/6H2O/6Agua-solo/gas CONF16_orca

Title:	/6H2O/6Agua-solo/gas CONF16_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/499022
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 )
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 CONF16_orca
O	-0.993182	-2.200668	-0.645538
H	-0.415236	-1.610328	-1.173710
H	-0.531082	-3.039319	-0.602426
H	-0.625315	1.013080	1.518747
H	-1.013654	-1.392521	0.898356
H	0.164383	0.485363	-1.690154
O	-0.635403	1.847545	-1.375616
H	-0.493942	1.957977	-0.397018
O	2.027693	-0.006792	0.863695
H	1.775908	-0.168917	-0.055673
H	-1.585661	1.782578	-1.495689
H	1.462851	-0.595017	1.373531
O	-0.873530	-0.900945	1.735451
H	-1.456008	-1.292972	2.385439
O	-0.159778	1.813285	1.226231
H	0.764203	1.513205	1.209729
O	0.666033	-0.376074	-1.760504
H	1.092886	-0.376078	-2.618340

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	0.980555
O1	H3	0.958504
H4	O15	0.970885
H5	O13	0.980821
H6	O17	0.999338
O7	H8	0.994917
O7	H11	0.960015
O9	H10	0.966911
O9	H12	0.961763
O13	H14	0.956792
O15	H16	0.971628
O17	H18	0.958168

Total SCF energy

	Value	Units
Total Energy	-457.67797600	Eh
Nuclear Repulsion	299.10168900	Eh
Electronic Energy	-756.77966501	Eh
One Electron Energy	-1226.55141848	Eh
Two Electron Energy	469.77175347	Eh
Potential Energy	-912.63408606	Eh
Kinetic Energy	454.95611006	Eh
Virial Ratio	2.00598270

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.76938	0.06765	-0.70173
y	-1.72769	0.26542	-1.46227
z	-0.61149	-0.03527	-0.64676
μ [Debye]			4.43829

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.677976	Eh
Dispersion correction	-0.00596526	Eh
Final Single Point Energy	-457.63679713	Eh
Nuclear Repulsion	299.101689	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF16_orca
O	-0.992426	-2.199330	-0.644086
H	-0.415214	-1.610362	-1.174372
H	-0.532150	-3.039107	-0.602246
H	-0.625850	1.011187	1.518647
H	-1.007851	-1.398281	0.901639
H	0.163656	0.486094	-1.691496
O	-0.634586	1.848649	-1.376160
H	-0.494218	1.958918	-0.397719
O	2.026490	-0.008741	0.863326
H	1.774561	-0.171004	-0.055809
H	-1.583828	1.787625	-1.497984
H	1.460118	-0.595637	1.372933
O	-0.870510	-0.901525	1.736473
H	-1.455466	-1.290162	2.387121
O	-0.162809	1.812330	1.224650
H	0.761694	1.513913	1.210750
O	0.665761	-0.375018	-1.760727
H	1.093797	-0.376146	-2.618428

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	0.980439
O1	H3	0.958556
H4	O15	0.970913
H5	O13	0.981110
H6	O17	0.999208
O7	H8	0.994590
O7	H11	0.958971
O9	H10	0.966751
O9	H12	0.961729
O13	H14	0.957369
O15	H16	0.971572
O17	H18	0.958576

Total SCF energy

	Value	Units
Total Energy	-457.67801249	Eh
Nuclear Repulsion	299.15858839	Eh
Electronic Energy	-756.83660088	Eh
One Electron Energy	-1226.67012784	Eh
Two Electron Energy	469.83352696	Eh
Potential Energy	-912.63566718	Eh
Kinetic Energy	454.95765469	Eh
Virial Ratio	2.00597936

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.76959	0.06507	-0.70452
y	-1.72772	0.26529	-1.46243
z	-0.61088	-0.03634	-0.64722
μ [Debye]			4.44193

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67801249	Eh
Dispersion correction	-0.0059658	Eh
Final Single Point Energy	-457.63680385	Eh
Nuclear Repulsion	299.15858839	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF16_orca
O	-0.989886	-2.198497	-0.636808
H	-0.417289	-1.609667	-1.172121
H	-0.531542	-3.039661	-0.600759
H	-0.627551	1.002847	1.513422
H	-1.000578	-1.397466	0.904098
H	0.164046	0.489455	-1.693860
O	-0.631337	1.853133	-1.377533
H	-0.495853	1.959393	-0.398430
O	2.024078	-0.015261	0.863211
H	1.769197	-0.174070	-0.055507
H	-1.578647	1.801842	-1.506187
H	1.452673	-0.598046	1.371912
O	-0.854740	-0.908960	1.743242
H	-1.453632	-1.286716	2.389264
O	-0.170992	1.809350	1.223059
H	0.754842	1.515582	1.210532
O	0.662932	-0.373419	-1.762444
H	1.095450	-0.376438	-2.618582

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	0.980382
O1	H3	0.958611
H4	O15	0.971187
H5	O13	0.981870
H6	O17	0.999071
O7	H8	0.994128
O7	H11	0.957381
O9	H10	0.966554
O9	H12	0.961727
O13	H14	0.958497
O15	H16	0.971404
O17	H18	0.959194

Total SCF energy

	Value	Units
Total Energy	-457.67808979	Eh
Nuclear Repulsion	299.23833582	Eh
Electronic Energy	-756.91642561	Eh
One Electron Energy	-1226.82629508	Eh
Two Electron Energy	469.90986947	Eh
Potential Energy	-912.63607121	Eh
Kinetic Energy	454.95798142	Eh
Virial Ratio	2.00597881

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.78990	0.06177	-0.72814
y	-1.70271	0.25828	-1.44443
z	-0.63398	-0.03263	-0.66662
μ [Debye]			4.44701

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67808979	Eh
Dispersion correction	-0.00597037	Eh
Final Single Point Energy	-457.63680443	Eh
Nuclear Repulsion	299.23833582	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF16_orca
O	-0.989938	-2.198350	-0.635550
H	-0.417069	-1.609063	-1.170024
H	-0.531757	-3.039567	-0.599929
H	-0.628062	1.000254	1.512246
H	-0.997325	-1.401262	0.906190
H	0.163189	0.490083	-1.695265
O	-0.629361	1.855555	-1.378801
H	-0.496641	1.959115	-0.398830
O	2.021997	-0.015927	0.863574
H	1.767649	-0.175999	-0.055157
H	-1.577012	1.808289	-1.511160
H	1.451840	-0.599602	1.372770
O	-0.853834	-0.908860	1.743467
H	-1.449760	-1.287320	2.391059
O	-0.173232	1.808256	1.222902
H	0.753359	1.516924	1.211226
O	0.661655	-0.373061	-1.763524
H	1.095476	-0.376067	-2.618685

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	0.980357
O1	H3	0.958564
H4	O15	0.971317
H5	O13	0.981877
H6	O17	0.999072
O7	H8	0.994325
O7	H11	0.958016
O9	H10	0.966635
O9	H12	0.961788
O13	H14	0.957985
O15	H16	0.971381
O17	H18	0.958911

Total SCF energy

	Value	Units
Total Energy	-457.67811311	Eh
Nuclear Repulsion	299.24850480	Eh
Electronic Energy	-756.92661792	Eh
One Electron Energy	-1226.85046106	Eh
Two Electron Energy	469.92384314	Eh
Potential Energy	-912.63596035	Eh
Kinetic Energy	454.95784724	Eh
Virial Ratio	2.00597916

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.78299	0.05985	-0.72314
y	-1.70587	0.25819	-1.44769
z	-0.63234	-0.03297	-0.66531
μ [Debye]			4.44733

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67811311	Eh
Dispersion correction	-0.0059701	Eh
Final Single Point Energy	-457.6368117	Eh
Nuclear Repulsion	299.2485048	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF16_orca
O	-0.989125	-2.198665	-0.631186
H	-0.418667	-1.608251	-1.167070
H	-0.530447	-3.039635	-0.598516
H	-0.630666	0.992170	1.510596
H	-0.992509	-1.408017	0.910576
H	0.160610	0.491313	-1.699024
O	-0.623652	1.862064	-1.383373
H	-0.495737	1.961149	-0.401716
O	2.020989	-0.019210	0.864349
H	1.763243	-0.177860	-0.053857
H	-1.572338	1.826354	-1.523036
H	1.448881	-0.599076	1.376109
O	-0.848840	-0.911649	1.745409
H	-1.440488	-1.289198	2.395915
O	-0.180043	1.802824	1.221201
H	0.748844	1.518857	1.214077
O	0.657147	-0.373056	-1.765555
H	1.093976	-0.376716	-2.618393

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	0.980399
O1	H3	0.958480
H4	O15	0.971581
H5	O13	0.981819
H6	O17	0.999054
O7	H8	0.994902
O7	H11	0.959576
O9	H10	0.966801
O9	H12	0.962003
O13	H14	0.956948
O15	H16	0.971349
O17	H18	0.958210

Total SCF energy

	Value	Units
Total Energy	-457.67814079	Eh
Nuclear Repulsion	299.23658833	Eh
Electronic Energy	-756.91472912	Eh
One Electron Energy	-1226.83417819	Eh
Two Electron Energy	469.91944907	Eh
Potential Energy	-912.63385818	Eh
Kinetic Energy	454.95571739	Eh
Virial Ratio	2.00598393

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.78096	0.05546	-0.72550
y	-1.69263	0.25462	-1.43800
z	-0.62929	-0.03393	-0.66322
μ [Debye]			4.42745

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67814079	Eh
Dispersion correction	-0.00596813	Eh
Final Single Point Energy	-457.63681464	Eh
Nuclear Repulsion	299.23658833	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF16_orca
O	-0.989299	-2.199514	-0.629901
H	-0.419979	-1.608253	-1.166131
H	-0.529559	-3.039965	-0.598174
H	-0.632196	0.989527	1.507117
H	-0.991694	-1.408807	0.911585
H	0.160491	0.493016	-1.699529
O	-0.621388	1.865472	-1.384698
H	-0.496500	1.961502	-0.402471
O	2.020424	-0.019081	0.865285
H	1.763586	-0.178657	-0.052872
H	-1.569261	1.832124	-1.526982
H	1.449492	-0.599968	1.376959
O	-0.847532	-0.912735	1.746616
H	-1.437076	-1.291762	2.398516
O	-0.182155	1.801649	1.220941
H	0.746984	1.519350	1.213535
O	0.654365	-0.372892	-1.765450
H	1.092475	-0.377609	-2.617842

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	0.980437
O1	H3	0.958502
H4	O15	0.971584
H5	O13	0.981910
H6	O17	0.999026
O7	H8	0.994781
O7	H11	0.959072
O9	H10	0.966666
O9	H12	0.961875
O13	H14	0.957182
O15	H16	0.971106
O17	H18	0.958402

Total SCF energy

	Value	Units
Total Energy	-457.67813412	Eh
Nuclear Repulsion	299.21309857	Eh
Electronic Energy	-756.89123269	Eh
One Electron Energy	-1226.78702996	Eh
Two Electron Energy	469.89579727	Eh
Potential Energy	-912.63502840	Eh
Kinetic Energy	454.95689428	Eh
Virial Ratio	2.00598131

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.77581	0.05437	-0.72144
y	-1.69410	0.25443	-1.43967
z	-0.63415	-0.03245	-0.66660
μ [Debye]			4.42995

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67813412	Eh
Dispersion correction	-0.00596708	Eh
Final Single Point Energy	-457.63681751	Eh
Nuclear Repulsion	299.21309857	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF16_orca
O	-0.989299	-2.199514	-0.629901
H	-0.419979	-1.608253	-1.166131
H	-0.529559	-3.039965	-0.598174
H	-0.632196	0.989527	1.507117
H	-0.991694	-1.408807	0.911585
H	0.160491	0.493016	-1.699529
O	-0.621388	1.865472	-1.384698
H	-0.496500	1.961502	-0.402471
O	2.020424	-0.019081	0.865285
H	1.763586	-0.178657	-0.052872
H	-1.569261	1.832124	-1.526982
H	1.449492	-0.599968	1.376959
O	-0.847532	-0.912735	1.746616
H	-1.437076	-1.291762	2.398516
O	-0.182155	1.801649	1.220941
H	0.746984	1.519350	1.213535
O	0.654365	-0.372892	-1.765450
H	1.092475	-0.377609	-2.617842

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	0.980437
O1	H3	0.958502
H4	O15	0.971584
H5	O13	0.981910
H6	O17	0.999026
O7	H8	0.994781
O7	H11	0.959072
O9	H10	0.966666
O9	H12	0.961875
O13	H14	0.957182
O15	H16	0.971106
O17	H18	0.958402

Total SCF energy

	Value	Units
Total Energy	-457.67813608	Eh
Nuclear Repulsion	299.21309857	Eh
Electronic Energy	-756.89123464	Eh
One Electron Energy	-1226.78710190	Eh
Two Electron Energy	469.89586725	Eh
Potential Energy	-912.63515467	Eh
Kinetic Energy	454.95701859	Eh
Virial Ratio	2.00598104

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.77581	0.05432	-0.72150
y	-1.69410	0.25441	-1.43969
z	-0.63415	-0.03238	-0.66653
μ [Debye]			4.42998

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67813608	Eh
Dispersion correction	-0.00596708	Eh
Final Single Point Energy	-457.63681947	Eh
Nuclear Repulsion	299.21309857	Eh

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