/9H2O/9Agua-solo/basicity/gas CONF23

Title:	/9H2O/9Agua-solo/basicity/gas CONF23_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497580
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 CONF23_orca
O	-2.062936	-0.831370	2.047730
H	-1.367159	-1.368459	2.440744
H	-2.257726	-1.235100	1.184930
H	1.272721	-0.165255	1.564353
H	3.537627	2.673005	-2.437972
H	0.984112	-1.810082	-1.152418
O	-1.537918	1.174310	-1.224276
H	-2.035383	1.796894	-1.760986
O	1.287652	0.819119	1.221434
H	0.388190	1.215333	1.438518
H	-1.559266	1.505151	-0.305390
H	1.357237	0.789229	0.177513
O	2.840039	2.123806	-2.804536
H	3.172525	1.789071	-3.641228
O	1.021901	-1.572509	1.861936
H	1.696461	-2.071525	2.330868
O	0.519088	-2.385686	-0.537236
H	-0.428636	-2.242063	-0.704571
O	-1.194357	1.520727	1.508905
H	-1.596154	0.643344	1.807017
H	-1.511172	2.207614	2.103164
O	-2.141732	-1.506271	-0.703410
H	-2.076299	-0.599352	-1.054701
H	-2.856375	-1.945337	-1.171548
O	1.247451	0.641769	-1.262607
H	0.340894	0.897539	-1.507296
H	1.868034	1.167176	-1.821996
H	0.870072	-2.007104	0.970060

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	0.962824
O1	H3	0.972299
H4	O9	1.042501
H5	O13	0.960530
H6	O17	0.962297
O7	H11	0.976864
O7	H8	0.960802
O9	H10	1.006550
O9	H12	1.046664
O13	H14	0.960546
O15	H16	0.961221
O15	H28	1.003677
O17	H18	0.973041
O19	H20	1.010006
O19	H21	0.961940
O22	H23	0.974776
O22	H24	0.960545
O25	H27	0.986961
O25	H26	0.973209

Total SCF energy

	Value	Units
Total Energy	-686.93547822	Eh
Nuclear Repulsion	620.45886522	Eh
Electronic Energy	-1307.39434344	Eh
One Electron Energy	-2169.97659335	Eh
Two Electron Energy	862.58224992	Eh
Potential Energy	-1369.62556647	Eh
Kinetic Energy	682.69008825	Eh
Virial Ratio	2.00621862

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.12935	0.48865	0.35930
y	1.05394	0.21179	1.26573
z	-1.46319	0.30684	-1.15635
μ [Debye]			4.45238

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93547822	Eh
Dispersion correction	-0.01079119	Eh
Final Single Point Energy	-686.86727296	Eh
Nuclear Repulsion	620.45886522	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF23_orca
O	-2.062422	-0.830407	2.048373
H	-1.366072	-1.367518	2.440535
H	-2.258082	-1.234179	1.185437
H	1.277915	-0.166862	1.559036
H	3.533917	2.677410	-2.440280
H	0.984019	-1.809676	-1.152470
O	-1.535724	1.175291	-1.223920
H	-2.034190	1.796428	-1.761598
O	1.288428	0.819285	1.221947
H	0.388959	1.212147	1.444718
H	-1.563765	1.503396	-0.304061
H	1.354663	0.796362	0.177799
O	2.840437	2.123212	-2.805469
H	3.176956	1.787191	-3.639271
O	1.022200	-1.572381	1.861800
H	1.696362	-2.072953	2.330188
O	0.519763	-2.386197	-0.537573
H	-0.428258	-2.243899	-0.705875
O	-1.192792	1.521433	1.510748
H	-1.602139	0.645173	1.802394
H	-1.510653	2.208322	2.104494
O	-2.141149	-1.507192	-0.703443
H	-2.077348	-0.599569	-1.053578
H	-2.856773	-1.946323	-1.170417
O	1.248613	0.642613	-1.261857
H	0.342009	0.896676	-1.508503
H	1.869447	1.165447	-1.823639
H	0.864571	-2.009254	0.971488

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	0.962903
O1	H3	0.972612
H4	O9	1.042221
H5	O13	0.959903
H6	O17	0.962293
O7	H11	0.977026
O7	H8	0.960925
O9	H10	1.006485
O9	H12	1.046498
O13	H14	0.959886
O15	H16	0.961485
O15	H28	1.004171
O17	H18	0.973303
O19	H20	1.010175
O19	H21	0.961970
O22	H23	0.974907
O22	H24	0.960738
O25	H27	0.987112
O25	H26	0.973300

Total SCF energy

	Value	Units
Total Energy	-686.93545066	Eh
Nuclear Repulsion	620.39315808	Eh
Electronic Energy	-1307.32860874	Eh
One Electron Energy	-2169.85182637	Eh
Two Electron Energy	862.52321763	Eh
Potential Energy	-1369.62463088	Eh
Kinetic Energy	682.68918022	Eh
Virial Ratio	2.00621992

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.15036	0.49296	0.34260
y	1.04941	0.21235	1.26176
z	-1.47005	0.30769	-1.16236
μ [Debye]			4.44669

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93545066	Eh
Dispersion correction	-0.01078784	Eh
Final Single Point Energy	-686.86727287	Eh
Nuclear Repulsion	620.39315808	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF23_orca
O	-2.063417	-0.830226	2.048348
H	-1.367548	-1.367731	2.440902
H	-2.258359	-1.233689	1.185099
H	1.274378	-0.165840	1.562341
H	3.532199	2.679526	-2.441464
H	0.983272	-1.810086	-1.152935
O	-1.536964	1.174530	-1.223924
H	-2.034003	1.796437	-1.762041
O	1.287519	0.819004	1.221870
H	0.388407	1.214387	1.441549
H	-1.560925	1.505339	-0.304965
H	1.356215	0.792351	0.178057
O	2.840596	2.122894	-2.806337
H	3.179345	1.785714	-3.638683
O	1.021686	-1.573210	1.861136
H	1.695954	-2.072774	2.330523
O	0.519377	-2.386978	-0.538086
H	-0.428714	-2.244310	-0.705756
O	-1.194184	1.521427	1.510769
H	-1.597582	0.644210	1.807405
H	-1.510905	2.208465	2.104954
O	-2.141889	-1.507735	-0.703084
H	-2.076843	-0.600860	-1.054831
H	-2.857305	-1.947142	-1.170158
O	1.248505	0.643306	-1.262148
H	0.341992	0.898761	-1.507717
H	1.869619	1.166733	-1.823094
H	0.868466	-2.008530	0.969273

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	0.962935
O1	H3	0.972617
H4	O9	1.042118
H5	O13	0.959837
H6	O17	0.962311
O7	H11	0.976982
O7	H8	0.960930
O9	H10	1.006474
O9	H12	1.046411
O13	H14	0.959813
O15	H16	0.961523
O15	H28	1.004191
O17	H18	0.973316
O19	H20	1.010066
O19	H21	0.961972
O22	H23	0.974874
O22	H24	0.960758
O25	H27	0.987127
O25	H26	0.973307

Total SCF energy

	Value	Units
Total Energy	-686.93545117	Eh
Nuclear Repulsion	620.34077711	Eh
Electronic Energy	-1307.27622828	Eh
One Electron Energy	-2169.74563715	Eh
Two Electron Energy	862.46940887	Eh
Potential Energy	-1369.62434020	Eh
Kinetic Energy	682.68888903	Eh
Virial Ratio	2.00622035

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.13460	0.48986	0.35526
y	1.05622	0.21120	1.26742
z	-1.46474	0.30630	-1.15844
μ [Debye]			4.45689

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93545117	Eh
Dispersion correction	-0.01078583	Eh
Final Single Point Energy	-686.86728677	Eh
Nuclear Repulsion	620.34077711	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF23_orca
O	-2.063588	-0.830030	2.048378
H	-1.367340	-1.367043	2.440825
H	-2.258356	-1.233796	1.185328
H	1.273152	-0.165675	1.563475
H	3.529006	2.683937	-2.443357
H	0.982876	-1.809894	-1.153093
O	-1.536528	1.174681	-1.223989
H	-2.033890	1.796439	-1.761871
O	1.287294	0.818765	1.222170
H	0.388304	1.214974	1.440785
H	-1.560871	1.505053	-0.304963
H	1.357202	0.791051	0.178490
O	2.840997	2.122047	-2.807855
H	3.183770	1.782541	-3.637994
O	1.021590	-1.573936	1.860473
H	1.695825	-2.073584	2.329532
O	0.519401	-2.387433	-0.538504
H	-0.428711	-2.244990	-0.705760
O	-1.194070	1.521804	1.511772
H	-1.599022	0.644721	1.806853
H	-1.510856	2.208615	2.106140
O	-2.141970	-1.508296	-0.702832
H	-2.077282	-0.601415	-1.054392
H	-2.857797	-1.947549	-1.169272
O	1.248956	0.644197	-1.261988
H	0.342419	0.899487	-1.507424
H	1.869967	1.168174	-1.822424
H	0.868412	-2.008874	0.968500

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	0.962891
O1	H3	0.972531
H4	O9	1.042023
H5	O13	0.960175
H6	O17	0.962331
O7	H11	0.976907
O7	H8	0.960869
O9	H10	1.006458
O9	H12	1.046386
O13	H14	0.960150
O15	H16	0.961383
O15	H28	1.004117
O17	H18	0.973232
O19	H20	1.010116
O19	H21	0.961944
O22	H23	0.974788
O22	H24	0.960686
O25	H27	0.987064
O25	H26	0.973253

Total SCF energy

	Value	Units
Total Energy	-686.93543684	Eh
Nuclear Repulsion	620.29341294	Eh
Electronic Energy	-1307.22884978	Eh
One Electron Energy	-2169.65022798	Eh
Two Electron Energy	862.42137820	Eh
Potential Energy	-1369.62408934	Eh
Kinetic Energy	682.68865250	Eh
Virial Ratio	2.00622068

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.13679	0.48973	0.35293
y	1.05933	0.21057	1.26990
z	-1.46238	0.30559	-1.15679
μ [Debye]			4.45748

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93543684	Eh
Dispersion correction	-0.01078434	Eh
Final Single Point Energy	-686.86728831	Eh
Nuclear Repulsion	620.29341294	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF23_orca
O	-2.063588	-0.830030	2.048378
H	-1.367340	-1.367043	2.440825
H	-2.258356	-1.233796	1.185328
H	1.273152	-0.165675	1.563475
H	3.529006	2.683937	-2.443357
H	0.982876	-1.809894	-1.153093
O	-1.536528	1.174681	-1.223989
H	-2.033890	1.796439	-1.761871
O	1.287294	0.818765	1.222170
H	0.388304	1.214974	1.440785
H	-1.560871	1.505053	-0.304963
H	1.357202	0.791051	0.178490
O	2.840997	2.122047	-2.807855
H	3.183770	1.782541	-3.637994
O	1.021590	-1.573936	1.860473
H	1.695825	-2.073584	2.329532
O	0.519401	-2.387433	-0.538504
H	-0.428711	-2.244990	-0.705760
O	-1.194070	1.521804	1.511772
H	-1.599022	0.644721	1.806853
H	-1.510856	2.208615	2.106140
O	-2.141970	-1.508296	-0.702832
H	-2.077282	-0.601415	-1.054392
H	-2.857797	-1.947549	-1.169272
O	1.248956	0.644197	-1.261988
H	0.342419	0.899487	-1.507424
H	1.869967	1.168174	-1.822424
H	0.868412	-2.008874	0.968500

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	0.962891
O1	H3	0.972531
H4	O9	1.042023
H5	O13	0.960175
H6	O17	0.962331
O7	H11	0.976907
O7	H8	0.960869
O9	H10	1.006458
O9	H12	1.046386
O13	H14	0.960150
O15	H16	0.961383
O15	H28	1.004117
O17	H18	0.973232
O19	H20	1.010116
O19	H21	0.961944
O22	H23	0.974788
O22	H24	0.960686
O25	H27	0.987064
O25	H26	0.973253

Total SCF energy

	Value	Units
Total Energy	-686.93543808	Eh
Nuclear Repulsion	620.29341294	Eh
Electronic Energy	-1307.22885102	Eh
One Electron Energy	-2169.65032261	Eh
Two Electron Energy	862.42147159	Eh
Potential Energy	-1369.62416992	Eh
Kinetic Energy	682.68873185	Eh
Virial Ratio	2.00622056

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.13679	0.48971	0.35292
y	1.05933	0.21054	1.26988
z	-1.46238	0.30556	-1.15682
μ [Debye]			4.45748

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93543808	Eh
Dispersion correction	-0.01078434	Eh
Final Single Point Energy	-686.86728955	Eh
Nuclear Repulsion	620.29341294	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