/9H2O/9Agua-solo/basicity/gas CONF38

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF38_orca
O	-1.959058	-0.994778	0.140157
H	-2.121993	-0.272736	-0.505428
H	-2.786993	-1.468014	0.253527
H	2.048601	1.283369	1.467786
H	-3.599235	0.658044	-4.521127
H	1.892270	-2.658590	2.478981
O	-2.015838	1.062315	-1.631402
H	-2.393150	1.899116	-1.346955
O	1.138363	1.639542	1.159498
H	0.426334	1.103235	1.673132
H	-2.297649	0.933168	-2.568166
H	1.021710	1.408323	0.156979
O	-2.703071	0.715410	-4.181554
H	-2.168092	1.082458	-4.889510
O	3.245368	0.455968	1.882515
H	2.911243	-0.442262	2.066828
O	1.674863	-1.814698	2.076207
H	1.398196	-1.998029	1.157555
O	-0.502383	0.106250	2.333741
H	-1.153554	-0.252051	1.706656
H	0.055807	-0.643241	2.589601
O	0.554077	-1.936609	-0.465309
H	-0.400313	-1.802690	-0.301226
H	0.638276	-2.672667	-1.076304
O	0.768830	0.894995	-1.208628
H	-0.153477	1.046633	-1.483525
H	0.890779	-0.066793	-1.198083
H	3.781499	0.735579	2.628387

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	H3	0.960355
O1	H2	0.982177
H4	O9	1.024907
H5	O13	0.960058
H6	O17	0.960024
O7	H8	0.960994
O7	H11	0.986723
O9	H10	1.028800
O9	H12	1.035430
O13	H14	0.960275
O15	H28	0.960179
O15	H16	0.975924
O17	H18	0.976768
O19	H21	0.968905
O19	H20	0.972440
O22	H24	0.960305
O22	H23	0.977608
O25	H27	0.969546
O25	H26	0.974275

Total SCF energy

	Value	Units
Total Energy	-686.93326515	Eh
Nuclear Repulsion	601.93800938	Eh
Electronic Energy	-1288.87127453	Eh
One Electron Energy	-2133.35821204	Eh
Two Electron Energy	844.48693752	Eh
Potential Energy	-1369.64660893	Eh
Kinetic Energy	682.71334379	Eh
Virial Ratio	2.00618110

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.01377	0.41730	-1.59647
y	-1.98383	0.72022	-1.26361
z	-1.59904	0.18764	-1.41140
μ [Debye]			6.29704

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93326515	Eh
Dispersion correction	-0.01032657	Eh
Final Single Point Energy	-686.86581217	Eh
Nuclear Repulsion	601.93800938	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF38_orca
O	-1.959154	-0.994398	0.139913
H	-2.122012	-0.272812	-0.505948
H	-2.787165	-1.467948	0.253682
H	2.049716	1.283166	1.465975
H	-3.598683	0.655120	-4.520588
H	1.891124	-2.658704	2.478740
O	-2.016574	1.061735	-1.632387
H	-2.391986	1.899281	-1.346497
O	1.138818	1.639312	1.159570
H	0.427630	1.102831	1.674286
H	-2.298535	0.935155	-2.569236
H	1.020603	1.408561	0.157202
O	-2.702712	0.714474	-4.181557
H	-2.168967	1.083212	-4.889217
O	3.245675	0.455909	1.883375
H	2.912142	-0.442727	2.067091
O	1.675452	-1.814534	2.075384
H	1.398256	-1.997958	1.156963
O	-0.502723	0.106263	2.333357
H	-1.153623	-0.251947	1.706020
H	0.055102	-0.643335	2.589504
O	0.553679	-1.935996	-0.465812
H	-0.400524	-1.803529	-0.299990
H	0.638095	-2.672448	-1.076526
O	0.769222	0.895455	-1.208670
H	-0.153323	1.047804	-1.481938
H	0.890559	-0.066464	-1.197850
H	3.781325	0.735771	2.629485

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	H3	0.960622
O1	H2	0.982011
H4	O9	1.024919
H5	O13	0.959807
H6	O17	0.960122
O7	H8	0.961328
O7	H11	0.986514
O9	H10	1.028850
O9	H12	1.035356
O13	H14	0.960018
O15	H28	0.960169
O15	H16	0.975983
O17	H18	0.976719
O19	H21	0.968854
O19	H20	0.972387
O22	H24	0.960447
O22	H23	0.977521
O25	H27	0.969602
O25	H26	0.974153

Total SCF energy

	Value	Units
Total Energy	-686.93326961	Eh
Nuclear Repulsion	601.93710483	Eh
Electronic Energy	-1288.87037444	Eh
One Electron Energy	-2133.35655458	Eh
Two Electron Energy	844.48618014	Eh
Potential Energy	-1369.64729424	Eh
Kinetic Energy	682.71402463	Eh
Virial Ratio	2.00618011

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.01514	0.41753	-1.59760
y	-1.98338	0.71951	-1.26387
z	-1.59376	0.18608	-1.40768
μ [Debye]			6.29385

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93326961	Eh
Dispersion correction	-0.01032633	Eh
Final Single Point Energy	-686.86582106	Eh
Nuclear Repulsion	601.93710483	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF38_orca
O	-1.959381	-0.993979	0.140217
H	-2.121933	-0.272898	-0.506282
H	-2.787368	-1.467618	0.253874
H	2.049263	1.283154	1.467800
H	-3.598327	0.653182	-4.520128
H	1.890983	-2.658944	2.478400
O	-2.016506	1.062303	-1.632196
H	-2.392864	1.899619	-1.346865
O	1.138904	1.639112	1.159557
H	0.426834	1.102961	1.673367
H	-2.298486	0.934498	-2.568939
H	1.022438	1.407617	0.157164
O	-2.702487	0.714610	-4.181175
H	-2.169338	1.083745	-4.889044
O	3.245837	0.455912	1.883504
H	2.912364	-0.442779	2.067101
O	1.675381	-1.814601	2.075367
H	1.398837	-1.997619	1.156682
O	-0.502911	0.106436	2.333368
H	-1.153840	-0.251852	1.706089
H	0.055002	-0.643092	2.589451
O	0.553472	-1.936314	-0.465468
H	-0.400852	-1.802731	-0.301370
H	0.638136	-2.672155	-1.076896
O	0.769333	0.895451	-1.208718
H	-0.153133	1.048082	-1.481953
H	0.890369	-0.066528	-1.198080
H	3.781688	0.735673	2.629504

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	H3	0.960632
O1	H2	0.982009
H4	O9	1.024926
H5	O13	0.959787
H6	O17	0.960122
O7	H8	0.961331
O7	H11	0.986577
O9	H10	1.028835
O9	H12	1.035348
O13	H14	0.959993
O15	H28	0.960166
O15	H16	0.975991
O17	H18	0.976706
O19	H21	0.968833
O19	H20	0.972398
O22	H24	0.960455
O22	H23	0.977500
O25	H27	0.969622
O25	H26	0.974113

Total SCF energy

	Value	Units
Total Energy	-686.93326604	Eh
Nuclear Repulsion	601.93340698	Eh
Electronic Energy	-1288.86667302	Eh
One Electron Energy	-2133.34942462	Eh
Two Electron Energy	844.48275160	Eh
Potential Energy	-1369.64744073	Eh
Kinetic Energy	682.71417469	Eh
Virial Ratio	2.00617988

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.01503	0.41749	-1.59754
y	-1.98522	0.71973	-1.26549
z	-1.59706	0.18623	-1.41083
μ [Debye]			6.30040

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93326604	Eh
Dispersion correction	-0.01032613	Eh
Final Single Point Energy	-686.8658217	Eh
Nuclear Repulsion	601.93340698	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF38_orca
O	-1.959381	-0.993979	0.140217
H	-2.121933	-0.272898	-0.506282
H	-2.787368	-1.467618	0.253874
H	2.049263	1.283154	1.467800
H	-3.598327	0.653182	-4.520128
H	1.890983	-2.658944	2.478400
O	-2.016506	1.062303	-1.632196
H	-2.392864	1.899619	-1.346865
O	1.138904	1.639112	1.159557
H	0.426834	1.102961	1.673367
H	-2.298486	0.934498	-2.568939
H	1.022438	1.407617	0.157164
O	-2.702487	0.714610	-4.181175
H	-2.169338	1.083745	-4.889044
O	3.245837	0.455912	1.883504
H	2.912364	-0.442779	2.067101
O	1.675381	-1.814601	2.075367
H	1.398837	-1.997619	1.156682
O	-0.502911	0.106436	2.333368
H	-1.153840	-0.251852	1.706089
H	0.055002	-0.643092	2.589451
O	0.553472	-1.936314	-0.465468
H	-0.400852	-1.802731	-0.301370
H	0.638136	-2.672155	-1.076896
O	0.769333	0.895451	-1.208718
H	-0.153133	1.048082	-1.481953
H	0.890369	-0.066528	-1.198080
H	3.781688	0.735673	2.629504

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	H3	0.960632
O1	H2	0.982009
H4	O9	1.024926
H5	O13	0.959787
H6	O17	0.960122
O7	H8	0.961331
O7	H11	0.986577
O9	H10	1.028835
O9	H12	1.035348
O13	H14	0.959993
O15	H28	0.960166
O15	H16	0.975991
O17	H18	0.976706
O19	H21	0.968833
O19	H20	0.972398
O22	H24	0.960455
O22	H23	0.977500
O25	H27	0.969622
O25	H26	0.974113

Total SCF energy

	Value	Units
Total Energy	-686.93326314	Eh
Nuclear Repulsion	601.93340698	Eh
Electronic Energy	-1288.86667012	Eh
One Electron Energy	-2133.34940795	Eh
Two Electron Energy	844.48273782	Eh
Potential Energy	-1369.64733737	Eh
Kinetic Energy	682.71407423	Eh
Virial Ratio	2.00618002

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.01503	0.41745	-1.59757
y	-1.98522	0.71984	-1.26538
z	-1.59706	0.18645	-1.41061
μ [Debye]			6.29999

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93326314	Eh
Dispersion correction	-0.01032613	Eh
Final Single Point Energy	-686.8658188	Eh
Nuclear Repulsion	601.93340698	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/basicity/gas CONF38_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497592
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 )

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