/9H2O/9Agua-solo/basicity/water CONF61

Title:	/9H2O/9Agua-solo/basicity/water CONF61_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497442
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF61_orca
O	0.734039	-1.441736	-0.301813
H	0.972725	-2.318742	-0.682124
H	0.270133	-1.609296	0.552613
H	1.562791	1.485338	0.592683
H	1.310134	-4.480692	-0.724414
H	-3.485165	0.063282	0.258401
O	-0.546349	-1.603602	2.081536
H	0.150632	-1.698783	2.736391
O	0.830321	2.220466	0.636846
H	0.050034	1.832205	1.167866
H	-0.783698	-0.658717	2.117799
H	0.490939	2.351832	-0.332849
O	1.364779	-3.820097	-1.420870
H	2.302322	-3.772158	-1.633199
O	2.532987	0.374282	0.455709
H	1.956280	-0.370807	0.147315
O	-2.947434	0.816374	-0.022517
H	-2.340424	0.449656	-0.702808
O	-1.133521	1.133727	1.873495
H	-1.488738	1.633601	2.617324
H	-1.869070	1.064982	1.202950
O	-1.021950	-0.070334	-1.752851
H	-0.374076	-0.631396	-1.252614
H	-1.224275	-0.546371	-2.564654
O	-0.012096	2.414007	-1.736182
H	-0.780298	2.996559	-1.738605
H	-0.381421	1.506302	-1.863363
H	3.102101	0.580047	-0.294890

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	H2	0.985265
O1	H3	0.986574
H4	O9	1.038689
H5	O13	0.961469
H6	O17	0.967066
O7	H11	0.974914
O7	H8	0.961081
O9	H10	1.020577
O9	H12	1.035734
O13	H14	0.962480
O15	H16	0.991391
O15	H28	0.964173
O17	H18	0.982720
O19	H21	0.997692
O19	H20	0.964020
O22	H23	0.992355
O22	H24	0.962585
O25	H27	0.988182
O25	H26	0.964109

Solvation input


CPCM Dielectric	-0.13967655Eh
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	-687.04577903	Eh
Nuclear Repulsion	616.65135921	Eh
Electronic Energy	-1303.69713825	Eh
One Electron Energy	-2161.39677046	Eh
Two Electron Energy	857.69963221	Eh
Potential Energy	-1369.66810897	Eh
Kinetic Energy	682.62232994	Eh
Virial Ratio	2.00648008

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.11456	0.35279	0.23823
y	-1.79663	0.63056	-1.16607
z	-0.00177	0.07092	0.06915
μ [Debye]			3.03024

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04577903	Eh
Dispersion correction	-0.01069468	Eh
Final Single Point Energy	-686.97749093	Eh
CPCM Dielectric	-0.13967655	Eh
Nuclear Repulsion	616.65135921	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF61_orca
O	0.729370	-1.440861	-0.302623
H	0.969757	-2.318567	-0.680450
H	0.265278	-1.607498	0.551812
H	1.563911	1.487738	0.586346
H	1.313625	-4.482937	-0.720362
H	-3.481174	0.057388	0.256560
O	-0.543937	-1.603465	2.083036
H	0.157672	-1.698252	2.734696
O	0.829272	2.220351	0.637258
H	0.053497	1.828364	1.171798
H	-0.783886	-0.658495	2.121285
H	0.483589	2.352798	-0.329808
O	1.364901	-3.822133	-1.418577
H	2.302586	-3.773890	-1.631726
O	2.530093	0.372270	0.456367
H	1.952166	-0.370839	0.145735
O	-2.945711	0.808870	-0.019589
H	-2.341158	0.446106	-0.702330
O	-1.133526	1.133475	1.874433
H	-1.489494	1.635990	2.615957
H	-1.868760	1.060656	1.204087
O	-1.023634	-0.066418	-1.755395
H	-0.376880	-0.628542	-1.255203
H	-1.225810	-0.541094	-2.568110
O	-0.007513	2.415917	-1.736476
H	-0.770733	3.004874	-1.744849
H	-0.383572	1.511034	-1.864314
H	3.101780	0.577078	-0.292360

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	H2	0.985346
O1	H3	0.986513
H4	O9	1.038753
H5	O13	0.962702
H6	O17	0.963174
O7	H11	0.975708
O7	H8	0.962237
O9	H10	1.020399
O9	H12	1.035498
O13	H14	0.962815
O15	H16	0.991314
O15	H28	0.964036
O17	H18	0.981436
O19	H21	0.997615
O19	H20	0.963894
O22	H23	0.992203
O22	H24	0.962652
O25	H27	0.988219
O25	H26	0.964077

Solvation input


CPCM Dielectric	-0.13959083Eh
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	-687.04583305	Eh
Nuclear Repulsion	616.68827578	Eh
Electronic Energy	-1303.73410883	Eh
One Electron Energy	-2161.47697197	Eh
Two Electron Energy	857.74286314	Eh
Potential Energy	-1369.67475122	Eh
Kinetic Energy	682.62891817	Eh
Virial Ratio	2.00647045

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.11080	0.35085	0.24005
y	-1.78357	0.63239	-1.15117
z	-0.01483	0.07000	0.05517
μ [Debye]			2.99228

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04583305	Eh
Dispersion correction	-0.01069335	Eh
Final Single Point Energy	-686.97755419	Eh
CPCM Dielectric	-0.13959083	Eh
Nuclear Repulsion	616.68827578	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF61_orca
O	0.720030	-1.438534	-0.305248
H	0.962466	-2.317229	-0.679137
H	0.258549	-1.603708	0.551032
H	1.557117	1.479903	0.595961
H	1.318982	-4.486934	-0.712486
H	-3.475185	0.043075	0.257118
O	-0.539244	-1.602192	2.085672
H	0.168058	-1.698737	2.732541
O	0.828985	2.219592	0.637515
H	0.044045	1.835276	1.163820
H	-0.779411	-0.656593	2.126930
H	0.496135	2.353606	-0.333810
O	1.365578	-3.826282	-1.412905
H	2.303687	-3.777279	-1.625794
O	2.526490	0.368308	0.454940
H	1.946495	-0.373634	0.145259
O	-2.943280	0.794217	-0.014141
H	-2.340598	0.437431	-0.699761
O	-1.132682	1.132662	1.875179
H	-1.489085	1.637134	2.615039
H	-1.869347	1.052419	1.207090
O	-1.026154	-0.056574	-1.762067
H	-0.382528	-0.621642	-1.261632
H	-1.229345	-0.529129	-2.575827
O	-0.001364	2.423649	-1.737579
H	-0.761737	3.016064	-1.747151
H	-0.379949	1.520110	-1.867771
H	3.094983	0.574930	-0.295532

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	H2	0.985227
O1	H3	0.986642
H4	O9	1.038770
H5	O13	0.963960
H6	O17	0.959541
O7	H11	0.976494
O7	H8	0.963347
O9	H10	1.020209
O9	H12	1.035481
O13	H14	0.963209
O15	H16	0.991350
O15	H28	0.963891
O17	H18	0.980100
O19	H21	0.997726
O19	H20	0.963799
O22	H23	0.991963
O22	H24	0.962705
O25	H27	0.988261
O25	H26	0.963958

Solvation input


CPCM Dielectric	-0.13951975Eh
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	-687.04584155	Eh
Nuclear Repulsion	616.68890120	Eh
Electronic Energy	-1303.73474275	Eh
One Electron Energy	-2161.47604257	Eh
Two Electron Energy	857.74129982	Eh
Potential Energy	-1369.67696122	Eh
Kinetic Energy	682.63111967	Eh
Virial Ratio	2.00646721

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.10835	0.34461	0.23626
y	-1.77544	0.63796	-1.13749
z	-0.02233	0.06880	0.04647
μ [Debye]			2.95533

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04584155	Eh
Dispersion correction	-0.01069215	Eh
Final Single Point Energy	-686.97757072	Eh
CPCM Dielectric	-0.13951975	Eh
Nuclear Repulsion	616.6889012	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF61_orca
O	0.714193	-1.437931	-0.307262
H	0.958213	-2.316836	-0.678911
H	0.254684	-1.602285	0.550454
H	1.557379	1.480892	0.593442
H	1.321973	-4.488402	-0.707164
H	-3.471810	0.030450	0.259001
O	-0.536405	-1.601013	2.087657
H	0.173966	-1.698130	2.730737
O	0.828369	2.219437	0.638445
H	0.045359	1.832604	1.165850
H	-0.775658	-0.655329	2.130201
H	0.493766	2.355462	-0.332058
O	1.365698	-3.829183	-1.408881
H	2.303677	-3.778424	-1.621995
O	2.523075	0.365726	0.454682
H	1.941889	-0.375061	0.144287
O	-2.943451	0.785811	-0.010654
H	-2.340666	0.435571	-0.700008
O	-1.133268	1.131810	1.875855
H	-1.490343	1.637947	2.614297
H	-1.869095	1.050442	1.206745
O	-1.027321	-0.050892	-1.766370
H	-0.385522	-0.617974	-1.266141
H	-1.231329	-0.522083	-2.580695
O	0.003540	2.427552	-1.738015
H	-0.754490	3.022941	-1.751105
H	-0.377422	1.525333	-1.869879
H	3.092687	0.571463	-0.295211

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	H2	0.984958
O1	H3	0.986832
H4	O9	1.038715
H5	O13	0.963789
H6	O17	0.960441
O7	H11	0.976407
O7	H8	0.963125
O9	H10	1.020245
O9	H12	1.035538
O13	H14	0.963223
O15	H16	0.991407
O15	H28	0.963911
O17	H18	0.980422
O19	H21	0.997883
O19	H20	0.963833
O22	H23	0.991825
O22	H24	0.962687
O25	H27	0.988190
O25	H26	0.963986

Solvation input


CPCM Dielectric	-0.13950402Eh
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	-687.04584294	Eh
Nuclear Repulsion	616.64700118	Eh
Electronic Energy	-1303.69284412	Eh
One Electron Energy	-2161.39603821	Eh
Two Electron Energy	857.70319409	Eh
Potential Energy	-1369.67603684	Eh
Kinetic Energy	682.63019390	Eh
Virial Ratio	2.00646858

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.09824	0.34324	0.24500
y	-1.76637	0.64001	-1.12636
z	-0.03282	0.06776	0.03494
μ [Debye]			2.93126

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04584294	Eh
Dispersion correction	-0.01068991	Eh
Final Single Point Energy	-686.97758024	Eh
CPCM Dielectric	-0.13950402	Eh
Nuclear Repulsion	616.64700118	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF61_orca
O	0.708153	-1.437564	-0.310242
H	0.953339	-2.316339	-0.680173
H	0.248886	-1.601418	0.547897
H	1.557781	1.482342	0.589963
H	1.321313	-4.490124	-0.702077
H	-3.474344	0.022334	0.263489
O	-0.530112	-1.599096	2.089550
H	0.179367	-1.694120	2.732478
O	0.827881	2.219675	0.638855
H	0.047202	1.830106	1.168163
H	-0.771725	-0.654436	2.131911
H	0.491131	2.358268	-0.330685
O	1.366814	-3.831610	-1.403203
H	2.304959	-3.781157	-1.614729
O	2.518677	0.362434	0.454103
H	1.936754	-0.377376	0.142646
O	-2.942027	0.777090	-0.009393
H	-2.338234	0.423135	-0.696900
O	-1.133583	1.131060	1.876078
H	-1.491336	1.636771	2.614552
H	-1.870632	1.044636	1.208375
O	-1.027435	-0.043676	-1.772522
H	-0.385669	-0.611828	-1.273898
H	-1.232761	-0.513734	-2.587109
O	0.009404	2.433432	-1.739543
H	-0.747272	3.030373	-1.751779
H	-0.373321	1.532407	-1.872729
H	3.088450	0.568313	-0.295723

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	H2	0.984485
O1	H3	0.987004
H4	O9	1.038655
H5	O13	0.962958
H6	O17	0.963059
O7	H11	0.975989
O7	H8	0.962157
O9	H10	1.020486
O9	H12	1.035672
O13	H14	0.963019
O15	H16	0.991443
O15	H28	0.963985
O17	H18	0.981079
O19	H21	0.998267
O19	H20	0.963885
O22	H23	0.991608
O22	H24	0.962635
O25	H27	0.987959
O25	H26	0.963871

Solvation input


CPCM Dielectric	-0.13942153Eh
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	-687.04584137	Eh
Nuclear Repulsion	616.61918947	Eh
Electronic Energy	-1303.66503085	Eh
One Electron Energy	-2161.34904168	Eh
Two Electron Energy	857.68401083	Eh
Potential Energy	-1369.67452870	Eh
Kinetic Energy	682.62868732	Eh
Virial Ratio	2.00647080

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.10686	0.34035	0.23348
y	-1.76747	0.64188	-1.12559
z	-0.02821	0.06700	0.03879
μ [Debye]			2.92358

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04584137	Eh
Dispersion correction	-0.01068712	Eh
Final Single Point Energy	-686.97758174	Eh
CPCM Dielectric	-0.13942153	Eh
Nuclear Repulsion	616.61918947	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF61_orca
O	0.708153	-1.437564	-0.310242
H	0.953339	-2.316339	-0.680173
H	0.248886	-1.601418	0.547897
H	1.557781	1.482342	0.589963
H	1.321313	-4.490124	-0.702077
H	-3.474344	0.022334	0.263489
O	-0.530112	-1.599096	2.089550
H	0.179367	-1.694120	2.732478
O	0.827881	2.219675	0.638855
H	0.047202	1.830106	1.168163
H	-0.771725	-0.654436	2.131911
H	0.491131	2.358268	-0.330685
O	1.366814	-3.831610	-1.403203
H	2.304959	-3.781157	-1.614729
O	2.518677	0.362434	0.454103
H	1.936754	-0.377376	0.142646
O	-2.942027	0.777090	-0.009393
H	-2.338234	0.423135	-0.696900
O	-1.133583	1.131060	1.876078
H	-1.491336	1.636771	2.614552
H	-1.870632	1.044636	1.208375
O	-1.027435	-0.043676	-1.772522
H	-0.385669	-0.611828	-1.273898
H	-1.232761	-0.513734	-2.587109
O	0.009404	2.433432	-1.739543
H	-0.747272	3.030373	-1.751779
H	-0.373321	1.532407	-1.872729
H	3.088450	0.568313	-0.295723

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	H2	0.984485
O1	H3	0.987004
H4	O9	1.038655
H5	O13	0.962958
H6	O17	0.963059
O7	H11	0.975989
O7	H8	0.962157
O9	H10	1.020486
O9	H12	1.035672
O13	H14	0.963019
O15	H16	0.991443
O15	H28	0.963985
O17	H18	0.981079
O19	H21	0.998267
O19	H20	0.963885
O22	H23	0.991608
O22	H24	0.962635
O25	H27	0.987959
O25	H26	0.963871

Solvation input


CPCM Dielectric	-0.13941805Eh
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	-687.04589024	Eh
Nuclear Repulsion	616.61918947	Eh
Electronic Energy	-1303.66507971	Eh
One Electron Energy	-2161.34891457	Eh
Two Electron Energy	857.68383486	Eh
Potential Energy	-1369.67489975	Eh
Kinetic Energy	682.62900951	Eh
Virial Ratio	2.00647040

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.10686	0.33998	0.23311
y	-1.76747	0.64253	-1.12494
z	-0.02821	0.06610	0.03789
μ [Debye]			2.92171

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04589024	Eh
Dispersion correction	-0.01068712	Eh
Final Single Point Energy	-686.97763061	Eh
CPCM Dielectric	-0.13941805	Eh
Nuclear Repulsion	616.61918947	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

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances