/9H2O/9Agua-solo/basicity/water CONF77

Title:	/9H2O/9Agua-solo/basicity/water CONF77_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497454
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 CONF77_orca
O	-1.682928	-0.063608	-1.607410
H	-2.074570	-0.240545	-2.469437
H	-2.429189	-0.086437	-0.955678
H	1.788978	0.591567	0.344536
H	4.302684	-1.025937	-2.394902
H	-4.082532	-0.971547	0.117058
O	-1.429777	-1.175094	1.928367
H	-0.926034	-1.541900	1.168924
O	1.347900	1.512249	0.627477
H	0.788349	1.340811	1.464858
H	-1.535152	-1.902061	2.551216
H	0.706528	1.789069	-0.129281
O	3.591259	-0.376341	-2.409899
H	4.042226	0.472431	-2.351287
O	2.305510	-0.669914	-0.040706
H	2.758602	-0.573410	-0.910613
O	-3.511526	-0.230251	0.343494
H	-2.887630	-0.594377	1.002668
O	-0.050891	1.021372	2.714758
H	-0.723267	1.707638	2.790210
H	-0.550595	0.202584	2.490061
O	-0.101184	-1.872517	-0.359826
H	-0.199781	-2.765133	-0.707457
H	-0.648162	-1.293870	-0.938728
O	-0.207950	2.158270	-1.264237
H	-0.803801	2.844100	-0.943382
H	-0.784108	1.375447	-1.435747
H	1.494804	-1.198727	-0.215608

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	0.991051
O1	H2	0.963214
H4	O9	1.059368
H5	O13	0.963496
H6	O17	0.962726
O7	H8	0.982373
O7	H11	0.963081
O9	H10	1.021614
O9	H12	1.029888
O13	H14	0.962923
O15	H28	0.983605
O15	H16	0.985568
O17	H18	0.977929
O19	H21	0.985194
O19	H20	0.963713
O22	H23	0.962981
O22	H24	0.984452
O25	H26	0.963509
O25	H27	0.987008

Solvation input


CPCM Dielectric	-0.14358780Eh
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	-687.04577371	Eh
Nuclear Repulsion	608.35808123	Eh
Electronic Energy	-1295.40385494	Eh
One Electron Energy	-2145.33161293	Eh
Two Electron Energy	849.92775800	Eh
Potential Energy	-1369.68166414	Eh
Kinetic Energy	682.63589043	Eh
Virial Ratio	2.00646008

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.91287	0.36685	-1.54602
y	-2.07832	0.24828	-1.83004
z	-1.14079	-0.00961	-1.15041
μ [Debye]			6.75499

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04577371	Eh
Dispersion correction	-0.01027264	Eh
Final Single Point Energy	-686.97804256	Eh
CPCM Dielectric	-0.1435878	Eh
Nuclear Repulsion	608.35808123	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF77_orca
O	-1.679608	-0.063649	-1.607731
H	-2.072336	-0.240723	-2.469119
H	-2.423964	-0.087094	-0.953806
H	1.788065	0.591474	0.342219
H	4.299969	-1.023351	-2.397284
H	-4.079693	-0.976015	0.117104
O	-1.433222	-1.174887	1.928130
H	-0.925034	-1.541243	1.171180
O	1.347806	1.511691	0.627666
H	0.783666	1.336894	1.461506
H	-1.540118	-1.901363	2.551159
H	0.711619	1.794344	-0.130497
O	3.588603	-0.374421	-2.411580
H	4.041210	0.473166	-2.349653
O	2.305735	-0.670871	-0.041152
H	2.759625	-0.574413	-0.911062
O	-3.512116	-0.231305	0.340318
H	-2.887065	-0.589171	1.001645
O	-0.049250	1.019013	2.712821
H	-0.718401	1.707895	2.791852
H	-0.553493	0.202414	2.490473
O	-0.101754	-1.875663	-0.356767
H	-0.203263	-2.767586	-0.705272
H	-0.646365	-1.293739	-0.934759
O	-0.209090	2.162462	-1.263575
H	-0.808908	2.844240	-0.941494
H	-0.780999	1.377491	-1.438829
H	1.496076	-1.201831	-0.214038

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	0.991077
O1	H2	0.963109
H4	O9	1.059296
H5	O13	0.962993
H6	O17	0.962580
O7	H8	0.982571
O7	H11	0.962995
O9	H10	1.021811
O9	H12	1.029290
O13	H14	0.962856
O15	H28	0.983542
O15	H16	0.985933
O17	H18	0.977809
O19	H21	0.985157
O19	H20	0.963622
O22	H23	0.962957
O22	H24	0.984536
O25	H26	0.963504
O25	H27	0.986901

Solvation input


CPCM Dielectric	-0.14357526Eh
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	-687.04575084	Eh
Nuclear Repulsion	608.33675879	Eh
Electronic Energy	-1295.38250962	Eh
One Electron Energy	-2145.28066312	Eh
Two Electron Energy	849.89815350	Eh
Potential Energy	-1369.68202608	Eh
Kinetic Energy	682.63627524	Eh
Virial Ratio	2.00645948

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.90441	0.36813	-1.53628
y	-2.07379	0.24799	-1.82580
z	-1.13076	-0.00525	-1.13601
μ [Debye]			6.71738

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04575084	Eh
Dispersion correction	-0.01027292	Eh
Final Single Point Energy	-686.97802603	Eh
CPCM Dielectric	-0.14357526	Eh
Nuclear Repulsion	608.33675879	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF77_orca
O	-1.671376	-0.064208	-1.607778
H	-2.062464	-0.242097	-2.469559
H	-2.415190	-0.089720	-0.953325
H	1.787651	0.590621	0.340591
H	4.294690	-1.017604	-2.403182
H	-4.075826	-0.978207	0.112563
O	-1.439246	-1.172987	1.930141
H	-0.931236	-1.542086	1.174000
O	1.347523	1.510513	0.626294
H	0.788540	1.333596	1.464303
H	-1.550961	-1.898383	2.553433
H	0.707517	1.790774	-0.127214
O	3.582549	-0.370284	-2.415096
H	4.037545	0.475760	-2.349513
O	2.306920	-0.672524	-0.043313
H	2.759777	-0.573915	-0.914001
O	-3.509961	-0.232300	0.335462
H	-2.885562	-0.588023	0.998221
O	-0.046201	1.016983	2.708369
H	-0.713885	1.706911	2.788737
H	-0.552092	0.200593	2.489030
O	-0.102943	-1.881425	-0.348459
H	-0.208087	-2.773176	-0.696300
H	-0.643734	-1.296354	-0.926898
O	-0.211017	2.171189	-1.263951
H	-0.812751	2.850520	-0.940400
H	-0.781179	1.385842	-1.440736
H	1.498618	-1.206383	-0.211925

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	0.991070
O1	H2	0.962944
H4	O9	1.059028
H5	O13	0.962450
H6	O17	0.962426
O7	H8	0.982882
O7	H11	0.962898
O9	H10	1.022752
O9	H12	1.027584
O13	H14	0.962867
O15	H28	0.983254
O15	H16	0.986357
O17	H18	0.977580
O19	H21	0.985154
O19	H20	0.963463
O22	H23	0.962948
O22	H24	0.984558
O25	H26	0.963462
O25	H27	0.986462

Solvation input


CPCM Dielectric	-0.14366395Eh
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	-687.04578525	Eh
Nuclear Repulsion	608.35509930	Eh
Electronic Energy	-1295.40088455	Eh
One Electron Energy	-2145.30813359	Eh
Two Electron Energy	849.90724903	Eh
Potential Energy	-1369.68529827	Eh
Kinetic Energy	682.63951302	Eh
Virial Ratio	2.00645476

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.90227	0.37195	-1.53031
y	-2.08056	0.24779	-1.83277
z	-1.11411	0.00354	-1.11057
μ [Debye]			6.69332

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04578525	Eh
Dispersion correction	-0.01027365	Eh
Final Single Point Energy	-686.97804927	Eh
CPCM Dielectric	-0.14366395	Eh
Nuclear Repulsion	608.3550993	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF77_orca
O	-1.661145	-0.066325	-1.606535
H	-2.047244	-0.245078	-2.470366
H	-2.408769	-0.090028	-0.956628
H	1.786206	0.588882	0.339112
H	4.288875	-1.011776	-2.410379
H	-4.071092	-0.978742	0.103951
O	-1.446519	-1.171149	1.933662
H	-0.938680	-1.543644	1.178875
O	1.348139	1.508782	0.626090
H	0.782806	1.329347	1.461130
H	-1.563153	-1.895209	2.557672
H	0.715260	1.797588	-0.128305
O	3.575329	-0.365342	-2.418089
H	4.031060	0.480493	-2.352238
O	2.307266	-0.674563	-0.045881
H	2.757917	-0.573850	-0.917485
O	-3.505986	-0.233065	0.329751
H	-2.884967	-0.589801	0.995390
O	-0.041662	1.012896	2.704751
H	-0.707079	1.704703	2.788833
H	-0.550624	0.197718	2.487670
O	-0.105059	-1.887175	-0.337547
H	-0.211508	-2.779904	-0.682448
H	-0.641857	-1.302798	-0.919984
O	-0.212908	2.180261	-1.264586
H	-0.815496	2.857249	-0.937765
H	-0.781321	1.393359	-1.437522
H	1.499720	-1.209420	-0.211584

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	0.990900
O1	H2	0.962927
H4	O9	1.058525
H5	O13	0.962852
H6	O17	0.962478
O7	H8	0.983034
O7	H11	0.962941
O9	H10	1.024251
O9	H12	1.026185
O13	H14	0.963049
O15	H28	0.982680
O15	H16	0.986369
O17	H18	0.977753
O19	H21	0.985232
O19	H20	0.963559
O22	H23	0.962940
O22	H24	0.984318
O25	H26	0.963451
O25	H27	0.986010

Solvation input


CPCM Dielectric	-0.14373492Eh
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	-687.04583403	Eh
Nuclear Repulsion	608.41657464	Eh
Electronic Energy	-1295.46240867	Eh
One Electron Energy	-2145.43373674	Eh
Two Electron Energy	849.97132807	Eh
Potential Energy	-1369.68524511	Eh
Kinetic Energy	682.63941109	Eh
Virial Ratio	2.00645498

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.90547	0.37678	-1.52869
y	-2.07910	0.24729	-1.83181
z	-1.11393	0.01483	-1.09910
μ [Debye]			6.67697

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04583403	Eh
Dispersion correction	-0.01027368	Eh
Final Single Point Energy	-686.97807009	Eh
CPCM Dielectric	-0.14373492	Eh
Nuclear Repulsion	608.41657464	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF77_orca
O	-1.654903	-0.066369	-1.606122
H	-2.039467	-0.247724	-2.470204
H	-2.404837	-0.088631	-0.958857
H	1.786446	0.589438	0.336458
H	4.284433	-1.009817	-2.414991
H	-4.066897	-0.981805	0.098752
O	-1.451052	-1.171087	1.935119
H	-0.938226	-1.544512	1.184168
O	1.348790	1.508163	0.626365
H	0.785328	1.327866	1.463771
H	-1.569450	-1.893833	2.560456
H	0.714114	1.798442	-0.125058
O	3.571001	-0.362349	-2.421060
H	4.025476	0.484222	-2.354100
O	2.307292	-0.674870	-0.047186
H	2.754379	-0.576005	-0.920621
O	-3.505215	-0.233346	0.324609
H	-2.885158	-0.586194	0.994101
O	-0.040650	1.010039	2.703455
H	-0.703595	1.704305	2.788920
H	-0.552966	0.196754	2.486302
O	-0.106129	-1.889694	-0.331540
H	-0.213780	-2.782628	-0.675549
H	-0.640269	-1.305697	-0.916751
O	-0.212545	2.185986	-1.264234
H	-0.819345	2.857779	-0.934258
H	-0.775656	1.396335	-1.442762
H	1.500344	-1.211472	-0.209618

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	0.990883
O1	H2	0.963025
H4	O9	1.058133
H5	O13	0.963450
H6	O17	0.962647
O7	H8	0.983038
O7	H11	0.963030
O9	H10	1.025303
O9	H12	1.025530
O13	H14	0.963179
O15	H28	0.982594
O15	H16	0.986179
O17	H18	0.978362
O19	H21	0.985422
O19	H20	0.963746
O22	H23	0.962944
O22	H24	0.984292
O25	H26	0.963533
O25	H27	0.986162

Solvation input


CPCM Dielectric	-0.14369613Eh
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	-687.04585221	Eh
Nuclear Repulsion	608.40427347	Eh
Electronic Energy	-1295.45012567	Eh
One Electron Energy	-2145.41023484	Eh
Two Electron Energy	849.96010917	Eh
Potential Energy	-1369.68054878	Eh
Kinetic Energy	682.63469658	Eh
Virial Ratio	2.00646196

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.90328	0.37881	-1.52446
y	-2.08474	0.24685	-1.83789
z	-1.10822	0.02159	-1.08663
μ [Debye]			6.66833

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04585221	Eh
Dispersion correction	-0.01027318	Eh
Final Single Point Energy	-686.9780843	Eh
CPCM Dielectric	-0.14369613	Eh
Nuclear Repulsion	608.40427347	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF77_orca
O	-1.654903	-0.066369	-1.606122
H	-2.039467	-0.247724	-2.470204
H	-2.404837	-0.088631	-0.958857
H	1.786446	0.589438	0.336458
H	4.284433	-1.009817	-2.414991
H	-4.066897	-0.981805	0.098752
O	-1.451052	-1.171087	1.935119
H	-0.938226	-1.544512	1.184168
O	1.348790	1.508163	0.626365
H	0.785328	1.327866	1.463771
H	-1.569450	-1.893833	2.560456
H	0.714114	1.798442	-0.125058
O	3.571001	-0.362349	-2.421060
H	4.025476	0.484222	-2.354100
O	2.307292	-0.674870	-0.047186
H	2.754379	-0.576005	-0.920621
O	-3.505215	-0.233346	0.324609
H	-2.885158	-0.586194	0.994101
O	-0.040650	1.010039	2.703455
H	-0.703595	1.704305	2.788920
H	-0.552966	0.196754	2.486302
O	-0.106129	-1.889694	-0.331540
H	-0.213780	-2.782628	-0.675549
H	-0.640269	-1.305697	-0.916751
O	-0.212545	2.185986	-1.264234
H	-0.819345	2.857779	-0.934258
H	-0.775656	1.396335	-1.442762
H	1.500344	-1.211472	-0.209618

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	0.990883
O1	H2	0.963025
H4	O9	1.058133
H5	O13	0.963450
H6	O17	0.962647
O7	H8	0.983038
O7	H11	0.963030
O9	H10	1.025303
O9	H12	1.025530
O13	H14	0.963179
O15	H28	0.982594
O15	H16	0.986179
O17	H18	0.978362
O19	H21	0.985422
O19	H20	0.963746
O22	H23	0.962944
O22	H24	0.984292
O25	H26	0.963533
O25	H27	0.986162

Solvation input


CPCM Dielectric	-0.14369574Eh
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	-687.04586476	Eh
Nuclear Repulsion	608.40427347	Eh
Electronic Energy	-1295.45013823	Eh
One Electron Energy	-2145.41090343	Eh
Two Electron Energy	849.96076520	Eh
Potential Energy	-1369.68140667	Eh
Kinetic Energy	682.63554191	Eh
Virial Ratio	2.00646073

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.90328	0.37889	-1.52438
y	-2.08474	0.24683	-1.83790
z	-1.10822	0.02179	-1.08643
μ [Debye]			6.66803

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04586476	Eh
Dispersion correction	-0.01027318	Eh
Final Single Point Energy	-686.97809685	Eh
CPCM Dielectric	-0.14369574	Eh
Nuclear Repulsion	608.40427347	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