/9H2O/9Agua-solo/water CONF16

Title:	/9H2O/9Agua-solo/water CONF16_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497162
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF16_orca
O	2.220796	-1.130987	-0.225173
H	2.425353	-0.177662	-0.067349
H	3.056630	-1.549604	-0.458447
H	-2.715342	0.463806	-0.093858
H	-2.426217	-1.570208	0.266345
H	-0.695981	-1.597021	-1.142155
O	2.512623	1.509078	0.280662
H	2.126919	1.886080	-0.534471
O	-1.179764	1.280592	-0.629733
H	-0.800691	0.482988	-1.063349
H	1.764838	1.493135	0.907113
H	-0.759584	1.298739	0.251710
O	-1.741751	-2.277444	0.239620
H	-2.217965	-3.110478	0.152147
O	-3.419297	-0.136247	0.229865
H	-3.518863	0.089075	1.159136
O	-0.139183	-1.047404	-1.722573
H	0.740229	-1.078113	-1.300742
O	1.146631	2.431662	-1.995814
H	0.282835	2.236102	-1.583645
H	1.292970	1.676760	-2.578094
O	0.422278	-1.582672	1.902144
H	-0.361206	-1.887364	1.408755
H	1.132416	-1.571064	1.234843
O	0.180507	1.110245	1.801468
H	-0.033175	1.485963	2.662282
H	0.226205	0.131811	1.928574

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	0.987715
O1	H3	0.963471
H4	O15	0.980007
H5	O13	0.984576
H6	O17	0.974160
O7	H8	0.977415
O7	H11	0.975642
O9	H12	0.976638
O9	H10	0.983815
O13	H14	0.963523
O15	H16	0.961368
O17	H18	0.975833
O19	H21	0.964542
O19	H20	0.976868
O22	H24	0.974536
O22	H23	0.974740
O25	H27	0.987713
O25	H26	0.963237

Solvation input


CPCM Dielectric	-0.06948473Eh
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	-686.59504104	Eh
Nuclear Repulsion	613.47736132	Eh
Electronic Energy	-1300.07240235	Eh
One Electron Energy	-2168.56181690	Eh
Two Electron Energy	868.48941455	Eh
Potential Energy	-1368.82040947	Eh
Kinetic Energy	682.22536843	Eh
Virial Ratio	2.00640503

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.40478	-0.12153	-0.52631
y	-1.34069	-0.07603	-1.41672
z	1.15520	0.11656	1.27176
μ [Debye]			5.02060

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59504104	Eh
Dispersion correction	-0.01106281	Eh
Final Single Point Energy	-686.52335359	Eh
CPCM Dielectric	-0.06948473	Eh
Nuclear Repulsion	613.47736132	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF16_orca
O	2.222339	-1.127848	-0.227400
H	2.427960	-0.175308	-0.069034
H	3.055402	-1.547062	-0.463909
H	-2.711851	0.464096	-0.095377
H	-2.425989	-1.567609	0.269481
H	-0.698248	-1.602962	-1.146256
O	2.512773	1.507615	0.280853
H	2.116950	1.885469	-0.528859
O	-1.173589	1.280923	-0.633191
H	-0.807003	0.473192	-1.058427
H	1.772014	1.491216	0.915120
H	-0.752700	1.297719	0.248804
O	-1.741537	-2.274927	0.242691
H	-2.217475	-3.106632	0.156148
O	-3.416793	-0.133928	0.229199
H	-3.518038	0.096931	1.157844
O	-0.140080	-1.048560	-1.721379
H	0.739003	-1.087389	-1.300150
O	1.140013	2.434664	-1.988448
H	0.281809	2.222491	-1.582930
H	1.298082	1.689881	-2.578574
O	0.424089	-1.580308	1.899929
H	-0.359370	-1.887951	1.408120
H	1.133495	-1.573670	1.231711
O	0.183367	1.110792	1.799803
H	-0.045465	1.486557	2.655595
H	0.223043	0.132383	1.927908

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	0.987265
O1	H3	0.962118
H4	O15	0.979758
H5	O13	0.984627
H6	O17	0.974515
O7	H8	0.977283
O7	H11	0.975340
O9	H12	0.977417
O9	H10	0.983687
O13	H14	0.962154
O15	H16	0.962252
O17	H18	0.975566
O19	H21	0.963294
O19	H20	0.972613
O22	H24	0.974585
O22	H23	0.974848
O25	H27	0.987557
O25	H26	0.962260

Solvation input


CPCM Dielectric	-0.06937378Eh
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	-686.59524222	Eh
Nuclear Repulsion	613.85316387	Eh
Electronic Energy	-1300.44840609	Eh
One Electron Energy	-2169.31399395	Eh
Two Electron Energy	868.86558786	Eh
Potential Energy	-1368.83749334	Eh
Kinetic Energy	682.24225112	Eh
Virial Ratio	2.00638042

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.42412	-0.12725	-0.55137
y	-1.36965	-0.07798	-1.44763
z	1.15123	0.11919	1.27042
μ [Debye]			5.09223

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59524222	Eh
Dispersion correction	-0.01107106	Eh
Final Single Point Energy	-686.52342867	Eh
CPCM Dielectric	-0.06937378	Eh
Nuclear Repulsion	613.85316387	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF16_orca
O	2.223148	-1.125289	-0.232676
H	2.428402	-0.172919	-0.072495
H	3.054305	-1.544199	-0.473223
H	-2.710017	0.466402	-0.097794
H	-2.425152	-1.563578	0.273392
H	-0.699692	-1.612054	-1.146120
O	2.513164	1.505572	0.283468
H	2.111689	1.884653	-0.523096
O	-1.165825	1.274739	-0.638222
H	-0.797666	0.464603	-1.057560
H	1.776299	1.490940	0.921942
H	-0.744891	1.294187	0.244577
O	-1.742093	-2.272496	0.248269
H	-2.219421	-3.102732	0.163887
O	-3.414266	-0.130534	0.229108
H	-3.517042	0.107821	1.156251
O	-0.143649	-1.056681	-1.722509
H	0.735297	-1.091417	-1.300712
O	1.131526	2.438215	-1.975524
H	0.276460	2.206439	-1.578067
H	1.303953	1.707065	-2.577909
O	0.425800	-1.579322	1.897724
H	-0.357705	-1.886850	1.405655
H	1.134284	-1.571776	1.228503
O	0.183369	1.110351	1.797191
H	-0.066077	1.486123	2.647003
H	0.227990	0.132513	1.928223

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	0.987317
O1	H3	0.961338
H4	O15	0.979369
H5	O13	0.984767
H6	O17	0.974601
O7	H8	0.977461
O7	H11	0.975107
O9	H12	0.978211
O9	H10	0.983720
O13	H14	0.961381
O15	H16	0.962793
O17	H18	0.975533
O19	H21	0.962901
O19	H20	0.970994
O22	H24	0.974609
O22	H23	0.974980
O25	H27	0.987587
O25	H26	0.962085

Solvation input


CPCM Dielectric	-0.06943958Eh
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	-686.59551580	Eh
Nuclear Repulsion	614.28001031	Eh
Electronic Energy	-1300.87552611	Eh
One Electron Energy	-2170.16678362	Eh
Two Electron Energy	869.29125751	Eh
Potential Energy	-1368.84846449	Eh
Kinetic Energy	682.25294869	Eh
Virial Ratio	2.00636504

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.42561	-0.13596	-0.56157
y	-1.35998	-0.08040	-1.44038
z	1.13933	0.12289	1.26223
μ [Debye]			5.07295

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.5955158	Eh
Dispersion correction	-0.01108496	Eh
Final Single Point Energy	-686.52349789	Eh
CPCM Dielectric	-0.06943958	Eh
Nuclear Repulsion	614.28001031	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF16_orca
O	2.224490	-1.120597	-0.242967
H	2.428295	-0.168313	-0.077692
H	3.053741	-1.537943	-0.491544
H	-2.703970	0.471178	-0.103199
H	-2.423196	-1.554992	0.282398
H	-0.702677	-1.625136	-1.143776
O	2.515483	1.503539	0.287295
H	2.106156	1.886489	-0.514103
O	-1.147394	1.265023	-0.647755
H	-0.791963	0.444526	-1.060389
H	1.784012	1.490338	0.931727
H	-0.730143	1.278503	0.238031
O	-1.743158	-2.267321	0.259457
H	-2.224030	-3.095807	0.180555
O	-3.409298	-0.121788	0.227609
H	-3.514043	0.128207	1.151821
O	-0.148109	-1.071967	-1.723886
H	0.731176	-1.102615	-1.302365
O	1.117756	2.446051	-1.953256
H	0.266825	2.182841	-1.564071
H	1.312385	1.736135	-2.574775
O	0.431198	-1.577501	1.893656
H	-0.354047	-1.884081	1.402966
H	1.137246	-1.569781	1.221919
O	0.184520	1.109765	1.793809
H	-0.104256	1.483538	2.633354
H	0.225169	0.131492	1.924503

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	0.987774
O1	H3	0.961054
H4	O15	0.979046
H5	O13	0.985084
H6	O17	0.974715
O7	H8	0.977977
O7	H11	0.974944
O9	H12	0.979233
O9	H10	0.984791
O13	H14	0.961172
O15	H16	0.963139
O17	H18	0.975583
O19	H21	0.963404
O19	H20	0.972023
O22	H24	0.974574
O22	H23	0.975386
O25	H27	0.987801
O25	H26	0.963293

Solvation input


CPCM Dielectric	-0.06974196Eh
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	-686.59599837	Eh
Nuclear Repulsion	614.95176244	Eh
Electronic Energy	-1301.54776081	Eh
One Electron Energy	-2171.51103648	Eh
Two Electron Energy	869.96327567	Eh
Potential Energy	-1368.84945702	Eh
Kinetic Energy	682.25345865	Eh
Virial Ratio	2.00636499

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.46137	-0.15235	-0.61372
y	-1.36160	-0.08792	-1.44952
z	1.12155	0.13176	1.25330
μ [Debye]			5.11434

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59599837	Eh
Dispersion correction	-0.01111031	Eh
Final Single Point Energy	-686.52358172	Eh
CPCM Dielectric	-0.06974196	Eh
Nuclear Repulsion	614.95176244	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF16_orca
O	2.224595	-1.118724	-0.247127
H	2.427304	-0.166079	-0.080951
H	3.054373	-1.534686	-0.497890
H	-2.701599	0.473673	-0.106381
H	-2.423654	-1.551402	0.285250
H	-0.703353	-1.629807	-1.141044
O	2.515439	1.504502	0.288973
H	2.107697	1.889543	-0.512378
O	-1.139832	1.259415	-0.652476
H	-0.786825	0.437995	-1.065857
H	1.782893	1.490798	0.932077
H	-0.724893	1.271447	0.234515
O	-1.744695	-2.264837	0.264301
H	-2.226914	-3.093402	0.188550
O	-3.408255	-0.116727	0.226049
H	-3.511762	0.134849	1.149536
O	-0.148819	-1.079324	-1.723763
H	0.731379	-1.109336	-1.303724
O	1.113924	2.449190	-1.947401
H	0.265271	2.182053	-1.552821
H	1.309257	1.740837	-2.568617
O	0.433173	-1.577457	1.891656
H	-0.352988	-1.883393	1.401852
H	1.138668	-1.569464	1.219423
O	0.178493	1.108455	1.792926
H	-0.113824	1.481144	2.630321
H	0.227104	0.130519	1.924332

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	0.988048
O1	H3	0.961477
H4	O15	0.979002
H5	O13	0.985096
H6	O17	0.974731
O7	H8	0.978097
O7	H11	0.974882
O9	H12	0.979322
O9	H10	0.985002
O13	H14	0.961662
O15	H16	0.962721
O17	H18	0.975747
O19	H21	0.962200
O19	H20	0.973277
O22	H24	0.974517
O22	H23	0.975476
O25	H27	0.987922
O25	H26	0.962069

Solvation input


CPCM Dielectric	-0.06971479Eh
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	-686.59611792	Eh
Nuclear Repulsion	615.17483546	Eh
Electronic Energy	-1301.77095339	Eh
One Electron Energy	-2171.94849351	Eh
Two Electron Energy	870.17754013	Eh
Potential Energy	-1368.85083702	Eh
Kinetic Energy	682.25471910	Eh
Virial Ratio	2.00636331

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.45773	-0.15444	-0.61217
y	-1.35982	-0.09140	-1.45122
z	1.12362	0.13470	1.25832
μ [Debye]			5.12420

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59611792	Eh
Dispersion correction	-0.01111962	Eh
Final Single Point Energy	-686.5235899	Eh
CPCM Dielectric	-0.06971479	Eh
Nuclear Repulsion	615.17483546	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF16_orca
O	2.224595	-1.118724	-0.247127
H	2.427304	-0.166079	-0.080951
H	3.054373	-1.534686	-0.497890
H	-2.701599	0.473673	-0.106381
H	-2.423654	-1.551402	0.285250
H	-0.703353	-1.629807	-1.141044
O	2.515439	1.504502	0.288973
H	2.107697	1.889543	-0.512378
O	-1.139832	1.259415	-0.652476
H	-0.786825	0.437995	-1.065857
H	1.782893	1.490798	0.932077
H	-0.724893	1.271447	0.234515
O	-1.744695	-2.264837	0.264301
H	-2.226914	-3.093402	0.188550
O	-3.408255	-0.116727	0.226049
H	-3.511762	0.134849	1.149536
O	-0.148819	-1.079324	-1.723763
H	0.731379	-1.109336	-1.303724
O	1.113924	2.449190	-1.947401
H	0.265271	2.182053	-1.552821
H	1.309257	1.740837	-2.568617
O	0.433173	-1.577457	1.891656
H	-0.352988	-1.883393	1.401852
H	1.138668	-1.569464	1.219423
O	0.178493	1.108455	1.792926
H	-0.113824	1.481144	2.630321
H	0.227104	0.130519	1.924332

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	0.988048
O1	H3	0.961477
H4	O15	0.979002
H5	O13	0.985096
H6	O17	0.974731
O7	H8	0.978097
O7	H11	0.974882
O9	H12	0.979322
O9	H10	0.985002
O13	H14	0.961662
O15	H16	0.962721
O17	H18	0.975747
O19	H21	0.962200
O19	H20	0.973277
O22	H24	0.974517
O22	H23	0.975476
O25	H27	0.987922
O25	H26	0.962069

Solvation input


CPCM Dielectric	-0.06973263Eh
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	-686.59612838	Eh
Nuclear Repulsion	615.17483546	Eh
Electronic Energy	-1301.77096384	Eh
One Electron Energy	-2171.94785124	Eh
Two Electron Energy	870.17688740	Eh
Potential Energy	-1368.84986043	Eh
Kinetic Energy	682.25373205	Eh
Virial Ratio	2.00636478

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.45773	-0.15511	-0.61283
y	-1.35982	-0.09260	-1.45243
z	1.12362	0.13534	1.25896
μ [Debye]			5.12794

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59612838	Eh
Dispersion correction	-0.01111962	Eh
Final Single Point Energy	-686.52360035	Eh
CPCM Dielectric	-0.06973263	Eh
Nuclear Repulsion	615.17483546	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