/9H2O/9Agua-solo/basicity/water CONF30

Title:	/9H2O/9Agua-solo/basicity/water CONF30_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497422
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 CONF30_orca
O	-2.360373	-0.490739	-0.077307
H	-2.705314	0.411072	-0.281810
H	-3.120451	-1.081410	-0.070507
H	1.825094	1.011481	0.741605
H	2.118729	-2.468997	-1.407396
H	0.363620	-3.228892	1.763254
O	-2.960173	2.073350	-0.698299
H	-2.042824	2.250246	-0.973442
O	0.953138	1.505568	0.973574
H	0.307247	0.779755	1.412026
H	-3.038226	2.500880	0.159617
H	0.532508	1.784689	0.097979
O	1.710318	-1.838267	-0.806384
H	0.946449	-1.445643	-1.287334
O	3.047264	0.199842	0.370264
H	2.657255	-0.562205	-0.117804
O	0.936442	-2.450244	1.749941
H	1.206319	-2.349954	0.814327
O	-0.530868	-0.213295	1.959097
H	-1.249917	-0.344117	1.304990
H	-0.010978	-1.057149	1.937256
O	-0.404832	-0.581261	-1.922693
H	-0.733674	-0.833646	-2.792093
H	-1.166929	-0.682291	-1.304067
O	-0.189696	2.055564	-1.289821
H	0.317924	2.604886	-1.897305
H	-0.207647	1.152350	-1.681417
H	3.377417	-0.181515	1.191664

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	0.962630
O1	H2	0.986949
H4	O9	1.028707
H5	O13	0.962203
H6	O17	0.966745
O7	H11	0.961714
O7	H8	0.973923
O9	H10	1.065936
O9	H12	1.010695
O13	H14	0.984359
O15	H16	0.985410
O15	H28	0.963915
O17	H18	0.978910
O19	H20	0.980817
O19	H21	0.991389
O22	H23	0.963167
O22	H24	0.986761
O25	H27	0.984614
O25	H26	0.963571

Solvation input


CPCM Dielectric	-0.14382680Eh
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	-687.05234571	Eh
Nuclear Repulsion	631.73286055	Eh
Electronic Energy	-1318.78520625	Eh
One Electron Energy	-2190.84951405	Eh
Two Electron Energy	872.06430779	Eh
Potential Energy	-1369.65842242	Eh
Kinetic Energy	682.60607671	Eh
Virial Ratio	2.00651367

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.86709	0.31248	-0.55461
y	-1.89469	0.41516	-1.47953
z	-2.42864	-0.10806	-2.53669
μ [Debye]			7.59629

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.05234571	Eh
Dispersion correction	-0.01132097	Eh
Final Single Point Energy	-686.97988865	Eh
CPCM Dielectric	-0.1438268	Eh
Nuclear Repulsion	631.73286055	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF30_orca
O	-2.358889	-0.492844	-0.075253
H	-2.703164	0.409323	-0.280153
H	-3.119800	-1.082396	-0.066578
H	1.823448	1.011503	0.740315
H	2.120514	-2.467481	-1.407759
H	0.349065	-3.219396	1.748509
O	-2.957769	2.070185	-0.692924
H	-2.041242	2.250905	-0.967572
O	0.950367	1.503199	0.973411
H	0.304937	0.776526	1.411532
H	-3.042192	2.510266	0.159028
H	0.529916	1.782861	0.097749
O	1.710968	-1.837902	-0.805819
H	0.946485	-1.446098	-1.286482
O	3.046797	0.201522	0.367371
H	2.658214	-0.561707	-0.119831
O	0.932120	-2.453015	1.754688
H	1.221382	-2.346745	0.824890
O	-0.532706	-0.215140	1.960157
H	-1.253256	-0.342800	1.306452
H	-0.013216	-1.059070	1.934541
O	-0.404261	-0.581950	-1.924360
H	-0.731979	-0.836741	-2.793366
H	-1.166183	-0.683885	-1.306158
O	-0.187898	2.054374	-1.291348
H	0.321891	2.603329	-1.897518
H	-0.206965	1.151452	-1.683593
H	3.381244	-0.178216	1.187988

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	0.962617
O1	H2	0.987124
H4	O9	1.028771
H5	O13	0.962512
H6	O17	0.962980
O7	H11	0.962611
O7	H8	0.973711
O9	H10	1.066107
O9	H12	1.010828
O13	H14	0.984369
O15	H16	0.985333
O15	H28	0.964089
O17	H18	0.979536
O19	H20	0.981234
O19	H21	0.991334
O22	H23	0.963062
O22	H24	0.986453
O25	H27	0.984626
O25	H26	0.963680

Solvation input


CPCM Dielectric	-0.14381593Eh
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	-687.05236982	Eh
Nuclear Repulsion	631.75184324	Eh
Electronic Energy	-1318.80421305	Eh
One Electron Energy	-2190.88637190	Eh
Two Electron Energy	872.08215885	Eh
Potential Energy	-1369.66044404	Eh
Kinetic Energy	682.60807422	Eh
Virial Ratio	2.00651076

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.86067	0.30888	-0.55179
y	-1.86358	0.41409	-1.44949
z	-2.44807	-0.11029	-2.55835
μ [Debye]			7.60447

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.05236982	Eh
Dispersion correction	-0.01132068	Eh
Final Single Point Energy	-686.97994209	Eh
CPCM Dielectric	-0.14381593	Eh
Nuclear Repulsion	631.75184324	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF30_orca
O	-2.355809	-0.495225	-0.071891
H	-2.698510	0.410059	-0.267977
H	-3.119186	-1.081567	-0.058516
H	1.819590	1.009590	0.741663
H	2.128009	-2.464262	-1.407374
H	0.320374	-3.201391	1.730565
O	-2.954625	2.065653	-0.683730
H	-2.038978	2.250439	-0.957600
O	0.944197	1.497812	0.972917
H	0.298248	0.770538	1.410748
H	-3.048580	2.524794	0.158200
H	0.526906	1.776624	0.095174
O	1.716702	-1.835958	-0.805020
H	0.951352	-1.446040	-1.286007
O	3.046976	0.207867	0.361062
H	2.660335	-0.557436	-0.124382
O	0.927835	-2.456806	1.758213
H	1.221652	-2.338486	0.831974
O	-0.537280	-0.219367	1.961858
H	-1.257188	-0.349431	1.306808
H	-0.013599	-1.061063	1.936810
O	-0.401815	-0.584609	-1.928124
H	-0.727742	-0.844347	-2.796293
H	-1.163115	-0.687857	-1.310313
O	-0.184077	2.051293	-1.294562
H	0.330101	2.599643	-1.897718
H	-0.204219	1.148863	-1.687869
H	3.390295	-0.169271	1.179307

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	0.962663
O1	H2	0.987640
H4	O9	1.028665
H5	O13	0.962689
H6	O17	0.961343
O7	H11	0.963579
O7	H8	0.973427
O9	H10	1.066712
O9	H12	1.011089
O13	H14	0.984452
O15	H16	0.985310
O15	H28	0.964171
O17	H18	0.978901
O19	H20	0.981975
O19	H21	0.991626
O22	H23	0.963021
O22	H24	0.985864
O25	H27	0.984620
O25	H26	0.963776

Solvation input


CPCM Dielectric	-0.14400481Eh
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	-687.05238432	Eh
Nuclear Repulsion	631.79275553	Eh
Electronic Energy	-1318.84513984	Eh
One Electron Energy	-2190.96168307	Eh
Two Electron Energy	872.11654323	Eh
Potential Energy	-1369.66216465	Eh
Kinetic Energy	682.60978033	Eh
Virial Ratio	2.00650826

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.86934	0.30132	-0.56802
y	-1.81785	0.41182	-1.40604
z	-2.46041	-0.11507	-2.57548
μ [Debye]			7.59682

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.05238432	Eh
Dispersion correction	-0.0113222	Eh
Final Single Point Energy	-686.97999178	Eh
CPCM Dielectric	-0.14400481	Eh
Nuclear Repulsion	631.79275553	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF30_orca
O	-2.354503	-0.495410	-0.068913
H	-2.696139	0.410145	-0.266457
H	-3.118859	-1.080385	-0.051984
H	1.817406	1.009681	0.738692
H	2.132549	-2.461793	-1.406229
H	0.303552	-3.193592	1.720700
O	-2.953699	2.065280	-0.678752
H	-2.038609	2.250356	-0.954006
O	0.941650	1.495524	0.972571
H	0.297483	0.767363	1.412644
H	-3.048549	2.527494	0.160539
H	0.522384	1.774280	0.095568
O	1.719925	-1.834141	-0.804204
H	0.954805	-1.445271	-1.286041
O	3.047884	0.212017	0.357988
H	2.661989	-0.555043	-0.125545
O	0.923443	-2.458290	1.757565
H	1.224527	-2.339248	0.833939
O	-0.539767	-0.220086	1.962668
H	-1.259281	-0.349916	1.306665
H	-0.016627	-1.062175	1.938592
O	-0.400859	-0.587063	-1.929732
H	-0.726140	-0.848913	-2.797542
H	-1.161950	-0.689958	-1.312028
O	-0.182187	2.048862	-1.296389
H	0.335040	2.596603	-1.897448
H	-0.202823	1.146755	-1.690281
H	3.395217	-0.163013	1.175345

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	0.962664
O1	H2	0.987810
H4	O9	1.028441
H5	O13	0.962621
H6	O17	0.962441
O7	H11	0.962833
O7	H8	0.973349
O9	H10	1.067162
O9	H12	1.011248
O13	H14	0.984274
O15	H16	0.985444
O15	H28	0.964033
O17	H18	0.978728
O19	H20	0.982291
O19	H21	0.991650
O22	H23	0.963051
O22	H24	0.985599
O25	H27	0.984568
O25	H26	0.963751

Solvation input


CPCM Dielectric	-0.14406569Eh
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	-687.05237817	Eh
Nuclear Repulsion	631.81255242	Eh
Electronic Energy	-1318.86493059	Eh
One Electron Energy	-2191.00055937	Eh
Two Electron Energy	872.13562878	Eh
Potential Energy	-1369.66192974	Eh
Kinetic Energy	682.60955157	Eh
Virial Ratio	2.00650859

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.86877	0.29767	-0.57110
y	-1.80764	0.41002	-1.39762
z	-2.46576	-0.11707	-2.58283
μ [Debye]			7.60441

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.05237817	Eh
Dispersion correction	-0.0113221	Eh
Final Single Point Energy	-686.98000716	Eh
CPCM Dielectric	-0.14406569	Eh
Nuclear Repulsion	631.81255242	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF30_orca
O	-2.354503	-0.495410	-0.068913
H	-2.696139	0.410145	-0.266457
H	-3.118859	-1.080385	-0.051984
H	1.817406	1.009681	0.738692
H	2.132549	-2.461793	-1.406229
H	0.303552	-3.193592	1.720700
O	-2.953699	2.065280	-0.678752
H	-2.038609	2.250356	-0.954006
O	0.941650	1.495524	0.972571
H	0.297483	0.767363	1.412644
H	-3.048549	2.527494	0.160539
H	0.522384	1.774280	0.095568
O	1.719925	-1.834141	-0.804204
H	0.954805	-1.445271	-1.286041
O	3.047884	0.212017	0.357988
H	2.661989	-0.555043	-0.125545
O	0.923443	-2.458290	1.757565
H	1.224527	-2.339248	0.833939
O	-0.539767	-0.220086	1.962668
H	-1.259281	-0.349916	1.306665
H	-0.016627	-1.062175	1.938592
O	-0.400859	-0.587063	-1.929732
H	-0.726140	-0.848913	-2.797542
H	-1.161950	-0.689958	-1.312028
O	-0.182187	2.048862	-1.296389
H	0.335040	2.596603	-1.897448
H	-0.202823	1.146755	-1.690281
H	3.395217	-0.163013	1.175345

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	0.962664
O1	H2	0.987810
H4	O9	1.028441
H5	O13	0.962621
H6	O17	0.962441
O7	H11	0.962833
O7	H8	0.973349
O9	H10	1.067162
O9	H12	1.011248
O13	H14	0.984274
O15	H16	0.985444
O15	H28	0.964033
O17	H18	0.978728
O19	H20	0.982291
O19	H21	0.991650
O22	H23	0.963051
O22	H24	0.985599
O25	H27	0.984568
O25	H26	0.963751

Solvation input


CPCM Dielectric	-0.14406578Eh
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	-687.05237957	Eh
Nuclear Repulsion	631.81255242	Eh
Electronic Energy	-1318.86493199	Eh
One Electron Energy	-2191.00056066	Eh
Two Electron Energy	872.13562868	Eh
Potential Energy	-1369.66198121	Eh
Kinetic Energy	682.60960165	Eh
Virial Ratio	2.00650852

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.86877	0.29767	-0.57110
y	-1.80764	0.41000	-1.39763
z	-2.46576	-0.11713	-2.58289
μ [Debye]			7.60454

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.05237957	Eh
Dispersion correction	-0.0113221	Eh
Final Single Point Energy	-686.98000856	Eh
CPCM Dielectric	-0.14406578	Eh
Nuclear Repulsion	631.81255242	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