/6H2O/6Agua-solo/water CONF23

Title:	/6H2O/6Agua-solo/water CONF23_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498742
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/water CONF23_orca
O	0.489733	-1.547006	-0.002732
H	-0.251396	-0.946388	-0.345374
H	0.272761	-2.428085	-0.310099
H	1.217739	1.076182	-1.907017
H	-0.823451	0.751264	-1.295491
H	1.773407	-0.711926	-0.864969
O	-1.951469	0.877568	1.706881
H	-1.306643	0.269598	2.124130
O	-0.073478	-0.891112	2.583896
H	0.705832	-0.476515	2.957031
H	-2.814232	0.617314	2.032004
H	0.181851	-1.212563	1.695036
O	-1.344378	0.069756	-0.826090
H	-1.643232	0.486710	0.006379
O	0.456818	1.653517	-2.124166
H	0.391011	1.661786	-3.079849
O	2.378501	-0.119614	-1.356508
H	2.999162	0.228295	-0.714633

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	0.958046
O1	H2	1.013616
H4	O15	0.979525
H5	O13	0.977832
H6	O17	0.979072
O7	H8	0.979553
O7	H11	0.958017
O9	H12	0.979079
O9	H10	0.958355
O13	H14	0.977839
O15	H16	0.957982
O17	H18	0.958261

Solvation input


CPCM Dielectric	-0.04980871Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-457.71738444	Eh
Nuclear Repulsion	291.56793828	Eh
Electronic Energy	-749.28532272	Eh
One Electron Energy	-1211.81118036	Eh
Two Electron Energy	462.52585764	Eh
Potential Energy	-912.65285590	Eh
Kinetic Energy	454.93547146	Eh
Virial Ratio	2.00611496

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.65869	0.09678	0.75547
y	-0.64138	-0.09594	-0.73731
z	0.27850	0.04101	0.31950
μ [Debye]			2.80342

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71738444	Eh
Dispersion correction	-0.0056042	Eh
Final Single Point Energy	-457.67422899	Eh
CPCM Dielectric	-0.04980871	Eh
Nuclear Repulsion	291.56793828	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF23_orca
O	0.479707	-1.536224	-0.005571
H	-0.270709	-0.961378	-0.360937
H	0.285177	-2.431037	-0.302689
H	1.215114	1.079285	-1.891681
H	-0.808487	0.737576	-1.295420
H	1.780053	-0.712650	-0.865830
O	-1.939523	0.907463	1.723337
H	-1.297105	0.275472	2.114724
O	-0.079801	-0.909887	2.596332
H	0.691649	-0.461394	2.954632
H	-2.806568	0.603279	2.010403
H	0.185208	-1.215485	1.703281
O	-1.370396	0.072524	-0.840804
H	-1.633574	0.474219	0.015950
O	0.473546	1.685331	-2.110216
H	0.380312	1.642318	-3.067391
O	2.387259	-0.134945	-1.374530
H	2.986673	0.244283	-0.725081

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	0.962710
O1	H2	1.009880
H4	O15	0.982330
H5	O13	0.982197
H6	O17	0.980417
O7	H8	0.982495
O7	H11	0.962654
O9	H12	0.980388
O9	H10	0.961592
O13	H14	0.982165
O15	H16	0.962666
O17	H18	0.961715

Solvation input


CPCM Dielectric	-0.05180855Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-457.71833833	Eh
Nuclear Repulsion	290.38502006	Eh
Electronic Energy	-748.10335839	Eh
One Electron Energy	-1209.33685772	Eh
Two Electron Energy	461.23349933	Eh
Potential Energy	-912.58071695	Eh
Kinetic Energy	454.86237861	Eh
Virial Ratio	2.00627873

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.67102	0.10396	0.77498
y	-0.74416	-0.10308	-0.84724
z	0.26041	0.04521	0.30563
μ [Debye]			3.02017

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71833833	Eh
Dispersion correction	-0.00559527	Eh
Final Single Point Energy	-457.67545798	Eh
CPCM Dielectric	-0.05180855	Eh
Nuclear Repulsion	290.38502006	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF23_orca
O	0.477817	-1.527305	-0.004180
H	-0.284078	-0.981474	-0.366139
H	0.308357	-2.433971	-0.289617
H	1.223229	1.088818	-1.872039
H	-0.805897	0.734280	-1.295259
H	1.784023	-0.716546	-0.881807
O	-1.915275	0.936189	1.732631
H	-1.277113	0.292890	2.114777
O	-0.091621	-0.934180	2.613761
H	0.671162	-0.440395	2.941658
H	-2.784577	0.580522	1.970648
H	0.174642	-1.224595	1.714887
O	-1.397278	0.080512	-0.857742
H	-1.637739	0.468298	0.013993
O	0.493419	1.713913	-2.082331
H	0.360978	1.611647	-3.036723
O	2.397552	-0.153503	-1.401371
H	2.960938	0.263618	-0.736533

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	0.965523
O1	H2	1.004704
H4	O15	0.983661
H5	O13	0.984157
H6	O17	0.981520
O7	H8	0.983423
O7	H11	0.968936
O9	H12	0.981433
O9	H10	0.966011
O13	H14	0.983932
O15	H16	0.968949
O17	H18	0.966128

Solvation input


CPCM Dielectric	-0.05404173Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-457.71853749	Eh
Nuclear Repulsion	289.35015092	Eh
Electronic Energy	-747.06868841	Eh
One Electron Energy	-1207.14427447	Eh
Two Electron Energy	460.07558606	Eh
Potential Energy	-912.52009137	Eh
Kinetic Energy	454.80155388	Eh
Virial Ratio	2.00641375

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.63650	0.11791	0.75441
y	-0.82250	-0.11915	-0.94165
z	0.22999	0.05306	0.28305
μ [Debye]			3.15015

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71853749	Eh
Dispersion correction	-0.00559132	Eh
Final Single Point Energy	-457.67589652	Eh
CPCM Dielectric	-0.05404173	Eh
Nuclear Repulsion	289.35015092	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF23_orca
O	0.482036	-1.528159	-0.000039
H	-0.276721	-0.987776	-0.368684
H	0.317939	-2.435466	-0.283463
H	1.224508	1.094272	-1.865766
H	-0.816858	0.728346	-1.300862
H	1.785757	-0.718838	-0.890252
O	-1.908002	0.937783	1.724236
H	-1.272712	0.297911	2.114155
O	-0.096482	-0.936046	2.619255
H	0.665367	-0.441131	2.941415
H	-2.772828	0.592950	1.969209
H	0.169169	-1.229609	1.721720
O	-1.406643	0.076376	-0.863742
H	-1.642943	0.464535	0.006961
O	0.488658	1.711312	-2.072862
H	0.364557	1.621662	-3.023072
O	2.397297	-0.152573	-1.407731
H	2.956442	0.263124	-0.741740

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	0.964605
O1	H2	1.001811
H4	O15	0.982396
H5	O13	0.981827
H6	O17	0.981031
O7	H8	0.982378
O7	H11	0.962728
O9	H12	0.980978
O9	H10	0.963920
O13	H14	0.982155
O15	H16	0.962464
O17	H18	0.963842

Solvation input


CPCM Dielectric	-0.05395075Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-457.71864350	Eh
Nuclear Repulsion	289.41402361	Eh
Electronic Energy	-747.13266711	Eh
One Electron Energy	-1207.23651972	Eh
Two Electron Energy	460.10385261	Eh
Potential Energy	-912.55657425	Eh
Kinetic Energy	454.83793076	Eh
Virial Ratio	2.00633349

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.65586	0.12591	0.78177
y	-0.80523	-0.12622	-0.93145
z	0.23422	0.05763	0.29184
μ [Debye]			3.17871

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.7186435	Eh
Dispersion correction	-0.00558863	Eh
Final Single Point Energy	-457.67612044	Eh
CPCM Dielectric	-0.05395075	Eh
Nuclear Repulsion	289.41402361	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF23_orca
O	0.489021	-1.532693	0.003942
H	-0.269614	-0.998209	-0.361179
H	0.328449	-2.438992	-0.277670
H	1.223998	1.097389	-1.859837
H	-0.822909	0.728443	-1.300386
H	1.788478	-0.721808	-0.902710
O	-1.895877	0.947798	1.718784
H	-1.266091	0.304866	2.110976
O	-0.102619	-0.938879	2.625850
H	0.657333	-0.442716	2.942378
H	-2.761162	0.597079	1.948898
H	0.162099	-1.236822	1.730376
O	-1.415937	0.077556	-0.871173
H	-1.647510	0.463540	-0.000776
O	0.490414	1.719428	-2.058729
H	0.351128	1.620124	-3.005176
O	2.398122	-0.151359	-1.416122
H	2.951218	0.263859	-0.748505

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	0.962531
O1	H2	0.997253
H4	O15	0.982159
H5	O13	0.979571
H6	O17	0.980138
O7	H8	0.981736
O7	H11	0.961600
O9	H12	0.980163
O9	H10	0.961194
O13	H14	0.979898
O15	H16	0.961782
O17	H18	0.961267

Solvation input


CPCM Dielectric	-0.05445380Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-457.71856742	Eh
Nuclear Repulsion	289.23861533	Eh
Electronic Energy	-746.95718274	Eh
One Electron Energy	-1206.83681629	Eh
Two Electron Energy	459.87963355	Eh
Potential Energy	-912.58815272	Eh
Kinetic Energy	454.86958530	Eh
Virial Ratio	2.00626329

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.64023	0.14111	0.78134
y	-0.83814	-0.13972	-0.97787
z	0.22581	0.06608	0.29189
μ [Debye]			3.26689

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71856742	Eh
Dispersion correction	-0.00558502	Eh
Final Single Point Energy	-457.67622186	Eh
CPCM Dielectric	-0.0544538	Eh
Nuclear Repulsion	289.23861533	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF23_orca
O	0.490929	-1.537543	0.005763
H	-0.264631	-1.004622	-0.363483
H	0.332487	-2.444105	-0.275444
H	1.224517	1.098656	-1.857783
H	-0.825566	0.728182	-1.300442
H	1.789831	-0.722980	-0.906306
O	-1.890062	0.952176	1.718294
H	-1.264066	0.305782	2.110742
O	-0.104991	-0.941839	2.629732
H	0.652797	-0.439604	2.944066
H	-2.757953	0.600865	1.938738
H	0.159206	-1.240777	1.734992
O	-1.422072	0.079154	-0.874083
H	-1.645029	0.465746	-0.001731
O	0.490900	1.721453	-2.053393
H	0.344589	1.622166	-2.998347
O	2.398772	-0.152499	-1.419898
H	2.948880	0.268361	-0.752380

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	0.962308
O1	H2	0.995599
H4	O15	0.982005
H5	O13	0.979203
H6	O17	0.979813
O7	H8	0.981688
O7	H11	0.961899
O9	H12	0.979655
O9	H10	0.961919
O13	H14	0.979878
O15	H16	0.961355
O17	H18	0.961937

Solvation input


CPCM Dielectric	-0.05477832Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-457.71850269	Eh
Nuclear Repulsion	289.03296715	Eh
Electronic Energy	-746.75146984	Eh
One Electron Energy	-1206.42249574	Eh
Two Electron Energy	459.67102589	Eh
Potential Energy	-912.59639041	Eh
Kinetic Energy	454.87788772	Eh
Virial Ratio	2.00624479

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.63935	0.14860	0.78795
y	-0.83580	-0.14575	-0.98155
z	0.21624	0.06982	0.28607
μ [Debye]			3.28093

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71850269	Eh
Dispersion correction	-0.00558004	Eh
Final Single Point Energy	-457.67624808	Eh
CPCM Dielectric	-0.05477832	Eh
Nuclear Repulsion	289.03296715	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF23_orca
O	0.493819	-1.545315	0.005153
H	-0.263975	-1.012422	-0.357646
H	0.333808	-2.451763	-0.276392
H	1.222379	1.099987	-1.857920
H	-0.823647	0.731726	-1.297229
H	1.791834	-0.722133	-0.906302
O	-1.889137	0.952949	1.714731
H	-1.262365	0.308837	2.108861
O	-0.106868	-0.940664	2.629317
H	0.650180	-0.444458	2.953134
H	-2.758244	0.607935	1.937059
H	0.160896	-1.241286	1.736718
O	-1.422246	0.080080	-0.876825
H	-1.648249	0.465417	-0.005156
O	0.490408	1.724574	-2.053787
H	0.337724	1.625245	-2.998711
O	2.397664	-0.148990	-1.419634
H	2.954558	0.268812	-0.756218

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	0.962559
O1	H2	0.994912
H4	O15	0.981965
H5	O13	0.979644
H6	O17	0.979302
O7	H8	0.981357
O7	H11	0.961151
O9	H12	0.979185
O9	H10	0.961353
O13	H14	0.979474
O15	H16	0.962320
O17	H18	0.961671

Solvation input


CPCM Dielectric	-0.05474077Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-457.71843479	Eh
Nuclear Repulsion	288.88131217	Eh
Electronic Energy	-746.59974696	Eh
One Electron Energy	-1206.13473232	Eh
Two Electron Energy	459.53498536	Eh
Potential Energy	-912.59499631	Eh
Kinetic Energy	454.87656151	Eh
Virial Ratio	2.00624757

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.63894	0.15549	0.79442
y	-0.84016	-0.15054	-0.99070
z	0.23496	0.07344	0.30840
μ [Debye]			3.32160

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71843479	Eh
Dispersion correction	-0.00557173	Eh
Final Single Point Energy	-457.67625659	Eh
CPCM Dielectric	-0.05474077	Eh
Nuclear Repulsion	288.88131217	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF23_orca
O	0.493819	-1.545315	0.005153
H	-0.263975	-1.012422	-0.357646
H	0.333808	-2.451763	-0.276392
H	1.222379	1.099987	-1.857920
H	-0.823647	0.731726	-1.297229
H	1.791834	-0.722133	-0.906302
O	-1.889137	0.952949	1.714731
H	-1.262365	0.308837	2.108861
O	-0.106868	-0.940664	2.629317
H	0.650180	-0.444458	2.953134
H	-2.758244	0.607935	1.937059
H	0.160896	-1.241286	1.736718
O	-1.422246	0.080080	-0.876825
H	-1.648249	0.465417	-0.005156
O	0.490408	1.724574	-2.053787
H	0.337724	1.625245	-2.998711
O	2.397664	-0.148990	-1.419634
H	2.954558	0.268812	-0.756218

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	0.962559
O1	H2	0.994912
H4	O15	0.981965
H5	O13	0.979644
H6	O17	0.979302
O7	H8	0.981357
O7	H11	0.961151
O9	H12	0.979185
O9	H10	0.961353
O13	H14	0.979474
O15	H16	0.962320
O17	H18	0.961671

Solvation input


CPCM Dielectric	-0.05474120Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-457.71842503	Eh
Nuclear Repulsion	288.88131217	Eh
Electronic Energy	-746.59973720	Eh
One Electron Energy	-1206.13426608	Eh
Two Electron Energy	459.53452888	Eh
Potential Energy	-912.59405347	Eh
Kinetic Energy	454.87562844	Eh
Virial Ratio	2.00624961

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.63894	0.15572	0.79466
y	-0.84016	-0.15057	-0.99073
z	0.23496	0.07376	0.30872
μ [Debye]			3.32221

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71842503	Eh
Dispersion correction	-0.00557173	Eh
Final Single Point Energy	-457.67624683	Eh
CPCM Dielectric	-0.0547412	Eh
Nuclear Repulsion	288.88131217	Eh

Report data

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GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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