/6H2O/6Agua-solo/gas CONF26_orca

Title:	/6H2O/6Agua-solo/gas CONF26_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/499044
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF26_orca
O	-0.906316	-1.402914	1.750380
H	-1.310164	-0.643253	1.246394
H	-1.520694	-2.132744	1.659227
H	0.945220	1.683853	-0.104807
H	0.021070	-0.006541	-1.952166
H	2.077689	-1.622423	1.536225
O	-1.845902	0.579812	0.306309
H	-1.705481	0.312711	-0.620563
O	1.607099	0.204024	-0.990682
H	2.421436	0.138649	-1.491531
H	-1.216285	1.311628	0.429356
H	1.613777	-0.544735	-0.329781
O	-0.898764	-0.019929	-2.270080
H	-0.998240	0.775321	-2.795824
O	0.399044	2.310591	0.400071
H	0.786962	2.344243	1.275553
O	1.498955	-1.706526	0.776544
H	0.573067	-1.668041	1.143431

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	0.958343
O1	H2	0.997086
H4	O15	0.972631
H5	O13	0.973316
H6	O17	0.958708
O7	H11	0.973197
O7	H8	0.974758
O9	H10	0.958263
O9	H12	0.998737
O13	H14	0.958501
O15	H16	0.958166
O17	H18	0.996672

Total SCF energy

	Value	Units
Total Energy	-457.67853191	Eh
Nuclear Repulsion	296.80500558	Eh
Electronic Energy	-754.48353749	Eh
One Electron Energy	-1222.11278679	Eh
Two Electron Energy	467.62924931	Eh
Potential Energy	-912.65558529	Eh
Kinetic Energy	454.97705338	Eh
Virial Ratio	2.00593761

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.64818	-0.14687	1.50131
y	0.01544	-0.04229	-0.02685
z	0.04198	-0.03705	0.00493
μ [Debye]			3.81666

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67853191	Eh
Dispersion correction	-0.00577573	Eh
Final Single Point Energy	-457.63745374	Eh
Nuclear Repulsion	296.80500558	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF26_orca
O	-0.905709	-1.401111	1.749679
H	-1.312064	-0.642634	1.245846
H	-1.519498	-2.131711	1.660594
H	0.945153	1.687550	-0.106126
H	0.019761	-0.009375	-1.949873
H	2.077811	-1.627104	1.532301
O	-1.846231	0.581865	0.307387
H	-1.707601	0.312854	-0.619325
O	1.609023	0.203883	-0.991892
H	2.425172	0.140791	-1.490938
H	-1.218261	1.315544	0.428260
H	1.617308	-0.542637	-0.327814
O	-0.899208	-0.022769	-2.268688
H	-0.996304	0.771851	-2.795934
O	0.398741	2.312206	0.400917
H	0.784527	2.341122	1.277244
O	1.497492	-1.707013	0.773595
H	0.572361	-1.669589	1.142838

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	0.958358
O1	H2	0.997126
H4	O15	0.972550
H5	O13	0.972793
H6	O17	0.958536
O7	H11	0.973263
O7	H8	0.974875
O9	H10	0.958711
O9	H12	0.999180
O13	H14	0.958560
O15	H16	0.957923
O17	H18	0.996799

Total SCF energy

	Value	Units
Total Energy	-457.67850327	Eh
Nuclear Repulsion	296.77335741	Eh
Electronic Energy	-754.45186068	Eh
One Electron Energy	-1222.05436346	Eh
Two Electron Energy	467.60250278	Eh
Potential Energy	-912.65505281	Eh
Kinetic Energy	454.97654953	Eh
Virial Ratio	2.00593867

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.64820	-0.14865	1.49955
y	0.01044	-0.04145	-0.03101
z	0.04585	-0.03570	0.01015
μ [Debye]			3.81245

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67850327	Eh
Dispersion correction	-0.00577326	Eh
Final Single Point Energy	-457.63746231	Eh
Nuclear Repulsion	296.77335741	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF26_orca
O	-0.904407	-1.398887	1.749195
H	-1.311001	-0.638642	1.247882
H	-1.519531	-2.128418	1.660383
H	0.944027	1.691759	-0.105716
H	0.020287	-0.013554	-1.947180
H	2.077249	-1.631360	1.527967
O	-1.847934	0.584178	0.308680
H	-1.709716	0.312896	-0.617415
O	1.613605	0.206059	-0.990632
H	2.429808	0.143630	-1.490155
H	-1.220198	1.318270	0.428595
H	1.617067	-0.546866	-0.333087
O	-0.898364	-0.027308	-2.265861
H	-0.993303	0.765781	-2.795912
O	0.397754	2.315417	0.402321
H	0.779557	2.337994	1.280463
O	1.496379	-1.708077	0.769505
H	0.571195	-1.669154	1.139055

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	0.958374
O1	H2	0.997299
H4	O15	0.972350
H5	O13	0.972454
H6	O17	0.958415
O7	H11	0.973305
O7	H8	0.974859
O9	H10	0.958962
O9	H12	0.999637
O13	H14	0.958623
O15	H16	0.957819
O17	H18	0.997019

Total SCF energy

	Value	Units
Total Energy	-457.67845326	Eh
Nuclear Repulsion	296.71832709	Eh
Electronic Energy	-754.39678035	Eh
One Electron Energy	-1221.94296560	Eh
Two Electron Energy	467.54618525	Eh
Potential Energy	-912.65350387	Eh
Kinetic Energy	454.97505061	Eh
Virial Ratio	2.00594187

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.64090	-0.14971	1.49119
y	-0.00036	-0.03935	-0.03971
z	0.04034	-0.03323	0.00711
μ [Debye]			3.79168

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67845326	Eh
Dispersion correction	-0.00577171	Eh
Final Single Point Energy	-457.63746547	Eh
Nuclear Repulsion	296.71832709	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF26_orca
O	-0.903601	-1.396993	1.749102
H	-1.309016	-0.635378	1.248839
H	-1.520229	-2.125286	1.660419
H	0.943192	1.691763	-0.103419
H	0.021939	-0.016526	-1.947370
H	2.076406	-1.636621	1.524213
O	-1.849590	0.585722	0.309085
H	-1.710070	0.313841	-0.616422
O	1.614713	0.206777	-0.990721
H	2.430800	0.145088	-1.489912
H	-1.220624	1.318529	0.429638
H	1.620595	-0.543483	-0.330342
O	-0.897648	-0.031041	-2.263993
H	-0.993174	0.760559	-2.796139
O	0.396845	2.316505	0.402978
H	0.776505	2.337564	1.282249
O	1.495346	-1.710202	0.765423
H	0.570088	-1.667104	1.134477

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	0.958387
O1	H2	0.997337
H4	O15	0.972232
H5	O13	0.972677
H6	O17	0.958544
O7	H11	0.973210
O7	H8	0.974653
O9	H10	0.958642
O9	H12	0.999512
O13	H14	0.958611
O15	H16	0.957968
O17	H18	0.997076

Total SCF energy

	Value	Units
Total Energy	-457.67844370	Eh
Nuclear Repulsion	296.71595792	Eh
Electronic Energy	-754.39440162	Eh
One Electron Energy	-1221.93402451	Eh
Two Electron Energy	467.53962289	Eh
Potential Energy	-912.65428381	Eh
Kinetic Energy	454.97584011	Eh
Virial Ratio	2.00594010

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.64331	-0.15078	1.49254
y	0.00117	-0.03973	-0.03855
z	0.04369	-0.03368	0.01001
μ [Debye]			3.79508

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.6784437	Eh
Dispersion correction	-0.00577244	Eh
Final Single Point Energy	-457.63746842	Eh
Nuclear Repulsion	296.71595792	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF26_orca
O	-0.903601	-1.396993	1.749102
H	-1.309016	-0.635378	1.248839
H	-1.520229	-2.125286	1.660419
H	0.943192	1.691763	-0.103419
H	0.021939	-0.016526	-1.947370
H	2.076406	-1.636621	1.524213
O	-1.849590	0.585722	0.309085
H	-1.710070	0.313841	-0.616422
O	1.614713	0.206777	-0.990721
H	2.430800	0.145088	-1.489912
H	-1.220624	1.318529	0.429638
H	1.620595	-0.543483	-0.330342
O	-0.897648	-0.031041	-2.263993
H	-0.993174	0.760559	-2.796139
O	0.396845	2.316505	0.402978
H	0.776505	2.337564	1.282249
O	1.495346	-1.710202	0.765423
H	0.570088	-1.667104	1.134477

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	0.958387
O1	H2	0.997337
H4	O15	0.972232
H5	O13	0.972677
H6	O17	0.958544
O7	H11	0.973210
O7	H8	0.974653
O9	H10	0.958642
O9	H12	0.999512
O13	H14	0.958611
O15	H16	0.957968
O17	H18	0.997076

Total SCF energy

	Value	Units
Total Energy	-457.67843761	Eh
Nuclear Repulsion	296.71595792	Eh
Electronic Energy	-754.39439553	Eh
One Electron Energy	-1221.93371340	Eh
Two Electron Energy	467.53931788	Eh
Potential Energy	-912.65390691	Eh
Kinetic Energy	454.97546931	Eh
Virial Ratio	2.00594091

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.64331	-0.15082	1.49250
y	0.00117	-0.03977	-0.03860
z	0.04369	-0.03374	0.00995
μ [Debye]			3.79498

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67843761	Eh
Dispersion correction	-0.00577244	Eh
Final Single Point Energy	-457.63746234	Eh
Nuclear Repulsion	296.71595792	Eh

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