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

Title:	/9H2O/9Agua-solo/basicity/gas CONF64_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497639
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 CONF64_orca
O	-2.316967	-0.380681	-0.151566
H	-3.167173	-0.638587	0.213225
H	-2.113043	0.534403	0.184064
H	2.170394	0.615008	-0.041381
H	0.262083	0.656237	3.488621
H	0.692826	-4.450065	-0.166720
O	-1.448269	1.929774	0.711276
H	-0.966585	2.413847	0.034003
O	1.674016	0.048154	-0.735273
H	1.047976	-0.579433	-0.227255
H	-0.822143	1.764319	1.432091
H	1.111632	0.676317	-1.352615
O	0.449659	0.728260	2.549218
H	0.296302	-0.147449	2.150054
O	2.661365	1.472424	1.100235
H	2.037865	1.344513	1.839220
O	0.355972	-3.997814	0.609337
H	0.449447	-4.608785	1.342523
O	0.072742	-1.340345	0.690601
H	-0.850153	-1.167337	0.394483
H	0.200693	-2.317011	0.703372
O	-1.743597	0.063229	-2.811555
H	-2.467386	0.349526	-3.373333
H	-2.128061	-0.208781	-1.957111
O	0.241159	1.557238	-2.098141
H	-0.530380	1.042250	-2.476059
H	0.666820	2.021431	-2.824279
H	3.555092	1.376928	1.438979

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	0.960436
O1	H3	0.995797
H4	O9	1.024305
H5	O13	0.960651
H6	O17	0.959305
O7	H11	0.969012
O7	H8	0.961793
O9	H10	1.021701
O9	H12	1.044976
O13	H14	0.974534
O15	H28	0.960528
O15	H16	0.975301
O17	H18	0.958950
O19	H21	0.985094
O19	H20	0.984557
O22	H23	0.959912
O22	H24	0.975642
O25	H26	1.001652
O25	H27	0.961217

Total SCF energy

	Value	Units
Total Energy	-686.93210477	Eh
Nuclear Repulsion	613.18540652	Eh
Electronic Energy	-1300.11751129	Eh
One Electron Energy	-2155.87583363	Eh
Two Electron Energy	855.75832234	Eh
Potential Energy	-1369.64863443	Eh
Kinetic Energy	682.71652965	Eh
Virial Ratio	2.00617471

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.36394	0.64376	0.27982
y	-1.23426	0.02279	-1.21148
z	0.90060	-0.23529	0.66531
μ [Debye]			3.58440

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93210477	Eh
Dispersion correction	-0.01042171	Eh
Final Single Point Energy	-686.86547869	Eh
Nuclear Repulsion	613.18540652	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF64_orca
O	-2.317574	-0.380050	-0.150770
H	-3.167645	-0.638327	0.215494
H	-2.113959	0.536459	0.182212
H	2.172331	0.614647	-0.041157
H	0.263693	0.656233	3.488587
H	0.693053	-4.454349	-0.164089
O	-1.450747	1.932530	0.710983
H	-0.968841	2.414047	0.032307
O	1.675485	0.048373	-0.735131
H	1.050134	-0.580341	-0.227399
H	-0.824619	1.767962	1.432070
H	1.112509	0.675840	-1.351829
O	0.446422	0.729551	2.548676
H	0.308792	-0.150529	2.152321
O	2.659777	1.472353	1.101085
H	2.036675	1.339884	1.839627
O	0.355708	-3.998905	0.610385
H	0.448119	-4.606864	1.347096
O	0.071829	-1.341679	0.687141
H	-0.850338	-1.171807	0.386885
H	0.203023	-2.318448	0.702394
O	-1.742193	0.062483	-2.811592
H	-2.464270	0.350377	-3.373803
H	-2.129141	-0.208990	-1.958337
O	0.242225	1.558083	-2.098387
H	-0.537082	1.050002	-2.471517
H	0.665707	2.021760	-2.826580
H	3.553215	1.377276	1.439343

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	0.960977
O1	H3	0.996155
H4	O9	1.024267
H5	O13	0.960311
H6	O17	0.959709
O7	H11	0.969064
O7	H8	0.961610
O9	H10	1.021830
O9	H12	1.044497
O13	H14	0.974977
O15	H28	0.960047
O15	H16	0.975320
O17	H18	0.959634
O19	H21	0.985658
O19	H20	0.984582
O22	H23	0.959354
O22	H24	0.975433
O25	H26	1.002343
O25	H27	0.961560

Total SCF energy

	Value	Units
Total Energy	-686.93206603	Eh
Nuclear Repulsion	613.05872710	Eh
Electronic Energy	-1299.99079314	Eh
One Electron Energy	-2155.63288597	Eh
Two Electron Energy	855.64209283	Eh
Potential Energy	-1369.64408488	Eh
Kinetic Energy	682.71201885	Eh
Virial Ratio	2.00618130

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.35069	0.64197	0.29127
y	-1.24069	0.02239	-1.21830
z	0.90509	-0.23287	0.67222
μ [Debye]			3.61344

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93206603	Eh
Dispersion correction	-0.01041613	Eh
Final Single Point Energy	-686.86548117	Eh
Nuclear Repulsion	613.0587271	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF64_orca
O	-2.317325	-0.379652	-0.151144
H	-3.166840	-0.639231	0.215691
H	-2.113343	0.535844	0.184590
H	2.173034	0.614269	-0.041122
H	0.265384	0.656186	3.489078
H	0.693390	-4.458027	-0.161912
O	-1.451756	1.933893	0.710641
H	-0.969251	2.414454	0.031751
O	1.676052	0.049549	-0.736292
H	1.050061	-0.580004	-0.230303
H	-0.825722	1.768172	1.431568
H	1.113490	0.678220	-1.351591
O	0.450144	0.728202	2.549516
H	0.301995	-0.149406	2.152104
O	2.659956	1.471438	1.101443
H	2.035884	1.341454	1.839634
O	0.355970	-4.000180	0.611188
H	0.447171	-4.606007	1.349926
O	0.074039	-1.343082	0.684446
H	-0.849583	-1.171616	0.389261
H	0.203920	-2.320087	0.699698
O	-1.743331	0.063502	-2.811981
H	-2.465110	0.353318	-3.373454
H	-2.130489	-0.208571	-1.959100
O	0.240501	1.558781	-2.098300
H	-0.533323	1.045148	-2.475073
H	0.664435	2.024459	-2.825002
H	3.552934	1.376544	1.440750

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	0.961054
O1	H3	0.996222
H4	O9	1.024286
H5	O13	0.960260
H6	O17	0.959771
O7	H11	0.969081
O7	H8	0.961583
O9	H10	1.021874
O9	H12	1.044172
O13	H14	0.974721
O15	H28	0.959971
O15	H16	0.975340
O17	H18	0.959728
O19	H21	0.985718
O19	H20	0.984689
O22	H23	0.959276
O22	H24	0.975357
O25	H26	1.002288
O25	H27	0.961599

Total SCF energy

	Value	Units
Total Energy	-686.93203990	Eh
Nuclear Repulsion	612.96026303	Eh
Electronic Energy	-1299.89230293	Eh
One Electron Energy	-2155.43604948	Eh
Two Electron Energy	855.54374656	Eh
Potential Energy	-1369.64392842	Eh
Kinetic Energy	682.71188852	Eh
Virial Ratio	2.00618145

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.35924	0.64345	0.28422
y	-1.23996	0.02231	-1.21764
z	0.91248	-0.23359	0.67889
μ [Debye]			3.61644

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.9320399	Eh
Dispersion correction	-0.01041235	Eh
Final Single Point Energy	-686.86549588	Eh
Nuclear Repulsion	612.96026303	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF64_orca
O	-2.317259	-0.380253	-0.150248
H	-3.166569	-0.638907	0.216893
H	-2.113757	0.536035	0.183115
H	2.172139	0.617160	-0.042382
H	0.267319	0.655176	3.489662
H	0.693472	-4.461901	-0.158052
O	-1.453022	1.934104	0.710220
H	-0.971036	2.414572	0.030690
O	1.676943	0.050168	-0.737162
H	1.052058	-0.580542	-0.231058
H	-0.826710	1.769949	1.430933
H	1.113020	0.676323	-1.353254
O	0.450766	0.727567	2.549670
H	0.300862	-0.149324	2.152060
O	2.659869	1.470750	1.102277
H	2.034812	1.340374	1.839742
O	0.355962	-4.001658	0.613342
H	0.446330	-4.605195	1.353557
O	0.076026	-1.344359	0.682327
H	-0.846825	-1.171352	0.386146
H	0.204666	-2.321412	0.696362
O	-1.743502	0.065079	-2.812528
H	-2.465987	0.355665	-3.373233
H	-2.129774	-0.207757	-1.959399
O	0.239733	1.560143	-2.097497
H	-0.533332	1.045772	-2.474521
H	0.663321	2.026051	-2.823998
H	3.552763	1.375338	1.442349

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	0.960740
O1	H3	0.996056
H4	O9	1.024411
H5	O13	0.960457
H6	O17	0.959576
O7	H11	0.968835
O7	H8	0.961728
O9	H10	1.021968
O9	H12	1.043862
O13	H14	0.974424
O15	H28	0.960215
O15	H16	0.975474
O17	H18	0.959344
O19	H21	0.985585
O19	H20	0.984535
O22	H23	0.959591
O22	H24	0.975436
O25	H26	1.002175
O25	H27	0.961406

Total SCF energy

	Value	Units
Total Energy	-686.93200859	Eh
Nuclear Repulsion	612.88632093	Eh
Electronic Energy	-1299.81832952	Eh
One Electron Energy	-2155.28475767	Eh
Two Electron Energy	855.46642815	Eh
Potential Energy	-1369.64467406	Eh
Kinetic Energy	682.71266547	Eh
Virial Ratio	2.00618026

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.36249	0.64377	0.28128
y	-1.23761	0.02161	-1.21601
z	0.91021	-0.23173	0.67848
μ [Debye]			3.61090

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93200859	Eh
Dispersion correction	-0.01041022	Eh
Final Single Point Energy	-686.86549788	Eh
Nuclear Repulsion	612.88632093	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF64_orca
O	-2.317259	-0.380253	-0.150248
H	-3.166569	-0.638907	0.216893
H	-2.113757	0.536035	0.183115
H	2.172139	0.617160	-0.042382
H	0.267319	0.655176	3.489662
H	0.693472	-4.461901	-0.158052
O	-1.453022	1.934104	0.710220
H	-0.971036	2.414572	0.030690
O	1.676943	0.050168	-0.737162
H	1.052058	-0.580542	-0.231058
H	-0.826710	1.769949	1.430933
H	1.113020	0.676323	-1.353254
O	0.450766	0.727567	2.549670
H	0.300862	-0.149324	2.152060
O	2.659869	1.470750	1.102277
H	2.034812	1.340374	1.839742
O	0.355962	-4.001658	0.613342
H	0.446330	-4.605195	1.353557
O	0.076026	-1.344359	0.682327
H	-0.846825	-1.171352	0.386146
H	0.204666	-2.321412	0.696362
O	-1.743502	0.065079	-2.812528
H	-2.465987	0.355665	-3.373233
H	-2.129774	-0.207757	-1.959399
O	0.239733	1.560143	-2.097497
H	-0.533332	1.045772	-2.474521
H	0.663321	2.026051	-2.823998
H	3.552763	1.375338	1.442349

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	0.960740
O1	H3	0.996056
H4	O9	1.024411
H5	O13	0.960457
H6	O17	0.959576
O7	H11	0.968835
O7	H8	0.961728
O9	H10	1.021968
O9	H12	1.043862
O13	H14	0.974424
O15	H28	0.960215
O15	H16	0.975474
O17	H18	0.959344
O19	H21	0.985585
O19	H20	0.984535
O22	H23	0.959591
O22	H24	0.975436
O25	H26	1.002175
O25	H27	0.961406

Total SCF energy

	Value	Units
Total Energy	-686.93201542	Eh
Nuclear Repulsion	612.88632093	Eh
Electronic Energy	-1299.81833636	Eh
One Electron Energy	-2155.28528188	Eh
Two Electron Energy	855.46694552	Eh
Potential Energy	-1369.64511019	Eh
Kinetic Energy	682.71309477	Eh
Virial Ratio	2.00617964

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.36249	0.64380	0.28131
y	-1.23761	0.02160	-1.21601
z	0.91021	-0.23168	0.67853
μ [Debye]			3.61099

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93201542	Eh
Dispersion correction	-0.01041022	Eh
Final Single Point Energy	-686.86550471	Eh
Nuclear Repulsion	612.88632093	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