/9H2O/9Agua-solo/basicity/water CONF64

Title:	/9H2O/9Agua-solo/basicity/water CONF64_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497446
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 CONF64_orca
O	-2.303811	-0.358766	-0.172937
H	-3.134500	-0.668417	0.202895
H	-2.148105	0.539015	0.212401
H	2.161906	0.541890	-0.031499
H	0.264347	0.749902	3.410941
H	0.998374	-4.183343	-0.158720
O	-1.625632	2.041070	0.853497
H	-1.110391	2.401912	0.123694
O	1.695555	-0.053673	-0.719348
H	1.030629	-0.640589	-0.179190
H	-0.954764	1.726234	1.488396
H	1.140561	0.564070	-1.339684
O	0.368290	0.869770	2.461076
H	0.268584	-0.016429	2.071130
O	2.703225	1.416453	1.118101
H	1.958920	1.318851	1.748585
O	0.339656	-4.030165	0.527225
H	0.757961	-4.352163	1.333431
O	0.075243	-1.359432	0.692442
H	-0.830490	-1.131117	0.384272
H	0.162305	-2.343086	0.651507
O	-1.862656	0.085753	-2.829725
H	-2.517339	0.720468	-3.139651
H	-2.137469	-0.127499	-1.913113
O	0.326050	1.464535	-2.184685
H	-0.482055	0.968275	-2.480630
H	0.812933	1.674328	-2.989655
H	3.437466	0.941507	1.523111

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	0.989313
O1	H2	0.962901
H4	O9	1.022406
H5	O13	0.963024
H6	O17	0.963272
O7	H11	0.975850
O7	H8	0.963479
O9	H12	1.036553
O9	H10	1.038445
O13	H14	0.973318
O15	H28	0.963699
O15	H16	0.980319
O17	H18	0.963654
O19	H21	0.988347
O19	H20	0.983590
O22	H24	0.980396
O22	H23	0.963082
O25	H27	0.963870
O25	H26	0.993424

Solvation input


CPCM Dielectric	-0.13974791Eh
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	-687.04237003	Eh
Nuclear Repulsion	609.32905147	Eh
Electronic Energy	-1296.37142150	Eh
One Electron Energy	-2146.94404367	Eh
Two Electron Energy	850.57262217	Eh
Potential Energy	-1369.65620681	Eh
Kinetic Energy	682.61383678	Eh
Virial Ratio	2.00648761

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.23047	0.68763	0.91810
y	-1.22070	-0.23389	-1.45459
z	1.20376	0.03433	1.23809
μ [Debye]			5.38694

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04237003	Eh
Dispersion correction	-0.01044191	Eh
Final Single Point Energy	-686.9751982	Eh
CPCM Dielectric	-0.13974791	Eh
Nuclear Repulsion	609.32905147	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF64_orca
O	-2.303661	-0.360827	-0.174551
H	-3.134516	-0.669934	0.201033
H	-2.148568	0.538122	0.207654
H	2.159242	0.547071	-0.034257
H	0.267945	0.745669	3.412041
H	0.997326	-4.178771	-0.153682
O	-1.624407	2.033080	0.854673
H	-1.110607	2.399332	0.127062
O	1.696124	-0.051993	-0.721354
H	1.032505	-0.639166	-0.180089
H	-0.952749	1.720295	1.489664
H	1.139337	0.562243	-1.344255
O	0.369860	0.867434	2.462323
H	0.266620	-0.017691	2.070047
O	2.702552	1.414795	1.119540
H	1.956896	1.315923	1.748570
O	0.338528	-4.026529	0.531882
H	0.759656	-4.341766	1.338139
O	0.074652	-1.356991	0.690854
H	-0.830902	-1.128320	0.381869
H	0.160553	-2.340855	0.650994
O	-1.862384	0.088926	-2.829043
H	-2.516080	0.725351	-3.134925
H	-2.136402	-0.128712	-1.913086
O	0.327451	1.464878	-2.187332
H	-0.482897	0.971174	-2.480435
H	0.813490	1.669445	-2.993644
H	3.435255	0.937202	1.524166

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	0.962772
O1	H3	0.989062
H4	O9	1.022477
H5	O13	0.962901
H6	O17	0.962907
O7	H11	0.975793
O7	H8	0.963093
O9	H12	1.036968
O9	H10	1.038330
O13	H14	0.973645
O15	H28	0.963676
O15	H16	0.980539
O17	H18	0.962691
O19	H20	0.983763
O19	H21	0.988411
O22	H23	0.962247
O22	H24	0.980525
O25	H27	0.963442
O25	H26	0.993135

Solvation input


CPCM Dielectric	-0.13978864Eh
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	-687.04244004	Eh
Nuclear Repulsion	609.57543475	Eh
Electronic Energy	-1296.61787479	Eh
One Electron Energy	-2147.42044110	Eh
Two Electron Energy	850.80256631	Eh
Potential Energy	-1369.66590125	Eh
Kinetic Energy	682.62346121	Eh
Virial Ratio	2.00647352

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.22329	0.68460	0.90789
y	-1.21354	-0.23242	-1.44596
z	1.20029	0.03393	1.23422
μ [Debye]			5.35492

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04244004	Eh
Dispersion correction	-0.0104511	Eh
Final Single Point Energy	-686.9751924	Eh
CPCM Dielectric	-0.13978864	Eh
Nuclear Repulsion	609.57543475	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF64_orca
O	-2.304232	-0.364004	-0.178109
H	-3.134906	-0.675571	0.195519
H	-2.147718	0.532275	0.209962
H	2.160965	0.543437	-0.035515
H	0.273357	0.738003	3.413204
H	0.996604	-4.169395	-0.143489
O	-1.622278	2.021206	0.855972
H	-1.107955	2.390544	0.130806
O	1.696219	-0.049871	-0.726643
H	1.027335	-0.633163	-0.188421
H	-0.951763	1.708341	1.492241
H	1.145103	0.570144	-1.350195
O	0.371430	0.861835	2.463407
H	0.268688	-0.022822	2.068933
O	2.698451	1.411820	1.120438
H	1.952187	1.310442	1.749031
O	0.336703	-4.017473	0.540649
H	0.760240	-4.323633	1.348308
O	0.072761	-1.350820	0.687853
H	-0.833815	-1.124356	0.379070
H	0.159311	-2.334946	0.651573
O	-1.863795	0.094242	-2.827553
H	-2.513495	0.735204	-3.130335
H	-2.137078	-0.123589	-1.911307
O	0.328303	1.464938	-2.192891
H	-0.480313	0.967174	-2.483194
H	0.813284	1.664998	-3.000612
H	3.431274	0.934473	1.525132

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	0.962648
O1	H3	0.989147
H4	O9	1.022576
H5	O13	0.962843
H6	O17	0.962598
O7	H11	0.975865
O7	H8	0.962707
O9	H12	1.037769
O9	H10	1.037939
O13	H14	0.974055
O15	H28	0.963674
O15	H16	0.980977
O17	H18	0.961993
O19	H20	0.984131
O19	H21	0.988590
O22	H23	0.961571
O22	H24	0.980633
O25	H27	0.963143
O25	H26	0.992927

Solvation input


CPCM Dielectric	-0.13988586Eh
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	-687.04262813	Eh
Nuclear Repulsion	610.07400295	Eh
Electronic Energy	-1297.11663108	Eh
One Electron Energy	-2148.39990201	Eh
Two Electron Energy	851.28327093	Eh
Potential Energy	-1369.67415333	Eh
Kinetic Energy	682.63152519	Eh
Virial Ratio	2.00646191

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.23659	0.67943	0.91602
y	-1.21119	-0.23124	-1.44242
z	1.21023	0.03352	1.24374
μ [Debye]			5.37191

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04262813	Eh
Dispersion correction	-0.0104683	Eh
Final Single Point Energy	-686.97520812	Eh
CPCM Dielectric	-0.13988586	Eh
Nuclear Repulsion	610.07400295	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF64_orca
O	-2.305153	-0.365405	-0.179952
H	-3.135454	-0.678724	0.193193
H	-2.148037	0.529883	0.211564
H	2.160452	0.546007	-0.038288
H	0.275064	0.733010	3.413109
H	0.997074	-4.164572	-0.137736
O	-1.621667	2.016753	0.857607
H	-1.106908	2.385119	0.132008
O	1.696811	-0.048693	-0.728980
H	1.030406	-0.633078	-0.189249
H	-0.951479	1.702611	1.493822
H	1.142759	0.569052	-1.352753
O	0.372385	0.857463	2.463229
H	0.270804	-0.027053	2.067990
O	2.696669	1.410641	1.121112
H	1.950151	1.307855	1.749455
O	0.336256	-4.012302	0.545757
H	0.759861	-4.315863	1.355049
O	0.071767	-1.347299	0.686520
H	-0.834568	-1.121717	0.375791
H	0.158351	-2.331653	0.652911
O	-1.863727	0.097685	-2.826840
H	-2.513944	0.738873	-3.129501
H	-2.137046	-0.120825	-1.910624
O	0.330832	1.465455	-2.196181
H	-0.481173	0.971389	-2.484728
H	0.815273	1.663066	-3.005185
H	3.429138	0.931778	1.524717

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	0.962708
O1	H3	0.989702
H4	O9	1.022588
H5	O13	0.962929
H6	O17	0.962824
O7	H11	0.976016
O7	H8	0.962894
O9	H12	1.038111
O9	H10	1.037743
O13	H14	0.974116
O15	H28	0.963700
O15	H16	0.981157
O17	H18	0.962572
O19	H20	0.984318
O19	H21	0.988726
O22	H23	0.962033
O22	H24	0.980766
O25	H27	0.963442
O25	H26	0.993334

Solvation input


CPCM Dielectric	-0.13994226Eh
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	-687.04273280	Eh
Nuclear Repulsion	610.25840529	Eh
Electronic Energy	-1297.30113809	Eh
One Electron Energy	-2148.76626478	Eh
Two Electron Energy	851.46512669	Eh
Potential Energy	-1369.66851030	Eh
Kinetic Energy	682.62577750	Eh
Virial Ratio	2.00647054

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.23504	0.67593	0.91097
y	-1.21741	-0.23243	-1.44985
z	1.21240	0.03193	1.24433
μ [Debye]			5.38014

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.0427328	Eh
Dispersion correction	-0.01047539	Eh
Final Single Point Energy	-686.97522228	Eh
CPCM Dielectric	-0.13994226	Eh
Nuclear Repulsion	610.25840529	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF64_orca
O	-2.305153	-0.365405	-0.179952
H	-3.135454	-0.678724	0.193193
H	-2.148037	0.529883	0.211564
H	2.160452	0.546007	-0.038288
H	0.275064	0.733010	3.413109
H	0.997074	-4.164572	-0.137736
O	-1.621667	2.016753	0.857607
H	-1.106908	2.385119	0.132008
O	1.696811	-0.048693	-0.728980
H	1.030406	-0.633078	-0.189249
H	-0.951479	1.702611	1.493822
H	1.142759	0.569052	-1.352753
O	0.372385	0.857463	2.463229
H	0.270804	-0.027053	2.067990
O	2.696669	1.410641	1.121112
H	1.950151	1.307855	1.749455
O	0.336256	-4.012302	0.545757
H	0.759861	-4.315863	1.355049
O	0.071767	-1.347299	0.686520
H	-0.834568	-1.121717	0.375791
H	0.158351	-2.331653	0.652911
O	-1.863727	0.097685	-2.826840
H	-2.513944	0.738873	-3.129501
H	-2.137046	-0.120825	-1.910624
O	0.330832	1.465455	-2.196181
H	-0.481173	0.971389	-2.484728
H	0.815273	1.663066	-3.005185
H	3.429138	0.931778	1.524717

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	0.962708
O1	H3	0.989702
H4	O9	1.022588
H5	O13	0.962929
H6	O17	0.962824
O7	H11	0.976016
O7	H8	0.962894
O9	H12	1.038111
O9	H10	1.037743
O13	H14	0.974116
O15	H28	0.963700
O15	H16	0.981157
O17	H18	0.962572
O19	H20	0.984318
O19	H21	0.988726
O22	H23	0.962033
O22	H24	0.980766
O25	H27	0.963442
O25	H26	0.993334

Solvation input


CPCM Dielectric	-0.13994214Eh
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	-687.04274996	Eh
Nuclear Repulsion	610.25840529	Eh
Electronic Energy	-1297.30115525	Eh
One Electron Energy	-2148.76736981	Eh
Two Electron Energy	851.46621456	Eh
Potential Energy	-1369.66973218	Eh
Kinetic Energy	682.62698223	Eh
Virial Ratio	2.00646879

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.23504	0.67572	0.91077
y	-1.21741	-0.23259	-1.45001
z	1.21240	0.03190	1.24430
μ [Debye]			5.38015

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04274996	Eh
Dispersion correction	-0.01047539	Eh
Final Single Point Energy	-686.97523944	Eh
CPCM Dielectric	-0.13994214	Eh
Nuclear Repulsion	610.25840529	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