/9H2O/9Agua-solo/basicity/gas CONF13

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF13_orca
O	-2.289582	2.237827	1.175798
H	-1.887843	2.937651	1.696478
H	-2.108626	2.443584	0.254162
H	1.987183	1.301512	0.101090
H	-2.890544	-0.569221	2.457192
H	-0.415879	-2.224290	-0.588656
O	-1.945047	-1.291025	-0.663773
H	-2.735597	-1.595735	-1.117458
O	1.060927	1.362348	0.574783
H	0.913691	0.521031	1.174296
H	-2.204175	-1.046593	0.257220
H	0.360781	1.326300	-0.152522
O	-2.220477	-0.338323	1.808004
H	-2.284892	0.636836	1.657959
O	3.119741	1.078446	-0.776586
H	3.996626	0.907299	-0.426013
O	0.521526	-2.434003	-0.403890
H	0.597771	-3.390852	-0.362170
O	0.601681	-0.715152	1.876571
H	-0.335928	-0.693138	2.133952
H	0.692970	-1.459544	1.256532
O	1.891937	-0.787950	-2.215891
H	1.505777	-1.476759	-1.646145
H	2.235190	-1.226639	-2.997268
O	-0.691031	1.101857	-1.316329
H	-1.171105	0.254912	-1.225936
H	-0.235281	1.063634	-2.163251
H	2.865966	0.348756	-1.387443

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	0.960341
O1	H3	0.961506
H4	O9	1.042131
H5	O13	0.961118
H6	O17	0.978185
O7	H11	0.987483
O7	H8	0.961066
O9	H12	1.010186
O9	H10	1.043508
O13	H14	0.988735
O15	H16	0.959750
O15	H28	0.984884
O17	H18	0.960788
O19	H21	0.973089
O19	H20	0.972543
O22	H24	0.959594
O22	H23	0.973749
O25	H26	0.977731
O25	H27	0.962521

Total SCF energy

	Value	Units
Total Energy	-686.93250755	Eh
Nuclear Repulsion	628.22887266	Eh
Electronic Energy	-1315.16138021	Eh
One Electron Energy	-2185.37673450	Eh
Two Electron Energy	870.21535429	Eh
Potential Energy	-1369.64082814	Eh
Kinetic Energy	682.70832059	Eh
Virial Ratio	2.00618740

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.00820	0.36786	-0.64034
y	-1.97960	0.65935	-1.32026
z	-0.99421	0.32264	-0.67157
μ [Debye]			4.10178

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93250755	Eh
Dispersion correction	-0.01105942	Eh
Final Single Point Energy	-686.86588617	Eh
Nuclear Repulsion	628.22887266	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF13_orca
O	-2.289425	2.237132	1.176410
H	-1.889669	2.937791	1.696797
H	-2.107478	2.442854	0.254746
H	1.986220	1.302635	0.099947
H	-2.890277	-0.571328	2.457567
H	-0.416502	-2.225722	-0.586870
O	-1.943977	-1.290593	-0.663694
H	-2.734938	-1.593502	-1.117912
O	1.060561	1.363317	0.574399
H	0.915074	0.521165	1.173290
H	-2.203959	-1.042858	0.256258
H	0.359858	1.326727	-0.152503
O	-2.219956	-0.339137	1.809091
H	-2.286746	0.635751	1.658087
O	3.119155	1.077662	-0.777457
H	3.995440	0.906917	-0.424686
O	0.521463	-2.434183	-0.404619
H	0.598792	-3.390903	-0.361479
O	0.602256	-0.714426	1.876305
H	-0.335127	-0.692864	2.134527
H	0.693796	-1.458964	1.256421
O	1.890273	-0.787992	-2.219207
H	1.508973	-1.476603	-1.645657
H	2.236877	-1.228213	-2.997954
O	-0.690781	1.102746	-1.317067
H	-1.172614	0.256782	-1.225767
H	-0.236337	1.064718	-2.164965
H	2.864808	0.343871	-1.383279

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	0.959964
O1	H3	0.961712
H4	O9	1.041936
H5	O13	0.961126
H6	O17	0.977982
O7	H11	0.987560
O7	H8	0.961086
O9	H12	1.010302
O9	H10	1.043579
O13	H14	0.988772
O15	H16	0.959936
O15	H28	0.984968
O17	H18	0.960809
O19	H21	0.973125
O19	H20	0.972538
O22	H24	0.959362
O22	H23	0.973927
O25	H26	0.977831
O25	H27	0.962755

Total SCF energy

	Value	Units
Total Energy	-686.93248597	Eh
Nuclear Repulsion	628.19433842	Eh
Electronic Energy	-1315.12682439	Eh
One Electron Energy	-2185.30705942	Eh
Two Electron Energy	870.18023503	Eh
Potential Energy	-1369.64009216	Eh
Kinetic Energy	682.70760619	Eh
Virial Ratio	2.00618842

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.00793	0.36683	-0.64110
y	-1.98088	0.66001	-1.32087
z	-0.98254	0.32085	-0.66170
μ [Debye]			4.09344

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93248597	Eh
Dispersion correction	-0.01105819	Eh
Final Single Point Energy	-686.86587701	Eh
Nuclear Repulsion	628.19433842	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF13_orca
O	-2.289810	2.236662	1.176441
H	-1.891230	2.937824	1.697023
H	-2.106984	2.442432	0.254949
H	1.985672	1.302014	0.100401
H	-2.890672	-0.571830	2.457663
H	-0.415596	-2.225100	-0.588169
O	-1.943678	-1.289373	-0.663720
H	-2.734836	-1.592242	-1.117626
O	1.059826	1.364143	0.574063
H	0.913395	0.522564	1.173566
H	-2.202706	-1.044571	0.257271
H	0.359666	1.327464	-0.153443
O	-2.220405	-0.339598	1.809142
H	-2.285610	0.635600	1.659631
O	3.119123	1.076769	-0.776683
H	3.994945	0.904201	-0.423608
O	0.521707	-2.434404	-0.403437
H	0.598367	-3.391192	-0.360957
O	0.602544	-0.713732	1.876173
H	-0.334719	-0.692716	2.134877
H	0.694324	-1.458309	1.256412
O	1.891939	-0.789237	-2.218941
H	1.507100	-1.477493	-1.647457
H	2.237992	-1.229055	-2.998152
O	-0.691182	1.103394	-1.317471
H	-1.171434	0.256543	-1.226256
H	-0.236774	1.066620	-2.165477
H	2.864797	0.345405	-1.385476

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	0.959948
O1	H3	0.961725
H4	O9	1.041828
H5	O13	0.961129
H6	O17	0.977993
O7	H11	0.987546
O7	H8	0.961089
O9	H12	1.010363
O9	H10	1.043600
O13	H14	0.988745
O15	H16	0.959951
O15	H28	0.984989
O17	H18	0.960794
O19	H21	0.973099
O19	H20	0.972539
O22	H24	0.959355
O22	H23	0.973854
O25	H26	0.977813
O25	H27	0.962784

Total SCF energy

	Value	Units
Total Energy	-686.93248092	Eh
Nuclear Repulsion	628.17647910	Eh
Electronic Energy	-1315.10896002	Eh
One Electron Energy	-2185.27130538	Eh
Two Electron Energy	870.16234535	Eh
Potential Energy	-1369.63973772	Eh
Kinetic Energy	682.70725680	Eh
Virial Ratio	2.00618893

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.00920	0.36644	-0.64277
y	-1.98114	0.65948	-1.32166
z	-0.98616	0.32135	-0.66480
μ [Debye]			4.10002

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93248092	Eh
Dispersion correction	-0.01105721	Eh
Final Single Point Energy	-686.86588086	Eh
Nuclear Repulsion	628.1764791	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF13_orca
O	-2.289810	2.236662	1.176441
H	-1.891230	2.937824	1.697023
H	-2.106984	2.442432	0.254949
H	1.985672	1.302014	0.100401
H	-2.890672	-0.571830	2.457663
H	-0.415596	-2.225100	-0.588169
O	-1.943678	-1.289373	-0.663720
H	-2.734836	-1.592242	-1.117626
O	1.059826	1.364143	0.574063
H	0.913395	0.522564	1.173566
H	-2.202706	-1.044571	0.257271
H	0.359666	1.327464	-0.153443
O	-2.220405	-0.339598	1.809142
H	-2.285610	0.635600	1.659631
O	3.119123	1.076769	-0.776683
H	3.994945	0.904201	-0.423608
O	0.521707	-2.434404	-0.403437
H	0.598367	-3.391192	-0.360957
O	0.602544	-0.713732	1.876173
H	-0.334719	-0.692716	2.134877
H	0.694324	-1.458309	1.256412
O	1.891939	-0.789237	-2.218941
H	1.507100	-1.477493	-1.647457
H	2.237992	-1.229055	-2.998152
O	-0.691182	1.103394	-1.317471
H	-1.171434	0.256543	-1.226256
H	-0.236774	1.066620	-2.165477
H	2.864797	0.345405	-1.385476

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	0.959948
O1	H3	0.961725
H4	O9	1.041828
H5	O13	0.961129
H6	O17	0.977993
O7	H11	0.987546
O7	H8	0.961089
O9	H12	1.010363
O9	H10	1.043600
O13	H14	0.988745
O15	H16	0.959951
O15	H28	0.984989
O17	H18	0.960794
O19	H21	0.973099
O19	H20	0.972539
O22	H24	0.959355
O22	H23	0.973854
O25	H26	0.977813
O25	H27	0.962784

Total SCF energy

	Value	Units
Total Energy	-686.93248153	Eh
Nuclear Repulsion	628.17647910	Eh
Electronic Energy	-1315.10896063	Eh
One Electron Energy	-2185.27133108	Eh
Two Electron Energy	870.16237045	Eh
Potential Energy	-1369.63977366	Eh
Kinetic Energy	682.70729213	Eh
Virial Ratio	2.00618887

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.00920	0.36644	-0.64276
y	-1.98114	0.65946	-1.32168
z	-0.98616	0.32138	-0.66478
μ [Debye]			4.10003

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93248153	Eh
Dispersion correction	-0.01105721	Eh
Final Single Point Energy	-686.86588147	Eh
Nuclear Repulsion	628.1764791	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/basicity/gas CONF13_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497499
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