/9H2O/9Agua-solo/basicity/gas CONF44

Title:	/9H2O/9Agua-solo/basicity/gas CONF44_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497598
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 CONF44_orca
O	1.627255	0.686141	-1.869340
H	2.109946	1.363204	-2.350631
H	0.785358	1.080167	-1.576631
H	1.301658	0.821980	1.376044
H	2.029804	-0.946699	0.912627
H	-0.172087	-2.104690	0.606089
O	-2.871600	2.822576	-1.038544
H	-2.924667	3.416682	-1.791250
O	0.429474	1.304808	1.689717
H	-0.020294	0.678626	2.372535
H	-3.327359	3.262779	-0.317413
H	-0.153573	1.355168	0.858522
O	2.341406	-0.035524	0.797320
H	2.365154	0.130220	-0.161152
O	0.637376	-1.806828	-2.644405
H	1.139701	-0.975892	-2.597126
O	0.443236	-2.218680	1.359926
H	0.611023	-3.159963	1.447374
O	-0.597550	-0.457097	3.158474
H	-0.377226	-0.524099	4.091064
H	-0.271887	-1.264277	2.709186
O	-1.145131	-1.536550	-0.765435
H	-1.985764	-1.975890	-0.916073
H	-0.566363	-1.715588	-1.555660
O	-0.811963	1.198935	-0.545177
H	-1.557647	1.811531	-0.749876
H	-1.136236	0.278544	-0.634415
H	0.532986	-2.029943	-3.571518

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	0.960753
O1	H3	0.974539
H4	O9	1.045093
H5	O13	0.969862
H6	O17	0.979738
O7	H8	0.960388
O7	H11	0.959961
O9	H10	1.029872
O9	H12	1.016546
O13	H14	0.972987
O15	H16	0.972122
O15	H28	0.959279
O17	H18	0.960111
O19	H20	0.960602
O19	H21	0.979518
O22	H24	0.995732
O22	H23	0.960404
O25	H27	0.979916
O25	H26	0.986519

Total SCF energy

	Value	Units
Total Energy	-686.93453124	Eh
Nuclear Repulsion	614.18251188	Eh
Electronic Energy	-1301.11704313	Eh
One Electron Energy	-2157.73758442	Eh
Two Electron Energy	856.62054129	Eh
Potential Energy	-1369.63724757	Eh
Kinetic Energy	682.70271632	Eh
Virial Ratio	2.00619862

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.42969	0.12420	-1.30549
y	-0.33834	0.54136	0.20301
z	-1.77787	0.68210	-1.09577
μ [Debye]			4.36289

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93453124	Eh
Dispersion correction	-0.01049941	Eh
Final Single Point Energy	-686.86555597	Eh
Nuclear Repulsion	614.18251188	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF44_orca
O	1.627188	0.685984	-1.869581
H	2.109712	1.361630	-2.352435
H	0.785000	1.080907	-1.579140
H	1.300769	0.820090	1.377641
H	2.031800	-0.946910	0.912442
H	-0.173670	-2.103481	0.606971
O	-2.871509	2.823471	-1.038759
H	-2.923165	3.416218	-1.791701
O	0.429742	1.303424	1.691588
H	-0.020174	0.677662	2.374468
H	-3.329364	3.263426	-0.318678
H	-0.153714	1.354291	0.861144
O	2.340078	-0.034770	0.796859
H	2.363244	0.131804	-0.161455
O	0.638635	-1.807439	-2.646576
H	1.138472	-0.975115	-2.601876
O	0.445532	-2.216703	1.358965
H	0.612205	-3.158379	1.447423
O	-0.598318	-0.457341	3.160300
H	-0.380219	-0.523844	4.093469
H	-0.271319	-1.264730	2.712678
O	-1.144367	-1.535117	-0.767869
H	-1.985654	-1.974893	-0.917305
H	-0.563565	-1.724329	-1.554301
O	-0.810991	1.200457	-0.543669
H	-1.556047	1.813543	-0.748682
H	-1.136100	0.280514	-0.634787
H	0.530827	-2.030729	-3.572921

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	0.960456
O1	H3	0.974475
H4	O9	1.044444
H5	O13	0.969739
H6	O17	0.980676
O7	H8	0.959656
O7	H11	0.960056
O9	H10	1.029722
O9	H12	1.016192
O13	H14	0.972959
O15	H16	0.971905
O15	H28	0.958956
O17	H18	0.960395
O19	H20	0.960622
O19	H21	0.979373
O22	H24	0.995795
O22	H23	0.960988
O25	H27	0.979946
O25	H26	0.986414

Total SCF energy

	Value	Units
Total Energy	-686.93452451	Eh
Nuclear Repulsion	614.13279243	Eh
Electronic Energy	-1301.06731694	Eh
One Electron Energy	-2157.64812918	Eh
Two Electron Energy	856.58081224	Eh
Potential Energy	-1369.63937135	Eh
Kinetic Energy	682.70484684	Eh
Virial Ratio	2.00619547

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.43867	0.12577	-1.31290
y	-0.34911	0.54363	0.19451
z	-1.77460	0.68376	-1.09084
μ [Debye]			4.36677

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93452451	Eh
Dispersion correction	-0.01049546	Eh
Final Single Point Energy	-686.86556191	Eh
Nuclear Repulsion	614.13279243	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF44_orca
O	1.626877	0.685362	-1.871498
H	2.109443	1.360981	-2.354121
H	0.785847	1.081286	-1.579192
H	1.300354	0.818993	1.378530
H	2.032379	-0.946571	0.911572
H	-0.170464	-2.103165	0.606087
O	-2.871743	2.824247	-1.039071
H	-2.921783	3.416211	-1.792377
O	0.429986	1.302384	1.693453
H	-0.020161	0.676681	2.376080
H	-3.331150	3.264191	-0.319960
H	-0.153616	1.354442	0.863454
O	2.339276	-0.034050	0.796036
H	2.361433	0.133507	-0.162158
O	0.639202	-1.810034	-2.647976
H	1.139094	-0.977810	-2.603977
O	0.446716	-2.216560	1.360163
H	0.614051	-3.158293	1.447652
O	-0.599354	-0.457391	3.162689
H	-0.382809	-0.523523	4.096262
H	-0.271762	-1.264998	2.716257
O	-1.143362	-1.536740	-0.767708
H	-1.985331	-1.975159	-0.918656
H	-0.565996	-1.718057	-1.558420
O	-0.810724	1.201300	-0.542095
H	-1.555912	1.813921	-0.747497
H	-1.135178	0.281313	-0.635173
H	0.529718	-2.032822	-3.574127

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	0.960342
O1	H3	0.974438
H4	O9	1.044214
H5	O13	0.969654
H6	O17	0.981020
O7	H8	0.959372
O7	H11	0.960066
O9	H10	1.029619
O9	H12	1.015972
O13	H14	0.972986
O15	H16	0.971815
O15	H28	0.958841
O17	H18	0.960477
O19	H20	0.960637
O19	H21	0.979207
O22	H24	0.995717
O22	H23	0.961201
O25	H27	0.979954
O25	H26	0.986306

Total SCF energy

	Value	Units
Total Energy	-686.93447869	Eh
Nuclear Repulsion	613.98454771	Eh
Electronic Energy	-1300.91902640	Eh
One Electron Energy	-2157.35040887	Eh
Two Electron Energy	856.43138247	Eh
Potential Energy	-1369.63968055	Eh
Kinetic Energy	682.70520187	Eh
Virial Ratio	2.00619488

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.44093	0.12677	-1.31416
y	-0.34024	0.54273	0.20250
z	-1.78162	0.68646	-1.09516
μ [Debye]			4.37853

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93447869	Eh
Dispersion correction	-0.01049071	Eh
Final Single Point Energy	-686.86556523	Eh
Nuclear Repulsion	613.98454771	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF44_orca
O	1.626767	0.685281	-1.872793
H	2.109807	1.361384	-2.354692
H	0.786442	1.081508	-1.579022
H	1.300650	0.819422	1.378315
H	2.031452	-0.945958	0.910999
H	-0.168878	-2.102662	0.605879
O	-2.871942	2.824757	-1.039627
H	-2.921141	3.417113	-1.793263
O	0.429902	1.302258	1.694661
H	-0.020058	0.676298	2.377215
H	-3.332176	3.264578	-0.321108
H	-0.153797	1.355215	0.864764
O	2.339325	-0.033754	0.795127
H	2.361214	0.133391	-0.163186
O	0.638089	-1.811204	-2.650048
H	1.140352	-0.980462	-2.604279
O	0.446617	-2.216712	1.360543
H	0.614921	-3.158260	1.446286
O	-0.600049	-0.457513	3.164386
H	-0.383798	-0.524004	4.097999
H	-0.273359	-1.265248	2.717688
O	-1.143082	-1.536365	-0.767742
H	-1.984162	-1.975704	-0.918683
H	-0.564554	-1.719040	-1.557192
O	-0.810754	1.201925	-0.541731
H	-1.556364	1.814175	-0.746512
H	-1.135265	0.281980	-0.633002
H	0.528872	-2.032757	-3.576754

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	0.960557
O1	H3	0.974394
H4	O9	1.044704
H5	O13	0.969705
H6	O17	0.980489
O7	H8	0.959830
O7	H11	0.959962
O9	H10	1.029646
O9	H12	1.015991
O13	H14	0.973026
O15	H16	0.971851
O15	H28	0.959061
O17	H18	0.960308
O19	H20	0.960635
O19	H21	0.979133
O22	H24	0.995639
O22	H23	0.960842
O25	H27	0.979764
O25	H26	0.986265

Total SCF energy

	Value	Units
Total Energy	-686.93444506	Eh
Nuclear Repulsion	613.85844849	Eh
Electronic Energy	-1300.79289355	Eh
One Electron Energy	-2157.09730657	Eh
Two Electron Energy	856.30441302	Eh
Potential Energy	-1369.63770747	Eh
Kinetic Energy	682.70326241	Eh
Virial Ratio	2.00619769

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.43579	0.12616	-1.30962
y	-0.34064	0.54268	0.20205
z	-1.77849	0.68728	-1.09121
μ [Debye]			4.36321

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93444506	Eh
Dispersion correction	-0.01048733	Eh
Final Single Point Energy	-686.86556816	Eh
Nuclear Repulsion	613.85844849	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF44_orca
O	1.626767	0.685281	-1.872793
H	2.109807	1.361384	-2.354692
H	0.786442	1.081508	-1.579022
H	1.300650	0.819422	1.378315
H	2.031452	-0.945958	0.910999
H	-0.168878	-2.102662	0.605879
O	-2.871942	2.824757	-1.039627
H	-2.921141	3.417113	-1.793263
O	0.429902	1.302258	1.694661
H	-0.020058	0.676298	2.377215
H	-3.332176	3.264578	-0.321108
H	-0.153797	1.355215	0.864764
O	2.339325	-0.033754	0.795127
H	2.361214	0.133391	-0.163186
O	0.638089	-1.811204	-2.650048
H	1.140352	-0.980462	-2.604279
O	0.446617	-2.216712	1.360543
H	0.614921	-3.158260	1.446286
O	-0.600049	-0.457513	3.164386
H	-0.383798	-0.524004	4.097999
H	-0.273359	-1.265248	2.717688
O	-1.143082	-1.536365	-0.767742
H	-1.984162	-1.975704	-0.918683
H	-0.564554	-1.719040	-1.557192
O	-0.810754	1.201925	-0.541731
H	-1.556364	1.814175	-0.746512
H	-1.135265	0.281980	-0.633002
H	0.528872	-2.032757	-3.576754

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	0.960557
O1	H3	0.974394
H4	O9	1.044704
H5	O13	0.969705
H6	O17	0.980489
O7	H8	0.959830
O7	H11	0.959962
O9	H10	1.029646
O9	H12	1.015991
O13	H14	0.973026
O15	H16	0.971851
O15	H28	0.959061
O17	H18	0.960308
O19	H20	0.960635
O19	H21	0.979133
O22	H24	0.995639
O22	H23	0.960842
O25	H27	0.979764
O25	H26	0.986265

Total SCF energy

	Value	Units
Total Energy	-686.93444743	Eh
Nuclear Repulsion	613.85844849	Eh
Electronic Energy	-1300.79289592	Eh
One Electron Energy	-2157.09753140	Eh
Two Electron Energy	856.30463548	Eh
Potential Energy	-1369.63784950	Eh
Kinetic Energy	682.70340207	Eh
Virial Ratio	2.00619749

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.43579	0.12614	-1.30965
y	-0.34064	0.54268	0.20204
z	-1.77849	0.68725	-1.09124
μ [Debye]			4.36330

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93444743	Eh
Dispersion correction	-0.01048733	Eh
Final Single Point Energy	-686.86557053	Eh
Nuclear Repulsion	613.85844849	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