/9H2O/9Agua-solo/water CONF124

Title:	/9H2O/9Agua-solo/water CONF124_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497140
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H18O9
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]

27
/9H2O/9Agua-solo/water CONF124_orca
O	0.614968	-0.931304	2.086756
H	0.186256	-0.059596	1.965949
H	1.535723	-0.769490	1.795976
H	-2.157877	-1.713590	0.010461
H	1.662954	-0.442639	-1.228830
H	-0.074031	-1.784830	0.854318
O	3.145315	-0.208638	1.128979
H	2.792461	0.610544	0.720182
O	-0.410562	1.546299	1.446022
H	-1.142460	1.462956	0.772196
H	3.290038	-0.805062	0.388237
H	-0.711703	2.190019	2.093393
O	1.065756	-0.932049	-1.803351
H	0.509325	-1.450490	-1.181974
O	-3.058719	-1.328342	-0.030666
H	-3.371409	-1.345181	0.878693
O	-0.475832	-2.215331	0.050684
H	-0.305790	-3.158595	0.143201
O	-2.248853	1.285072	-0.408923
H	-1.688835	1.235248	-1.214725
H	-2.584157	0.372660	-0.282935
O	-0.606567	1.084379	-2.588926
H	-1.156113	0.711311	-3.284787
H	-0.005151	0.351183	-2.330594
O	1.941012	2.064615	0.127141
H	1.084639	1.955658	0.593709
H	1.723365	1.947479	-0.806211

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	0.979044
O1	H2	0.978909
H4	O15	0.980624
H5	O13	0.962415
H6	O17	0.996295
O7	H8	0.981163
O7	H11	0.961959
O9	H10	0.998330
O9	H12	0.961327
O13	H14	0.982093
O15	H16	0.961765
O17	H18	0.962923
O19	H20	0.982558
O19	H21	0.980203
O22	H23	0.961979
O22	H24	0.982860
O25	H26	0.981291
O25	H27	0.965524

Solvation input


CPCM Dielectric	-0.08230295Eh
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	-686.59026811	Eh
Nuclear Repulsion	604.42580977	Eh
Electronic Energy	-1291.01607787	Eh
One Electron Energy	-2150.20291412	Eh
Two Electron Energy	859.18683625	Eh
Potential Energy	-1368.87667272	Eh
Kinetic Energy	682.28640461	Eh
Virial Ratio	2.00630800

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.28783	0.03543	-0.25240
y	-1.18346	-0.13653	-1.31999
z	-0.10752	0.01882	-0.08869
μ [Debye]			3.42337

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59026811	Eh
Dispersion correction	-0.01052094	Eh
Final Single Point Energy	-686.52469187	Eh
CPCM Dielectric	-0.08230295	Eh
Nuclear Repulsion	604.42580977	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF124_orca
O	0.614600	-0.930003	2.086624
H	0.183146	-0.059651	1.966746
H	1.534157	-0.766859	1.792826
H	-2.158778	-1.715257	0.008434
H	1.663383	-0.443902	-1.226186
H	-0.061681	-1.786653	0.850529
O	3.142450	-0.204316	1.127204
H	2.779334	0.607814	0.713200
O	-0.410391	1.546641	1.445151
H	-1.140011	1.470054	0.768152
H	3.300008	-0.801411	0.389598
H	-0.711520	2.188390	2.095640
O	1.062553	-0.928311	-1.800700
H	0.508754	-1.448196	-1.179203
O	-3.058841	-1.328426	-0.030295
H	-3.367790	-1.344755	0.880520
O	-0.476491	-2.215160	0.052177
H	-0.311408	-3.159319	0.143656
O	-2.249172	1.284207	-0.409530
H	-1.686505	1.233883	-1.213372
H	-2.584766	0.371518	-0.284535
O	-0.605768	1.085715	-2.587488
H	-1.154605	0.716732	-3.286140
H	-0.007119	0.350063	-2.329114
O	1.939537	2.069327	0.127085
H	1.084914	1.951369	0.594168
H	1.725768	1.928766	-0.801243

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	0.979039
O1	H2	0.978793
H4	O15	0.980434
H5	O13	0.962141
H6	O17	0.996520
O7	H8	0.981228
O7	H11	0.961982
O9	H10	0.998268
O9	H12	0.962110
O13	H14	0.981444
O15	H16	0.961925
O17	H18	0.962838
O19	H20	0.982491
O19	H21	0.980433
O22	H23	0.962021
O22	H24	0.983017
O25	H26	0.981051
O25	H27	0.962937

Solvation input


CPCM Dielectric	-0.08293537Eh
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	-686.59032306	Eh
Nuclear Repulsion	604.65827940	Eh
Electronic Energy	-1291.24860247	Eh
One Electron Energy	-2150.64274300	Eh
Two Electron Energy	859.39414053	Eh
Potential Energy	-1368.88253199	Eh
Kinetic Energy	682.29220893	Eh
Virial Ratio	2.00629952

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.26775	0.03682	-0.23093
y	-1.22087	-0.13743	-1.35830
z	-0.11385	0.01889	-0.09496
μ [Debye]			3.51037

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59032306	Eh
Dispersion correction	-0.01053242	Eh
Final Single Point Energy	-686.52467968	Eh
CPCM Dielectric	-0.08293537	Eh
Nuclear Repulsion	604.6582794	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF124_orca
O	0.615824	-0.929447	2.084521
H	0.182854	-0.059487	1.967193
H	1.534344	-0.765984	1.787970
H	-2.158020	-1.716256	0.005137
H	1.664555	-0.447111	-1.220626
H	-0.068594	-1.783722	0.854011
O	3.137037	-0.202730	1.123113
H	2.776094	0.613160	0.714269
O	-0.408757	1.548391	1.443291
H	-1.140889	1.464162	0.770099
H	3.309270	-0.790374	0.381065
H	-0.712845	2.187142	2.096131
O	1.058923	-0.922535	-1.797496
H	0.505634	-1.444440	-1.178143
O	-3.057877	-1.329011	-0.031911
H	-3.362424	-1.343993	0.880626
O	-0.474999	-2.215304	0.052797
H	-0.314324	-3.159555	0.150311
O	-2.248686	1.284152	-0.410292
H	-1.684744	1.232939	-1.213250
H	-2.585192	0.371345	-0.285964
O	-0.603879	1.088769	-2.584468
H	-1.150141	0.723661	-3.287186
H	-0.004986	0.352494	-2.326654
O	1.937041	2.066444	0.124133
H	1.083889	1.949816	0.593975
H	1.724651	1.899741	-0.798750

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	0.978949
O1	H2	0.978805
H4	O15	0.980344
H5	O13	0.962080
H6	O17	0.996680
O7	H8	0.981382
O7	H11	0.962094
O9	H10	0.998148
O9	H12	0.962638
O13	H14	0.980873
O15	H16	0.962132
O17	H18	0.962775
O19	H20	0.982545
O19	H21	0.980770
O22	H23	0.962039
O22	H24	0.983484
O25	H26	0.980929
O25	H27	0.961568

Solvation input


CPCM Dielectric	-0.08300522Eh
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	-686.59052033	Eh
Nuclear Repulsion	605.15205959	Eh
Electronic Energy	-1291.74257991	Eh
One Electron Energy	-2151.62177569	Eh
Two Electron Energy	859.87919577	Eh
Potential Energy	-1368.88656717	Eh
Kinetic Energy	682.29604685	Eh
Virial Ratio	2.00629415

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.25813	0.04040	-0.21773
y	-1.24348	-0.13735	-1.38083
z	-0.09752	0.01878	-0.07874
μ [Debye]			3.55878

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59052033	Eh
Dispersion correction	-0.01055278	Eh
Final Single Point Energy	-686.52470973	Eh
CPCM Dielectric	-0.08300522	Eh
Nuclear Repulsion	605.15205959	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF124_orca
O	0.616409	-0.929286	2.083328
H	0.183258	-0.059510	1.966175
H	1.534766	-0.766016	1.784934
H	-2.156809	-1.715268	0.005736
H	1.665285	-0.453692	-1.221937
H	-0.064965	-1.785034	0.854072
O	3.135784	-0.200340	1.122941
H	2.775789	0.617604	0.716293
O	-0.410442	1.547810	1.444123
H	-1.140659	1.470285	0.768003
H	3.315559	-0.783198	0.378989
H	-0.712840	2.186111	2.097589
O	1.053896	-0.922962	-1.798021
H	0.501209	-1.445240	-1.177914
O	-3.057553	-1.330039	-0.032591
H	-3.361110	-1.342905	0.880247
O	-0.476257	-2.216612	0.055026
H	-0.317278	-3.161114	0.152606
O	-2.249199	1.282830	-0.410609
H	-1.685170	1.233338	-1.213950
H	-2.583601	0.369368	-0.286622
O	-0.601514	1.092298	-2.581399
H	-1.145170	0.729149	-3.287061
H	-0.002382	0.355838	-2.323280
O	1.933960	2.062265	0.122971
H	1.080162	1.949634	0.593447
H	1.722628	1.886947	-0.799226

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	0.979324
O1	H2	0.978701
H4	O15	0.980413
H5	O13	0.962228
H6	O17	0.996943
O7	H8	0.981831
O7	H11	0.962033
O9	H10	0.998181
O9	H12	0.962232
O13	H14	0.981208
O15	H16	0.962074
O17	H18	0.962746
O19	H20	0.982820
O19	H21	0.980617
O22	H23	0.961976
O22	H24	0.983849
O25	H26	0.981328
O25	H27	0.962208

Solvation input


CPCM Dielectric	-0.08297942Eh
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	-686.59061145	Eh
Nuclear Repulsion	605.34411350	Eh
Electronic Energy	-1291.93472495	Eh
One Electron Energy	-2152.01377264	Eh
Two Electron Energy	860.07904769	Eh
Potential Energy	-1368.88555925	Eh
Kinetic Energy	682.29494780	Eh
Virial Ratio	2.00629590

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.23430	0.04258	-0.19173
y	-1.23658	-0.13691	-1.37349
z	-0.10275	0.01876	-0.08398
μ [Debye]			3.53143

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59061145	Eh
Dispersion correction	-0.0105586	Eh
Final Single Point Energy	-686.52471931	Eh
CPCM Dielectric	-0.08297942	Eh
Nuclear Repulsion	605.3441135	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF124_orca
O	0.616409	-0.929286	2.083328
H	0.183258	-0.059510	1.966175
H	1.534766	-0.766016	1.784934
H	-2.156809	-1.715268	0.005736
H	1.665285	-0.453692	-1.221937
H	-0.064965	-1.785034	0.854072
O	3.135784	-0.200340	1.122941
H	2.775789	0.617604	0.716293
O	-0.410442	1.547810	1.444123
H	-1.140659	1.470285	0.768003
H	3.315559	-0.783198	0.378989
H	-0.712840	2.186111	2.097589
O	1.053896	-0.922962	-1.798021
H	0.501209	-1.445240	-1.177914
O	-3.057553	-1.330039	-0.032591
H	-3.361110	-1.342905	0.880247
O	-0.476257	-2.216612	0.055026
H	-0.317278	-3.161114	0.152606
O	-2.249199	1.282830	-0.410609
H	-1.685170	1.233338	-1.213950
H	-2.583601	0.369368	-0.286622
O	-0.601514	1.092298	-2.581399
H	-1.145170	0.729149	-3.287061
H	-0.002382	0.355838	-2.323280
O	1.933960	2.062265	0.122971
H	1.080162	1.949634	0.593447
H	1.722628	1.886947	-0.799226

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	0.979324
O1	H2	0.978701
H4	O15	0.980413
H5	O13	0.962228
H6	O17	0.996943
O7	H8	0.981831
O7	H11	0.962033
O9	H10	0.998181
O9	H12	0.962232
O13	H14	0.981208
O15	H16	0.962074
O17	H18	0.962746
O19	H20	0.982820
O19	H21	0.980617
O22	H23	0.961976
O22	H24	0.983849
O25	H26	0.981328
O25	H27	0.962208

Solvation input


CPCM Dielectric	-0.08297998Eh
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	-686.59061577	Eh
Nuclear Repulsion	605.34411350	Eh
Electronic Energy	-1291.93472927	Eh
One Electron Energy	-2152.01412622	Eh
Two Electron Energy	860.07939695	Eh
Potential Energy	-1368.88592146	Eh
Kinetic Energy	682.29530569	Eh
Virial Ratio	2.00629538

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.23430	0.04248	-0.19183
y	-1.23658	-0.13687	-1.37346
z	-0.10275	0.01888	-0.08386
μ [Debye]			3.53137

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59061577	Eh
Dispersion correction	-0.0105586	Eh
Final Single Point Energy	-686.52472363	Eh
CPCM Dielectric	-0.08297998	Eh
Nuclear Repulsion	605.3441135	Eh

Report data

This HTML file

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