/9H2O/9Agua-solo/basicity/water CONF133

Title:	/9H2O/9Agua-solo/basicity/water CONF133_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497341
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H19O9
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]

28
/9H2O/9Agua-solo/basicity/water CONF133_orca
O	-2.011408	-1.515679	0.828732
H	-2.587182	-2.234533	1.110745
H	-2.186688	-1.387900	-0.134919
H	0.681704	1.196979	1.322098
H	1.279380	-0.594544	-2.956375
H	-0.256628	-1.908336	0.689501
O	3.342067	0.476434	-0.789221
H	2.967782	0.416082	0.108108
O	-0.081752	1.835787	1.097077
H	-0.945066	1.448431	1.523325
H	4.006285	-0.217498	-0.818552
H	-0.209527	1.811083	0.069071
O	1.115344	-0.422829	-2.023337
H	1.975092	-0.111864	-1.649559
O	1.799901	0.163735	1.533242
H	2.071836	0.050664	2.451006
O	0.701210	-2.014087	0.521289
H	0.808868	-1.754915	-0.405297
O	-2.162764	0.832268	2.091048
H	-2.201641	-0.052422	1.650853
H	-2.921338	1.318736	1.747620
O	-2.253618	-1.148948	-1.831599
H	-1.318511	-1.109757	-2.050325
H	-2.570651	-0.250042	-1.989438
O	-0.404080	1.715898	-1.400534
H	0.002369	2.483365	-1.816086
H	0.125872	0.938940	-1.704355
H	1.401798	-0.703891	1.240890

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.987762
O1	H2	0.963223
H4	O9	1.020576
H5	O13	0.962784
H6	O17	0.978229
O7	H8	0.974131
O7	H11	0.961035
O9	H10	1.037807
O9	H12	1.036211
O13	H14	0.987712
O15	H16	0.963859
O15	H28	0.998364
O17	H18	0.968154
O19	H20	0.988918
O19	H21	0.964380
O22	H23	0.961146
O22	H24	0.966155
O25	H26	0.962751
O25	H27	0.988342

Solvation input


CPCM Dielectric	-0.14405433Eh
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	-687.04419530	Eh
Nuclear Repulsion	626.20002453	Eh
Electronic Energy	-1313.24421982	Eh
One Electron Energy	-2179.71913561	Eh
Two Electron Energy	866.47491578	Eh
Potential Energy	-1369.65757668	Eh
Kinetic Energy	682.61338139	Eh
Virial Ratio	2.00649096

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.02396	-0.31181	-0.28785
y	-0.41194	0.61845	0.20652
z	-1.37984	0.35649	-1.02336
μ [Debye]			2.75262

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.0441953	Eh
Dispersion correction	-0.0110864	Eh
Final Single Point Energy	-686.97732178	Eh
CPCM Dielectric	-0.14405433	Eh
Nuclear Repulsion	626.20002453	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF133_orca
O	-2.011848	-1.514695	0.827603
H	-2.584469	-2.235719	1.110153
H	-2.190622	-1.386334	-0.134845
H	0.679186	1.196197	1.321597
H	1.283357	-0.589741	-2.955079
H	-0.256862	-1.907552	0.687348
O	3.348159	0.477006	-0.789123
H	2.966675	0.423336	0.106149
O	-0.083858	1.835100	1.095372
H	-0.947662	1.449171	1.521484
H	4.003267	-0.227701	-0.814234
H	-0.208965	1.809660	0.067287
O	1.118502	-0.419239	-2.022255
H	1.978385	-0.110939	-1.647169
O	1.799294	0.164894	1.531060
H	2.070848	0.052754	2.449013
O	0.701326	-2.014048	0.520568
H	0.810293	-1.754992	-0.405875
O	-2.164049	0.833187	2.091851
H	-2.197295	-0.055819	1.659591
H	-2.924444	1.313058	1.744290
O	-2.263762	-1.147524	-1.829052
H	-1.328196	-1.122569	-2.058269
H	-2.564294	-0.244018	-1.976192
O	-0.402519	1.717211	-1.402934
H	0.006871	2.484102	-1.818415
H	0.128495	0.939784	-1.704330
H	1.402844	-0.703406	1.239396

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.987291
O1	H2	0.963122
H4	O9	1.020593
H5	O13	0.962501
H6	O17	0.978407
O7	H8	0.974640
O7	H11	0.962501
O9	H10	1.037627
O9	H12	1.035982
O13	H14	0.987490
O15	H16	0.963823
O15	H28	0.998091
O17	H18	0.968132
O19	H20	0.989083
O19	H21	0.963989
O22	H23	0.963560
O22	H24	0.963480
O25	H26	0.963507
O25	H27	0.988538

Solvation input


CPCM Dielectric	-0.14425092Eh
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	-687.04419519	Eh
Nuclear Repulsion	626.04273890	Eh
Electronic Energy	-1313.08693408	Eh
One Electron Energy	-2179.38912410	Eh
Two Electron Energy	866.30219002	Eh
Potential Energy	-1369.65681759	Eh
Kinetic Energy	682.61262241	Eh
Virial Ratio	2.00649208

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.03337	-0.31466	-0.28129
y	-0.43590	0.61693	0.18104
z	-1.37057	0.35605	-1.01453
μ [Debye]			2.71528

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04419519	Eh
Dispersion correction	-0.01108355	Eh
Final Single Point Energy	-686.97737681	Eh
CPCM Dielectric	-0.14425092	Eh
Nuclear Repulsion	626.0427389	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF133_orca
O	-2.010229	-1.516253	0.828321
H	-2.577476	-2.240681	1.112580
H	-2.194899	-1.388104	-0.132964
H	0.675464	1.198302	1.315305
H	1.291551	-0.579123	-2.952741
H	-0.255921	-1.906285	0.682005
O	3.362065	0.475347	-0.784403
H	2.969971	0.430355	0.107199
O	-0.090876	1.834170	1.091182
H	-0.952113	1.447124	1.521044
H	3.997806	-0.249371	-0.804890
H	-0.215846	1.809303	0.063452
O	1.126978	-0.412439	-2.019418
H	1.986006	-0.101410	-1.645637
O	1.797096	0.169172	1.525100
H	2.067574	0.059344	2.443643
O	0.702657	-2.013682	0.516715
H	0.812909	-1.754069	-0.409351
O	-2.166840	0.829521	2.093915
H	-2.195501	-0.057991	1.659136
H	-2.928707	1.306773	1.747218
O	-2.287796	-1.143949	-1.821735
H	-1.354030	-1.152113	-2.071372
H	-2.552006	-0.226575	-1.946609
O	-0.397028	1.718743	-1.409768
H	0.018931	2.484376	-1.822785
H	0.137157	0.940630	-1.705850
H	1.401773	-0.699934	1.235650

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.987215
O1	H2	0.963000
H4	O9	1.020704
H5	O13	0.962268
H6	O17	0.978635
O7	H8	0.975047
O7	H11	0.964263
O9	H10	1.037456
O9	H12	1.035599
O13	H14	0.987107
O15	H16	0.963816
O15	H28	0.997701
O17	H18	0.968066
O19	H20	0.988702
O19	H21	0.963540
O22	H23	0.966594
O22	H24	0.962796
O25	H26	0.964261
O25	H27	0.989180

Solvation input


CPCM Dielectric	-0.14476737Eh
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	-687.04417728	Eh
Nuclear Repulsion	625.73133215	Eh
Electronic Energy	-1312.77550942	Eh
One Electron Energy	-2178.74195936	Eh
Two Electron Energy	865.96644994	Eh
Potential Energy	-1369.65308602	Eh
Kinetic Energy	682.60890874	Eh
Virial Ratio	2.00649753

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.04681	-0.32174	-0.27493
y	-0.45837	0.61286	0.15449
z	-1.36243	0.35454	-1.00789
μ [Debye]			2.68433

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04417728	Eh
Dispersion correction	-0.01107725	Eh
Final Single Point Energy	-686.97743282	Eh
CPCM Dielectric	-0.14476737	Eh
Nuclear Repulsion	625.73133215	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF133_orca
O	-2.009385	-1.517432	0.828931
H	-2.575660	-2.242377	1.113948
H	-2.195868	-1.389067	-0.132252
H	0.672079	1.197428	1.315683
H	1.294179	-0.575691	-2.953563
H	-0.255502	-1.905727	0.680762
O	3.364761	0.473215	-0.781666
H	2.973321	0.426297	0.109810
O	-0.092596	1.834456	1.089401
H	-0.955639	1.448589	1.516580
H	3.999890	-0.250743	-0.803230
H	-0.213700	1.809888	0.061308
O	1.128870	-0.409563	-2.020183
H	1.988974	-0.103665	-1.644607
O	1.796295	0.171315	1.523739
H	2.066750	0.061353	2.442268
O	0.702993	-2.012798	0.514893
H	0.812798	-1.752730	-0.411111
O	-2.167238	0.828459	2.093898
H	-2.196017	-0.060325	1.661368
H	-2.930794	1.303933	1.748063
O	-2.293112	-1.143014	-1.820185
H	-1.360745	-1.153517	-2.068913
H	-2.552808	-0.223431	-1.940087
O	-0.395762	1.719205	-1.411822
H	0.020845	2.484573	-1.824116
H	0.138877	0.940995	-1.707480
H	1.402871	-0.698450	1.233488

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.987485
O1	H2	0.963041
H4	O9	1.020655
H5	O13	0.962353
H6	O17	0.978616
O7	H8	0.974759
O7	H11	0.963311
O9	H10	1.037409
O9	H12	1.035493
O13	H14	0.987122
O15	H16	0.963812
O15	H28	0.997757
O17	H18	0.968078
O19	H20	0.988862
O19	H21	0.963688
O22	H23	0.965031
O22	H24	0.963043
O25	H26	0.964021
O25	H27	0.989375

Solvation input


CPCM Dielectric	-0.14483007Eh
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	-687.04417044	Eh
Nuclear Repulsion	625.68436983	Eh
Electronic Energy	-1312.72854027	Eh
One Electron Energy	-2178.64251876	Eh
Two Electron Energy	865.91397850	Eh
Potential Energy	-1369.65593716	Eh
Kinetic Energy	682.61176672	Eh
Virial Ratio	2.00649330

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.04991	-0.32315	-0.27324
y	-0.46664	0.61163	0.14498
z	-1.35497	0.35461	-1.00036
μ [Debye]			2.66149

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04417044	Eh
Dispersion correction	-0.01107475	Eh
Final Single Point Energy	-686.9774474	Eh
CPCM Dielectric	-0.14483007	Eh
Nuclear Repulsion	625.68436983	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF133_orca
O	-2.009385	-1.517432	0.828931
H	-2.575660	-2.242377	1.113948
H	-2.195868	-1.389067	-0.132252
H	0.672079	1.197428	1.315683
H	1.294179	-0.575691	-2.953563
H	-0.255502	-1.905727	0.680762
O	3.364761	0.473215	-0.781666
H	2.973321	0.426297	0.109810
O	-0.092596	1.834456	1.089401
H	-0.955639	1.448589	1.516580
H	3.999890	-0.250743	-0.803230
H	-0.213700	1.809888	0.061308
O	1.128870	-0.409563	-2.020183
H	1.988974	-0.103665	-1.644607
O	1.796295	0.171315	1.523739
H	2.066750	0.061353	2.442268
O	0.702993	-2.012798	0.514893
H	0.812798	-1.752730	-0.411111
O	-2.167238	0.828459	2.093898
H	-2.196017	-0.060325	1.661368
H	-2.930794	1.303933	1.748063
O	-2.293112	-1.143014	-1.820185
H	-1.360745	-1.153517	-2.068913
H	-2.552808	-0.223431	-1.940087
O	-0.395762	1.719205	-1.411822
H	0.020845	2.484573	-1.824116
H	0.138877	0.940995	-1.707480
H	1.402871	-0.698450	1.233488

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.987485
O1	H2	0.963041
H4	O9	1.020655
H5	O13	0.962353
H6	O17	0.978616
O7	H8	0.974759
O7	H11	0.963311
O9	H10	1.037409
O9	H12	1.035493
O13	H14	0.987122
O15	H16	0.963812
O15	H28	0.997757
O17	H18	0.968078
O19	H20	0.988862
O19	H21	0.963688
O22	H23	0.965031
O22	H24	0.963043
O25	H26	0.964021
O25	H27	0.989375

Solvation input


CPCM Dielectric	-0.14481607Eh
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	-687.04417476	Eh
Nuclear Repulsion	625.68436983	Eh
Electronic Energy	-1312.72854459	Eh
One Electron Energy	-2178.64279321	Eh
Two Electron Energy	865.91424861	Eh
Potential Energy	-1369.65601205	Eh
Kinetic Energy	682.61183729	Eh
Virial Ratio	2.00649320

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.04991	-0.32313	-0.27322
y	-0.46664	0.61145	0.14481
z	-1.35497	0.35434	-1.00062
μ [Debye]			2.66206

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04417476	Eh
Dispersion correction	-0.01107475	Eh
Final Single Point Energy	-686.97745172	Eh
CPCM Dielectric	-0.14481607	Eh
Nuclear Repulsion	625.68436983	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