/9H2O/9Agua-solo/basicity/gas CONF161

Title:	/9H2O/9Agua-solo/basicity/gas CONF161_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497546
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/gas CONF161_orca
O	-0.938465	0.669985	2.980308
H	-0.301666	0.880721	3.665778
H	-0.797036	1.296187	2.250084
H	-1.048918	0.609895	-0.175098
H	1.178487	-1.543021	-2.103414
H	0.419051	-2.603259	1.326175
O	-1.660746	4.163614	-0.430634
H	-1.807394	4.905633	0.160321
O	-1.209108	-0.365396	-0.499024
H	-1.367985	-0.917527	0.330941
H	-2.373034	4.186750	-1.073157
H	-0.306170	-0.701843	-0.911762
O	1.055018	-1.111341	-1.225439
H	1.266293	-1.781850	-0.526152
O	-0.589321	1.870684	0.444155
H	0.374367	1.897049	0.213578
O	1.198562	-2.808617	0.789569
H	1.929079	-2.944621	1.395978
O	-1.252098	-1.610934	1.774362
H	-2.028176	-2.080873	2.093184
H	-1.119234	-0.819673	2.368305
O	1.340185	-2.318127	-3.601975
H	1.180839	-3.258491	-3.709168
H	1.990492	-2.073636	-4.263735
O	1.927340	1.451330	-0.247804
H	1.885696	0.596831	-0.704586
H	2.488100	2.025039	-0.773198
H	-1.006769	2.708483	0.134359

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	0.959058
O1	H3	0.972295
H4	O9	1.040087
H5	O13	0.986120
H6	O17	0.968378
O7	H8	0.959857
O7	H11	0.959544
O9	H10	1.009422
O9	H12	1.048259
O13	H14	0.991575
O15	H28	0.985973
O15	H16	0.991239
O17	H18	0.959106
O19	H21	0.998256
O19	H20	0.961659
O22	H24	0.959480
O22	H23	0.959774
O25	H26	0.969821
O25	H27	0.958975

Total SCF energy

	Value	Units
Total Energy	-686.92799697	Eh
Nuclear Repulsion	589.36235586	Eh
Electronic Energy	-1276.29035283	Eh
One Electron Energy	-2108.83660517	Eh
Two Electron Energy	832.54625234	Eh
Potential Energy	-1369.65077537	Eh
Kinetic Energy	682.72277841	Eh
Virial Ratio	2.00615948

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.68459	-0.38238	0.30221
y	0.41852	-0.03585	0.38266
z	-0.22068	-0.30717	-0.52785
μ [Debye]			1.82653

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92799697	Eh
Dispersion correction	-0.00963447	Eh
Final Single Point Energy	-686.8617626	Eh
Nuclear Repulsion	589.36235586	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF161_orca
O	-0.936911	0.669797	2.979743
H	-0.299625	0.881490	3.664539
H	-0.797412	1.296654	2.249510
H	-1.048227	0.610521	-0.174790
H	1.178473	-1.542397	-2.102819
H	0.418755	-2.604410	1.326451
O	-1.660754	4.163044	-0.430306
H	-1.807918	4.903376	0.162594
O	-1.209031	-0.364309	-0.499017
H	-1.368499	-0.916458	0.330761
H	-2.373664	4.186963	-1.072544
H	-0.306240	-0.701126	-0.911709
O	1.055283	-1.110684	-1.224867
H	1.266244	-1.781227	-0.525486
O	-0.588255	1.871092	0.446233
H	0.373869	1.896844	0.208954
O	1.198239	-2.808272	0.789331
H	1.929896	-2.944390	1.394197
O	-1.251631	-1.610544	1.774072
H	-2.027434	-2.081945	2.091391
H	-1.122041	-0.818701	2.367955
O	1.340355	-2.317484	-3.601197
H	1.176347	-3.256570	-3.710310
H	1.996164	-2.077886	-4.259235
O	1.927327	1.450860	-0.247681
H	1.883883	0.596810	-0.705264
H	2.487761	2.024494	-0.773550
H	-1.007562	2.707449	0.134995

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	0.959110
O1	H3	0.972445
H4	O9	1.039844
H5	O13	0.986079
H6	O17	0.968325
O7	H8	0.959833
O7	H11	0.959835
O9	H10	1.009371
O9	H12	1.048233
O13	H14	0.991598
O15	H28	0.985992
O15	H16	0.991286
O17	H18	0.959017
O19	H21	0.998251
O19	H20	0.961655
O22	H24	0.959430
O22	H23	0.959524
O25	H26	0.969882
O25	H27	0.959000

Total SCF energy

	Value	Units
Total Energy	-686.92803055	Eh
Nuclear Repulsion	589.44486670	Eh
Electronic Energy	-1276.37289725	Eh
One Electron Energy	-2108.99944481	Eh
Two Electron Energy	832.62654755	Eh
Potential Energy	-1369.65188162	Eh
Kinetic Energy	682.72385107	Eh
Virial Ratio	2.00615795

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.67622	-0.38018	0.29603
y	0.41259	-0.03642	0.37617
z	-0.22787	-0.30576	-0.53363
μ [Debye]			1.82214

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92803055	Eh
Dispersion correction	-0.00963704	Eh
Final Single Point Energy	-686.86175935	Eh
Nuclear Repulsion	589.4448667	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF161_orca
O	-0.936363	0.669604	2.978474
H	-0.298909	0.881411	3.663145
H	-0.795685	1.295791	2.247683
H	-1.048877	0.610496	-0.174849
H	1.178911	-1.541754	-2.101951
H	0.418999	-2.603619	1.326711
O	-1.660803	4.162639	-0.430354
H	-1.808640	4.900571	0.165374
O	-1.209435	-0.363763	-0.499912
H	-1.369153	-0.916266	0.329541
H	-2.374763	4.187450	-1.071648
H	-0.306349	-0.700136	-0.912163
O	1.055593	-1.109629	-1.224264
H	1.265820	-1.780021	-0.524376
O	-0.588165	1.871262	0.447496
H	0.374844	1.897009	0.212980
O	1.197563	-2.808193	0.788628
H	1.930831	-2.944287	1.391429
O	-1.252496	-1.610227	1.773007
H	-2.028447	-2.080522	2.091506
H	-1.119934	-0.818807	2.367009
O	1.341227	-2.316810	-3.600010
H	1.169783	-3.254215	-3.711631
H	2.004613	-2.083986	-4.253041
O	1.925202	1.451226	-0.249948
H	1.882418	0.596122	-0.705826
H	2.486169	2.024030	-0.776178
H	-1.006557	2.707612	0.135116

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	0.959158
O1	H3	0.972603
H4	O9	1.039531
H5	O13	0.986039
H6	O17	0.968269
O7	H8	0.959839
O7	H11	0.960006
O9	H10	1.009337
O9	H12	1.048171
O13	H14	0.991698
O15	H28	0.985959
O15	H16	0.991487
O17	H18	0.958943
O19	H21	0.998377
O19	H20	0.961623
O22	H24	0.959551
O22	H23	0.959469
O25	H26	0.969978
O25	H27	0.959013

Total SCF energy

	Value	Units
Total Energy	-686.92807948	Eh
Nuclear Repulsion	589.54630786	Eh
Electronic Energy	-1276.47438734	Eh
One Electron Energy	-2109.19917467	Eh
Two Electron Energy	832.72478733	Eh
Potential Energy	-1369.65177341	Eh
Kinetic Energy	682.72369393	Eh
Virial Ratio	2.00615825

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.68214	-0.38120	0.30094
y	0.40587	-0.03741	0.36846
z	-0.21965	-0.30792	-0.52757
μ [Debye]			1.80567

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92807948	Eh
Dispersion correction	-0.0096409	Eh
Final Single Point Energy	-686.86176477	Eh
Nuclear Repulsion	589.54630786	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF161_orca
O	-0.935088	0.669612	2.976981
H	-0.297021	0.881082	3.661118
H	-0.794579	1.295664	2.245916
H	-1.049588	0.610601	-0.174910
H	1.179404	-1.540261	-2.101674
H	0.418850	-2.603230	1.326102
O	-1.661632	4.162206	-0.428668
H	-1.810043	4.899404	0.167815
O	-1.210060	-0.363290	-0.500557
H	-1.369653	-0.916134	0.328776
H	-2.375198	4.187424	-1.070010
H	-0.306697	-0.699270	-0.912483
O	1.055537	-1.108699	-1.223741
H	1.264495	-1.780141	-0.524313
O	-0.587621	1.871373	0.448477
H	0.375485	1.897056	0.213752
O	1.197389	-2.807470	0.787828
H	1.930823	-2.944247	1.390288
O	-1.252900	-1.609843	1.772108
H	-2.028833	-2.079851	2.091126
H	-1.119380	-0.818464	2.366110
O	1.344231	-2.316757	-3.598324
H	1.162314	-3.252313	-3.712384
H	2.014267	-2.090542	-4.247102
O	1.924335	1.450891	-0.251421
H	1.880280	0.595971	-0.707670
H	2.484157	2.023908	-0.778594
H	-1.005871	2.708305	0.137394

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	0.959110
O1	H3	0.972697
H4	O9	1.039356
H5	O13	0.986081
H6	O17	0.968285
O7	H8	0.959833
O7	H11	0.959756
O9	H10	1.009406
O9	H12	1.048156
O13	H14	0.991815
O15	H28	0.985982
O15	H16	0.991629
O17	H18	0.958953
O19	H21	0.998472
O19	H20	0.961640
O22	H24	0.959705
O22	H23	0.959879
O25	H26	0.970048
O25	H27	0.958989

Total SCF energy

	Value	Units
Total Energy	-686.92812592	Eh
Nuclear Repulsion	589.64701450	Eh
Electronic Energy	-1276.57514042	Eh
One Electron Energy	-2109.39977045	Eh
Two Electron Energy	832.82463003	Eh
Potential Energy	-1369.65117793	Eh
Kinetic Energy	682.72305201	Eh
Virial Ratio	2.00615927

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.67733	-0.38054	0.29679
y	0.40095	-0.03861	0.36234
z	-0.21854	-0.30901	-0.52755
μ [Debye]			1.79314

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92812592	Eh
Dispersion correction	-0.00964454	Eh
Final Single Point Energy	-686.86176694	Eh
Nuclear Repulsion	589.6470145	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF161_orca
O	-0.935088	0.669612	2.976981
H	-0.297021	0.881082	3.661118
H	-0.794579	1.295664	2.245916
H	-1.049588	0.610601	-0.174910
H	1.179404	-1.540261	-2.101674
H	0.418850	-2.603230	1.326102
O	-1.661632	4.162206	-0.428668
H	-1.810043	4.899404	0.167815
O	-1.210060	-0.363290	-0.500557
H	-1.369653	-0.916134	0.328776
H	-2.375198	4.187424	-1.070010
H	-0.306697	-0.699270	-0.912483
O	1.055537	-1.108699	-1.223741
H	1.264495	-1.780141	-0.524313
O	-0.587621	1.871373	0.448477
H	0.375485	1.897056	0.213752
O	1.197389	-2.807470	0.787828
H	1.930823	-2.944247	1.390288
O	-1.252900	-1.609843	1.772108
H	-2.028833	-2.079851	2.091126
H	-1.119380	-0.818464	2.366110
O	1.344231	-2.316757	-3.598324
H	1.162314	-3.252313	-3.712384
H	2.014267	-2.090542	-4.247102
O	1.924335	1.450891	-0.251421
H	1.880280	0.595971	-0.707670
H	2.484157	2.023908	-0.778594
H	-1.005871	2.708305	0.137394

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	0.959110
O1	H3	0.972697
H4	O9	1.039356
H5	O13	0.986081
H6	O17	0.968285
O7	H8	0.959833
O7	H11	0.959756
O9	H10	1.009406
O9	H12	1.048156
O13	H14	0.991815
O15	H28	0.985982
O15	H16	0.991629
O17	H18	0.958953
O19	H21	0.998472
O19	H20	0.961640
O22	H24	0.959705
O22	H23	0.959879
O25	H26	0.970048
O25	H27	0.958989

Total SCF energy

	Value	Units
Total Energy	-686.92812341	Eh
Nuclear Repulsion	589.64701450	Eh
Electronic Energy	-1276.57513792	Eh
One Electron Energy	-2109.39963744	Eh
Two Electron Energy	832.82449952	Eh
Potential Energy	-1369.65103313	Eh
Kinetic Energy	682.72290971	Eh
Virial Ratio	2.00615947

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.67733	-0.38051	0.29682
y	0.40095	-0.03857	0.36238
z	-0.21854	-0.30900	-0.52754
μ [Debye]			1.79321

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92812341	Eh
Dispersion correction	-0.00964454	Eh
Final Single Point Energy	-686.86176444	Eh
Nuclear Repulsion	589.6470145	Eh

Report data

This HTML file

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

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

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

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

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

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results