
O	1.132853	1.491677	-1.014345
H	1.727652	1.919363	-1.630811
O	1.380022	-0.024924	1.730714
H	1.802708	0.067296	0.870998
H	0.499187	0.963058	-1.559347
H	0.937717	0.839619	1.840687
O	-0.404758	-1.974056	1.415443
H	-0.929938	-2.019544	2.214457
O	0.189488	2.451086	1.357093
H	0.491879	2.300793	0.440008
O	-0.572065	0.055136	-2.442225
H	-0.935933	-0.686744	-1.895738

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	0.989450
O1	H3	0.958837
H4	O15	0.958117
H5	O13	0.989017
H6	O17	0.958139
O7	H11	0.988938
O7	H8	0.957461
O9	H12	0.977324
O9	H10	0.962434
O13	H14	0.957239
O15	H16	0.977278
O17	H18	0.990673

Total SCF energy

	Value	Units
Total Energy	-457.67419234	Eh
Nuclear Repulsion	284.45577404	Eh
Electronic Energy	-742.12996638	Eh
One Electron Energy	-1197.50628729	Eh
Two Electron Energy	455.37632090	Eh
Potential Energy	-912.66528417	Eh
Kinetic Energy	454.99109183	Eh
Virial Ratio	2.00589704

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.93156	0.13021	-0.80135
y	0.14649	-0.06474	0.08175
z	-0.95924	0.17141	-0.78783
μ [Debye]			2.86392

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67419234	Eh
Dispersion correction	-0.00517237	Eh
Final Single Point Energy	-457.63480384	Eh
Nuclear Repulsion	284.45577404	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF57_orca
O	-1.597087	-1.869464	-0.939083
H	-1.191893	-1.886650	-0.036641
H	-1.433525	-2.740700	-1.303660
H	-0.769725	2.412856	1.318832
H	0.273876	-1.271804	1.565308
H	-1.338441	0.534744	-2.762476
O	1.131153	1.494988	-1.015367
H	1.730338	1.920317	-1.629618
O	1.378339	-0.025529	1.730715
H	1.809400	0.062437	0.874620
H	0.502984	0.960596	-1.561591
H	0.936956	0.840053	1.834210
O	-0.404890	-1.975976	1.416346
H	-0.930236	-2.017364	2.215972
O	0.186918	2.453521	1.356900
H	0.490820	2.302105	0.440350
O	-0.572844	0.056887	-2.440435
H	-0.937052	-0.687031	-1.897085

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	0.989383
O1	H3	0.958499
H4	O15	0.958263
H5	O13	0.989329
H6	O17	0.958226
O7	H11	0.989208
O7	H8	0.957722
O9	H12	0.977119
O9	H10	0.962523
O13	H14	0.957655
O15	H16	0.977419
O17	H18	0.990601

Total SCF energy

	Value	Units
Total Energy	-457.67413099	Eh
Nuclear Repulsion	284.40064654	Eh
Electronic Energy	-742.07477753	Eh
One Electron Energy	-1197.39855683	Eh
Two Electron Energy	455.32377930	Eh
Potential Energy	-912.66218798	Eh
Kinetic Energy	454.98805698	Eh
Virial Ratio	2.00590361

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.91533	0.12754	-0.78779
y	0.13376	-0.06297	0.07080
z	-0.96548	0.17319	-0.79229
μ [Debye]			2.84561

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67413099	Eh
Dispersion correction	-0.00516949	Eh
Final Single Point Energy	-457.63479679	Eh
Nuclear Repulsion	284.40064654	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF57_orca
O	-1.596767	-1.869348	-0.938284
H	-1.191640	-1.887578	-0.035795
H	-1.434694	-2.740576	-1.303200
H	-0.770757	2.411129	1.317168
H	0.273013	-1.272659	1.565021
H	-1.338206	0.535297	-2.760124
O	1.133573	1.494072	-1.015784
H	1.731105	1.921911	-1.629979
O	1.377186	-0.026584	1.730703
H	1.815204	0.058528	0.877880
H	0.498911	0.966805	-1.561710
H	0.935358	0.839272	1.829529
O	-0.404725	-1.978318	1.417377
H	-0.931145	-2.016364	2.216691
O	0.185921	2.453570	1.354794
H	0.489595	2.303316	0.437918
O	-0.571836	0.057501	-2.439684
H	-0.934987	-0.685982	-1.895155

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	0.989417
O1	H3	0.958368
H4	O15	0.958358
H5	O13	0.989486
H6	O17	0.958276
O7	H11	0.989364
O7	H8	0.957771
O9	H12	0.977080
O9	H10	0.962502
O13	H14	0.957846
O15	H16	0.977474
O17	H18	0.990534

Total SCF energy

	Value	Units
Total Energy	-457.67410882	Eh
Nuclear Repulsion	284.38662243	Eh
Electronic Energy	-742.06073125	Eh
One Electron Energy	-1197.37257326	Eh
Two Electron Energy	455.31184201	Eh
Potential Energy	-912.66244987	Eh
Kinetic Energy	454.98834105	Eh
Virial Ratio	2.00590294

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.91972	0.12906	-0.79066
y	0.14260	-0.06483	0.07777
z	-0.96554	0.17267	-0.79286
μ [Debye]			2.85296

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67410882	Eh
Dispersion correction	-0.0051689	Eh
Final Single Point Energy	-457.63480099	Eh
Nuclear Repulsion	284.38662243	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF57_orca
O	-1.596767	-1.869348	-0.938284
H	-1.191640	-1.887578	-0.035795
H	-1.434694	-2.740576	-1.303200
H	-0.770757	2.411129	1.317168
H	0.273013	-1.272659	1.565021
H	-1.338206	0.535297	-2.760124
O	1.133573	1.494072	-1.015784
H	1.731105	1.921911	-1.629979
O	1.377186	-0.026584	1.730703
H	1.815204	0.058528	0.877880
H	0.498911	0.966805	-1.561710
H	0.935358	0.839272	1.829529
O	-0.404725	-1.978318	1.417377
H	-0.931145	-2.016364	2.216691
O	0.185921	2.453570	1.354794
H	0.489595	2.303316	0.437918
O	-0.571836	0.057501	-2.439684
H	-0.934987	-0.685982	-1.895155

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	0.989417
O1	H3	0.958368
H4	O15	0.958358
H5	O13	0.989486
H6	O17	0.958276
O7	H11	0.989364
O7	H8	0.957771
O9	H12	0.977080
O9	H10	0.962502
O13	H14	0.957846
O15	H16	0.977474
O17	H18	0.990534

Total SCF energy

	Value	Units
Total Energy	-457.67410108	Eh
Nuclear Repulsion	284.38662243	Eh
Electronic Energy	-742.06072351	Eh
One Electron Energy	-1197.37212034	Eh
Two Electron Energy	455.31139684	Eh
Potential Energy	-912.66196813	Eh
Kinetic Energy	454.98786705	Eh
Virial Ratio	2.00590397

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.91972	0.12914	-0.79058
y	0.14260	-0.06493	0.07766
z	-0.96554	0.17266	-0.79288
μ [Debye]			2.85282

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67410108	Eh
Dispersion correction	-0.0051689	Eh
Final Single Point Energy	-457.63479325	Eh
Nuclear Repulsion	284.38662243	Eh

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