/6H2O/6Agua-solo/gas CONF5

Title:	/6H2O/6Agua-solo/gas CONF5_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/499097
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF5_orca
O	-1.159032	-1.223054	0.919584
H	-1.612543	-1.566644	1.688310
H	-1.127005	-0.246532	1.019185
H	-0.293849	1.145816	-1.225294
H	-1.203292	-2.376992	-2.040468
H	1.921188	0.636578	1.051618
O	-0.818620	1.460021	1.000677
H	-1.336834	2.087581	1.506039
O	1.781608	-0.687538	-0.008598
H	1.109618	-1.241658	0.402104
H	0.126523	1.573007	1.277939
H	1.312485	-0.272789	-0.767150
O	-1.655605	-1.571064	-1.781379
H	-1.624420	-1.562100	-0.808283
O	0.150376	0.545949	-1.833929
H	-0.508666	-0.152160	-2.010524
O	1.758498	1.460872	1.575772
H	2.296875	2.138890	1.162455

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	0.982111
O1	H2	0.956382
H4	O15	0.963127
H5	O13	0.959809
H6	O17	0.990286
O7	H8	0.958002
O7	H11	0.991431
O9	H10	0.962962
O9	H12	0.983613
O13	H14	0.973637
O15	H16	0.976155
O17	H18	0.959369

Total SCF energy

	Value	Units
Total Energy	-457.67837673	Eh
Nuclear Repulsion	299.44951417	Eh
Electronic Energy	-757.12789090	Eh
One Electron Energy	-1227.26526533	Eh
Two Electron Energy	470.13737443	Eh
Potential Energy	-912.63270490	Eh
Kinetic Energy	454.95432817	Eh
Virial Ratio	2.00598752

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.87762	0.08144	-0.79617
y	0.16033	-0.00073	0.15960
z	1.25826	-0.10184	1.15642
μ [Debye]			3.59164

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67837673	Eh
Dispersion correction	-0.00607041	Eh
Final Single Point Energy	-457.63692065	Eh
Nuclear Repulsion	299.44951417	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF5_orca
O	-1.151969	-1.224471	0.922264
H	-1.614635	-1.564785	1.688616
H	-1.125100	-0.246789	1.016467
H	-0.293465	1.149894	-1.231157
H	-1.207603	-2.375252	-2.043583
H	1.918123	0.633799	1.055288
O	-0.819314	1.461586	0.998286
H	-1.337610	2.086643	1.506729
O	1.782744	-0.684313	-0.007868
H	1.112654	-1.241019	0.402398
H	0.126422	1.572559	1.275892
H	1.312316	-0.274110	-0.767503
O	-1.657661	-1.571061	-1.778959
H	-1.620591	-1.564026	-0.805286
O	0.150957	0.545911	-1.834817
H	-0.509683	-0.151656	-2.007820
O	1.755115	1.460226	1.576303
H	2.296612	2.135036	1.162807

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	0.982577
O1	H2	0.957689
H4	O15	0.962659
H5	O13	0.958802
H6	O17	0.990459
O7	H8	0.958040
O7	H11	0.991865
O9	H10	0.962944
O9	H12	0.983165
O13	H14	0.974404
O15	H16	0.976204
O17	H18	0.958940

Total SCF energy

	Value	Units
Total Energy	-457.67840435	Eh
Nuclear Repulsion	299.49435158	Eh
Electronic Energy	-757.17275594	Eh
One Electron Energy	-1227.35735168	Eh
Two Electron Energy	470.18459574	Eh
Potential Energy	-912.63263959	Eh
Kinetic Energy	454.95423524	Eh
Virial Ratio	2.00598779

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.88422	0.08584	-0.79838
y	0.15360	-0.00147	0.15214
z	1.25056	-0.10192	1.14864
μ [Debye]			3.57656

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67840435	Eh
Dispersion correction	-0.00607154	Eh
Final Single Point Energy	-457.63694072	Eh
Nuclear Repulsion	299.49435158	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF5_orca
O	-1.142650	-1.225826	0.924599
H	-1.615563	-1.562266	1.688231
H	-1.113317	-0.247679	1.018706
H	-0.290533	1.155534	-1.242395
H	-1.218760	-2.372593	-2.049171
H	1.912522	0.631157	1.053296
O	-0.820989	1.464394	0.992123
H	-1.339173	2.084122	1.507272
O	1.786016	-0.683113	-0.005845
H	1.115006	-1.240127	0.402452
H	0.126404	1.573726	1.268131
H	1.315355	-0.269177	-0.762730
O	-1.661630	-1.569461	-1.772970
H	-1.615329	-1.568006	-0.798784
O	0.152441	0.543736	-1.838578
H	-0.512565	-0.151016	-2.006057
O	1.747501	1.454962	1.578799
H	2.292586	2.129781	1.170975

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	0.983101
O1	H2	0.959152
H4	O15	0.962267
H5	O13	0.957832
H6	O17	0.990979
O7	H8	0.958100
O7	H11	0.992818
O9	H10	0.962925
O9	H12	0.982721
O13	H14	0.975287
O15	H16	0.976198
O17	H18	0.958550

Total SCF energy

	Value	Units
Total Energy	-457.67844820	Eh
Nuclear Repulsion	299.59214874	Eh
Electronic Energy	-757.27059694	Eh
One Electron Energy	-1227.55146730	Eh
Two Electron Energy	470.28087036	Eh
Potential Energy	-912.63174750	Eh
Kinetic Energy	454.95329930	Eh
Virial Ratio	2.00598995

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.88625	0.09100	-0.79525
y	0.16154	-0.00766	0.15388
z	1.24327	-0.10181	1.14146
μ [Debye]			3.55762

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.6784482	Eh
Dispersion correction	-0.00607463	Eh
Final Single Point Energy	-457.63695026	Eh
Nuclear Repulsion	299.59214874	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF5_orca
O	-1.138144	-1.225469	0.925309
H	-1.613029	-1.560268	1.687824
H	-1.113657	-0.246802	1.015706
H	-0.290990	1.156459	-1.245352
H	-1.223989	-2.372054	-2.049764
H	1.910989	0.630124	1.054129
O	-0.820907	1.465247	0.989757
H	-1.340666	2.082128	1.506706
O	1.786829	-0.681609	-0.005461
H	1.117530	-1.241232	0.402336
H	0.125569	1.573279	1.269790
H	1.315894	-0.270863	-0.764068
O	-1.662941	-1.567553	-1.769990
H	-1.613313	-1.567572	-0.796198
O	0.152882	0.543667	-1.840043
H	-0.511304	-0.152162	-2.006331
O	1.745024	1.453941	1.579928
H	2.291540	2.128888	1.173774

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	0.983138
O1	H2	0.958663
H4	O15	0.962390
H5	O13	0.958214
H6	O17	0.991304
O7	H8	0.958086
O7	H11	0.992928
O9	H10	0.963036
O9	H12	0.982841
O13	H14	0.975056
O15	H16	0.976203
O17	H18	0.958746

Total SCF energy

	Value	Units
Total Energy	-457.67848328	Eh
Nuclear Repulsion	299.66157485	Eh
Electronic Energy	-757.34005813	Eh
One Electron Energy	-1227.69577820	Eh
Two Electron Energy	470.35572007	Eh
Potential Energy	-912.63170086	Eh
Kinetic Energy	454.95321758	Eh
Virial Ratio	2.00599021

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.89138	0.09308	-0.79830
y	0.15272	-0.00736	0.14536
z	1.23985	-0.10107	1.13878
μ [Debye]			3.55419

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67848328	Eh
Dispersion correction	-0.00607595	Eh
Final Single Point Energy	-457.6369592	Eh
Nuclear Repulsion	299.66157485	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF5_orca
O	-1.134771	-1.224696	0.924824
H	-1.606357	-1.558588	1.687951
H	-1.112517	-0.245947	1.012457
H	-0.288446	1.156230	-1.248454
H	-1.232552	-2.373505	-2.046943
H	1.907754	0.627935	1.058030
O	-0.822754	1.464371	0.988838
H	-1.343148	2.079567	1.506889
O	1.788800	-0.679041	-0.006856
H	1.122330	-1.241920	0.401399
H	0.123804	1.575787	1.267194
H	1.317340	-0.272815	-0.767991
O	-1.665099	-1.564809	-1.767164
H	-1.612107	-1.562738	-0.794266
O	0.153833	0.542078	-1.843415
H	-0.510555	-0.154140	-2.007276
O	1.741280	1.452699	1.583144
H	2.290476	2.127680	1.179687

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	0.982916
O1	H2	0.957204
H4	O15	0.962690
H5	O13	0.958834
H6	O17	0.991813
O7	H8	0.957942
O7	H11	0.992909
O9	H10	0.963165
O9	H12	0.983169
O13	H14	0.974342
O15	H16	0.976208
O17	H18	0.959163

Total SCF energy

	Value	Units
Total Energy	-457.67849252	Eh
Nuclear Repulsion	299.70893729	Eh
Electronic Energy	-757.38742981	Eh
One Electron Energy	-1227.79179752	Eh
Two Electron Energy	470.40436771	Eh
Potential Energy	-912.63278465	Eh
Kinetic Energy	454.95429213	Eh
Virial Ratio	2.00598786

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.88776	0.09320	-0.79455
y	0.14678	-0.00668	0.14010
z	1.24016	-0.10050	1.13966
μ [Debye]			3.54922

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67849252	Eh
Dispersion correction	-0.00607657	Eh
Final Single Point Energy	-457.63696241	Eh
Nuclear Repulsion	299.70893729	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF5_orca
O	-1.132088	-1.223594	0.924724
H	-1.604432	-1.557428	1.687662
H	-1.110210	-0.244692	1.011611
H	-0.287084	1.155744	-1.251206
H	-1.237168	-2.373466	-2.045995
H	1.907490	0.628910	1.056221
O	-0.822736	1.465516	0.985778
H	-1.345023	2.077984	1.505317
O	1.789647	-0.679006	-0.007175
H	1.122713	-1.241858	0.400139
H	0.122007	1.572091	1.272335
H	1.319068	-0.271313	-0.768024
O	-1.666780	-1.563549	-1.765627
H	-1.612207	-1.561846	-0.792696
O	0.154834	0.540045	-1.844781
H	-0.510455	-0.155445	-2.008289
O	1.740372	1.451658	1.584299
H	2.289357	2.128402	1.183755

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	0.982994
O1	H2	0.957407
H4	O15	0.962657
H5	O13	0.958717
H6	O17	0.991821
O7	H8	0.958030
O7	H11	0.992982
O9	H10	0.963072
O9	H12	0.983132
O13	H14	0.974462
O15	H16	0.976243
O17	H18	0.959063

Total SCF energy

	Value	Units
Total Energy	-457.67852133	Eh
Nuclear Repulsion	299.74584463	Eh
Electronic Energy	-757.42436596	Eh
One Electron Energy	-1227.86716471	Eh
Two Electron Energy	470.44279875	Eh
Potential Energy	-912.63310054	Eh
Kinetic Energy	454.95457921	Eh
Virial Ratio	2.00598728

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.89266	0.09349	-0.79917
y	0.14562	-0.00591	0.13970
z	1.24554	-0.10169	1.14385
μ [Debye]			3.56448

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67852133	Eh
Dispersion correction	-0.0060775	Eh
Final Single Point Energy	-457.63696658	Eh
Nuclear Repulsion	299.74584463	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF5_orca
O	-1.128416	-1.223590	0.925654
H	-1.603808	-1.557571	1.687747
H	-1.108884	-0.244281	1.011483
H	-0.286053	1.155771	-1.255271
H	-1.242150	-2.372446	-2.046499
H	1.907735	0.630003	1.054510
O	-0.823801	1.465152	0.985599
H	-1.346044	2.077192	1.505793
O	1.790479	-0.678198	-0.007197
H	1.123677	-1.242112	0.398665
H	0.121715	1.574048	1.268613
H	1.320127	-0.270330	-0.767891
O	-1.669065	-1.562279	-1.763823
H	-1.612216	-1.562702	-0.790495
O	0.156272	0.538397	-1.846470
H	-0.509432	-0.157021	-2.009021
O	1.738678	1.449782	1.586230
H	2.288485	2.128338	1.190417

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	0.983257
O1	H2	0.958294
H4	O15	0.962454
H5	O13	0.958401
H6	O17	0.991637
O7	H8	0.958088
O7	H11	0.992953
O9	H10	0.962989
O9	H12	0.982976
O13	H14	0.974987
O15	H16	0.976315
O17	H18	0.958850

Total SCF energy

	Value	Units
Total Energy	-457.67852078	Eh
Nuclear Repulsion	299.75298925	Eh
Electronic Energy	-757.43151003	Eh
One Electron Energy	-1227.88432103	Eh
Two Electron Energy	470.45281100	Eh
Potential Energy	-912.63198216	Eh
Kinetic Energy	454.95346138	Eh
Virial Ratio	2.00598975

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.89491	0.09428	-0.80063
y	0.15012	-0.00682	0.14330
z	1.23861	-0.10087	1.13774
μ [Debye]			3.55488

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67852078	Eh
Dispersion correction	-0.00607658	Eh
Final Single Point Energy	-457.63696873	Eh
Nuclear Repulsion	299.75298925	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF5_orca
O	-1.128416	-1.223590	0.925654
H	-1.603808	-1.557571	1.687747
H	-1.108884	-0.244281	1.011483
H	-0.286053	1.155771	-1.255271
H	-1.242150	-2.372446	-2.046499
H	1.907735	0.630003	1.054510
O	-0.823801	1.465152	0.985599
H	-1.346044	2.077192	1.505793
O	1.790479	-0.678198	-0.007197
H	1.123677	-1.242112	0.398665
H	0.121715	1.574048	1.268613
H	1.320127	-0.270330	-0.767891
O	-1.669065	-1.562279	-1.763823
H	-1.612216	-1.562702	-0.790495
O	0.156272	0.538397	-1.846470
H	-0.509432	-0.157021	-2.009021
O	1.738678	1.449782	1.586230
H	2.288485	2.128338	1.190417

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	0.983257
O1	H2	0.958294
H4	O15	0.962454
H5	O13	0.958401
H6	O17	0.991637
O7	H8	0.958088
O7	H11	0.992953
O9	H10	0.962989
O9	H12	0.982976
O13	H14	0.974987
O15	H16	0.976315
O17	H18	0.958850

Total SCF energy

	Value	Units
Total Energy	-457.67853121	Eh
Nuclear Repulsion	299.75298925	Eh
Electronic Energy	-757.43152045	Eh
One Electron Energy	-1227.88500389	Eh
Two Electron Energy	470.45348343	Eh
Potential Energy	-912.63265223	Eh
Kinetic Energy	454.95412102	Eh
Virial Ratio	2.00598832

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.89491	0.09431	-0.80059
y	0.15012	-0.00678	0.14334
z	1.23861	-0.10088	1.13773
μ [Debye]			3.55481

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67853121	Eh
Dispersion correction	-0.00607658	Eh
Final Single Point Energy	-457.63697916	Eh
Nuclear Repulsion	299.75298925	Eh

Report data

This HTML file

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges