/9H2O/9Agua-solo/basicity/gas CONF159

Title:	/9H2O/9Agua-solo/basicity/gas CONF159_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497542
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 CONF159_orca
O	-2.879380	-0.581727	-0.806345
H	-2.802536	-0.069402	0.010217
H	-3.715650	-0.336714	-1.210337
H	2.239777	2.443682	0.457426
H	-0.337219	-2.656681	0.231284
H	-2.537432	-2.291198	-0.019472
O	-2.074664	-0.253881	2.003430
H	-2.150212	-1.218586	1.993791
O	1.355010	2.094674	0.153859
H	1.070599	1.257835	0.707091
H	-2.481086	0.047703	2.820072
H	1.365278	1.857307	-0.876668
O	0.515894	-2.268771	-0.046855
H	1.166926	-2.974802	-0.039885
O	3.658010	3.057553	0.906766
H	3.730097	3.999767	1.080506
O	-2.080295	-2.825619	0.652634
H	-2.529590	-3.673257	0.699875
O	0.667142	0.080637	1.434117
H	-0.255772	0.092063	1.744861
H	0.767074	-0.761526	0.948331
O	-0.279377	-0.625864	-2.263601
H	0.094066	-1.307847	-1.684977
H	-1.183172	-0.494727	-1.947417
O	1.325012	1.406728	-2.201227
H	1.161254	2.041077	-2.903092
H	0.690005	0.641818	-2.311728
H	4.230002	2.617039	1.542053

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	0.967034
O1	H3	0.960515
H4	O9	0.998385
H5	O13	0.977567
H6	O17	0.972783
O7	H11	0.960748
O7	H8	0.967707
O9	H12	1.057561
O9	H10	1.042715
O13	H14	0.960401
O15	H28	0.961674
O15	H16	0.960807
O17	H18	0.960514
O19	H21	0.977350
O19	H20	0.973890
O22	H23	0.969209
O22	H24	0.966444
O25	H27	1.000266
O25	H26	0.960120

Total SCF energy

	Value	Units
Total Energy	-686.92758692	Eh
Nuclear Repulsion	591.39594425	Eh
Electronic Energy	-1278.32353117	Eh
One Electron Energy	-2112.89767847	Eh
Two Electron Energy	834.57414730	Eh
Potential Energy	-1369.65598041	Eh
Kinetic Energy	682.72839349	Eh
Virial Ratio	2.00615061

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.58440	0.78166	-0.80274
y	-0.79679	0.88964	0.09285
z	1.31937	0.00755	1.32692
μ [Debye]			3.94897

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92758692	Eh
Dispersion correction	-0.00974702	Eh
Final Single Point Energy	-686.86335604	Eh
Nuclear Repulsion	591.39594425	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF159_orca
O	-2.881087	-0.582696	-0.805253
H	-2.803412	-0.068390	0.010125
H	-3.716926	-0.337437	-1.209970
H	2.240649	2.442916	0.455380
H	-0.337083	-2.657810	0.230157
H	-2.535023	-2.292160	-0.021733
O	-2.075390	-0.253255	2.001446
H	-2.150779	-1.217920	1.995109
O	1.353994	2.095315	0.155501
H	1.071411	1.257144	0.708317
H	-2.481029	0.050710	2.817450
H	1.355689	1.861674	-0.876100
O	0.516737	-2.269860	-0.045661
H	1.167013	-2.976440	-0.041196
O	3.657831	3.058299	0.907362
H	3.730311	3.999521	1.084133
O	-2.079997	-2.825024	0.653457
H	-2.528354	-3.673062	0.699755
O	0.667795	0.079575	1.434218
H	-0.255595	0.091401	1.743476
H	0.768099	-0.761806	0.947635
O	-0.279704	-0.624463	-2.261209
H	0.092885	-1.307558	-1.683238
H	-1.183127	-0.491989	-1.944996
O	1.325992	1.407826	-2.200604
H	1.161290	2.039541	-2.904263
H	0.696517	0.638039	-2.312338
H	4.231085	2.615213	1.537745

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	0.967153
O1	H3	0.960508
H4	O9	0.998454
H5	O13	0.977543
H6	O17	0.973075
O7	H11	0.960625
O7	H8	0.967627
O9	H12	1.057729
O9	H10	1.043067
O13	H14	0.960278
O15	H28	0.960379
O15	H16	0.960417
O17	H18	0.960383
O19	H21	0.977111
O19	H20	0.973873
O22	H23	0.969274
O22	H24	0.966288
O25	H27	1.000647
O25	H26	0.959858

Total SCF energy

	Value	Units
Total Energy	-686.92758275	Eh
Nuclear Repulsion	591.40536361	Eh
Electronic Energy	-1278.33294636	Eh
One Electron Energy	-2112.91591512	Eh
Two Electron Energy	834.58296876	Eh
Potential Energy	-1369.65837685	Eh
Kinetic Energy	682.73079410	Eh
Virial Ratio	2.00614706

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.58133	0.78084	-0.80049
y	-0.80189	0.89015	0.08826
z	1.30270	0.01072	1.31341
μ [Debye]			3.91604

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92758275	Eh
Dispersion correction	-0.00974756	Eh
Final Single Point Energy	-686.86335768	Eh
Nuclear Repulsion	591.40536361	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF159_orca
O	-2.882099	-0.582918	-0.805744
H	-2.805795	-0.070060	0.010793
H	-3.718532	-0.339123	-1.210102
H	2.236085	2.447287	0.459969
H	-0.335393	-2.658650	0.232320
H	-2.534882	-2.291566	-0.021172
O	-2.075665	-0.250974	1.999092
H	-2.152689	-1.215468	1.995095
O	1.352960	2.095439	0.154627
H	1.069622	1.257391	0.708132
H	-2.481316	0.055501	2.814034
H	1.362470	1.858910	-0.876061
O	0.518184	-2.271638	-0.045462
H	1.167874	-2.978626	-0.042742
O	3.656586	3.059238	0.908087
H	3.731215	3.999057	1.089581
O	-2.078259	-2.825652	0.652321
H	-2.527070	-3.673328	0.698610
O	0.668832	0.078789	1.433264
H	-0.254663	0.090120	1.742149
H	0.770238	-0.762499	0.947091
O	-0.279815	-0.624304	-2.258567
H	0.093105	-1.307086	-1.680434
H	-1.183386	-0.492092	-1.943043
O	1.325950	1.407837	-2.202080
H	1.160223	2.040075	-2.904745
H	0.692840	0.640479	-2.310720
H	4.233191	2.611188	1.530405

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	0.967253
O1	H3	0.960501
H4	O9	0.998469
H5	O13	0.977515
H6	O17	0.973317
O7	H11	0.960526
O7	H8	0.967573
O9	H12	1.057523
O9	H10	1.043539
O13	H14	0.960175
O15	H28	0.959428
O15	H16	0.960088
O17	H18	0.960275
O19	H21	0.976941
O19	H20	0.973849
O22	H23	0.969277
O22	H24	0.966166
O25	H27	1.000734
O25	H26	0.959650

Total SCF energy

	Value	Units
Total Energy	-686.92758259	Eh
Nuclear Repulsion	591.41688294	Eh
Electronic Energy	-1278.34446553	Eh
One Electron Energy	-2112.93601768	Eh
Two Electron Energy	834.59155215	Eh
Potential Energy	-1369.65935307	Eh
Kinetic Energy	682.73177048	Eh
Virial Ratio	2.00614562

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.58261	0.78100	-0.80162
y	-0.80212	0.89057	0.08844
z	1.31227	0.01236	1.32463
μ [Debye]			3.94188

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92758259	Eh
Dispersion correction	-0.00974784	Eh
Final Single Point Energy	-686.86336432	Eh
Nuclear Repulsion	591.41688294	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF159_orca
O	-2.883471	-0.583970	-0.805755
H	-2.807547	-0.071449	0.011019
H	-3.720064	-0.340749	-1.210136
H	2.236315	2.446933	0.458226
H	-0.334330	-2.659704	0.232667
H	-2.533971	-2.291502	-0.021091
O	-2.076472	-0.248153	1.996962
H	-2.153439	-1.212662	1.994977
O	1.352500	2.095468	0.155009
H	1.071641	1.255820	0.707640
H	-2.481870	0.060051	2.811450
H	1.359486	1.860844	-0.875856
O	0.519355	-2.273036	-0.045436
H	1.168740	-2.980373	-0.043940
O	3.654857	3.060687	0.909655
H	3.730884	3.999522	1.096207
O	-2.076982	-2.825950	0.651747
H	-2.525660	-3.673807	0.697432
O	0.669356	0.078302	1.432523
H	-0.254619	0.090382	1.739873
H	0.771577	-0.763813	0.947774
O	-0.279757	-0.623864	-2.255624
H	0.093020	-1.306985	-1.677838
H	-1.183757	-0.492090	-1.940952
O	1.325612	1.408117	-2.201750
H	1.160616	2.039773	-2.905274
H	0.691284	0.641788	-2.309429
H	4.236539	2.607769	1.524617

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	0.967245
O1	H3	0.960504
H4	O9	0.998297
H5	O13	0.977564
H6	O17	0.973234
O7	H11	0.960587
O7	H8	0.967577
O9	H12	1.057251
O9	H10	1.043691
O13	H14	0.960223
O15	H28	0.960035
O15	H16	0.960205
O17	H18	0.960344
O19	H21	0.977030
O19	H20	0.973827
O22	H23	0.969254
O22	H24	0.966229
O25	H27	1.000613
O25	H26	0.959770

Total SCF energy

	Value	Units
Total Energy	-686.92759724	Eh
Nuclear Repulsion	591.44433553	Eh
Electronic Energy	-1278.37193277	Eh
One Electron Energy	-2112.99331998	Eh
Two Electron Energy	834.62138721	Eh
Potential Energy	-1369.65874050	Eh
Kinetic Energy	682.73114325	Eh
Virial Ratio	2.00614657

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.57827	0.78029	-0.79798
y	-0.80669	0.89154	0.08484
z	1.30765	0.01476	1.32241
μ [Debye]			3.93177

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92759724	Eh
Dispersion correction	-0.00974869	Eh
Final Single Point Energy	-686.86336887	Eh
Nuclear Repulsion	591.44433553	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF159_orca
O	-2.883471	-0.583970	-0.805755
H	-2.807547	-0.071449	0.011019
H	-3.720064	-0.340749	-1.210136
H	2.236315	2.446933	0.458226
H	-0.334330	-2.659704	0.232667
H	-2.533971	-2.291502	-0.021091
O	-2.076472	-0.248153	1.996962
H	-2.153439	-1.212662	1.994977
O	1.352500	2.095468	0.155009
H	1.071641	1.255820	0.707640
H	-2.481870	0.060051	2.811450
H	1.359486	1.860844	-0.875856
O	0.519355	-2.273036	-0.045436
H	1.168740	-2.980373	-0.043940
O	3.654857	3.060687	0.909655
H	3.730884	3.999522	1.096207
O	-2.076982	-2.825950	0.651747
H	-2.525660	-3.673807	0.697432
O	0.669356	0.078302	1.432523
H	-0.254619	0.090382	1.739873
H	0.771577	-0.763813	0.947774
O	-0.279757	-0.623864	-2.255624
H	0.093020	-1.306985	-1.677838
H	-1.183757	-0.492090	-1.940952
O	1.325612	1.408117	-2.201750
H	1.160616	2.039773	-2.905274
H	0.691284	0.641788	-2.309429
H	4.236539	2.607769	1.524617

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	0.967245
O1	H3	0.960504
H4	O9	0.998297
H5	O13	0.977564
H6	O17	0.973234
O7	H11	0.960587
O7	H8	0.967577
O9	H12	1.057251
O9	H10	1.043691
O13	H14	0.960223
O15	H28	0.960035
O15	H16	0.960205
O17	H18	0.960344
O19	H21	0.977030
O19	H20	0.973827
O22	H23	0.969254
O22	H24	0.966229
O25	H27	1.000613
O25	H26	0.959770

Total SCF energy

	Value	Units
Total Energy	-686.92759322	Eh
Nuclear Repulsion	591.44433553	Eh
Electronic Energy	-1278.37192875	Eh
One Electron Energy	-2112.99306662	Eh
Two Electron Energy	834.62113787	Eh
Potential Energy	-1369.65848426	Eh
Kinetic Energy	682.73089104	Eh
Virial Ratio	2.00614693

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.57827	0.78026	-0.79801
y	-0.80669	0.89157	0.08487
z	1.30765	0.01482	1.32246
μ [Debye]			3.93193

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92759322	Eh
Dispersion correction	-0.00974869	Eh
Final Single Point Energy	-686.86336485	Eh
Nuclear Repulsion	591.44433553	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