/9H2O/9Agua-solo/basicity/water CONF60

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF60_orca
O	-1.117268	2.781979	-3.706398
H	-1.379528	3.594942	-3.261357
H	-1.891418	2.530064	-4.220631
H	0.970692	1.172815	0.292383
H	-1.969061	-1.867423	-0.453523
H	2.552819	-2.103122	2.202653
O	-0.580880	-1.626576	2.225963
H	-0.824546	-1.953684	1.320083
O	0.125863	1.738217	0.310954
H	-0.406318	1.457269	1.152984
H	-1.022598	-2.214591	2.847669
H	-0.423785	1.455535	-0.536059
O	-1.210707	-2.419568	-0.231968
H	-0.490051	-2.072488	-0.798494
O	2.152617	0.160080	0.173094
H	2.212210	-0.375235	1.013939
O	2.114292	-1.267712	2.379244
H	1.154553	-1.479165	2.386097
O	-1.156214	0.990211	2.351193
H	-1.001536	0.014181	2.361282
H	-0.693362	1.327723	3.126792
O	0.716398	-1.203679	-1.764153
H	1.349597	-0.791710	-1.142940
H	1.249043	-1.651272	-2.429298
O	-1.106224	0.945666	-1.708049
H	-1.074226	1.599530	-2.445469
H	-0.532550	0.200817	-1.967484
H	3.013137	0.573526	0.043435

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	0.963198
O1	H3	0.962915
H4	O9	1.016740
H5	O13	0.963873
H6	O17	0.959896
O7	H8	0.993474
O7	H11	0.963013
O9	H10	1.034970
O9	H12	1.048548
O13	H14	0.980184
O15	H16	0.998566
O15	H28	0.963454
O17	H18	0.982781
O19	H21	0.964210
O19	H20	0.988262
O22	H24	0.962532
O22	H23	0.978041
O25	H26	0.986078
O25	H27	0.975299

Solvation input


CPCM Dielectric	-0.13711204Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-687.04368918	Eh
Nuclear Repulsion	606.78365033	Eh
Electronic Energy	-1293.82733950	Eh
One Electron Energy	-2142.01823925	Eh
Two Electron Energy	848.19089975	Eh
Potential Energy	-1369.67321106	Eh
Kinetic Energy	682.62952188	Eh
Virial Ratio	2.00646642

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.76453	0.08353	0.84806
y	-0.65390	0.64958	-0.00432
z	-0.47236	-0.03883	-0.51119
μ [Debye]			2.51695

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04368918	Eh
Dispersion correction	-0.01035475	Eh
Final Single Point Energy	-686.9760736	Eh
CPCM Dielectric	-0.13711204	Eh
Nuclear Repulsion	606.78365033	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF60_orca
O	-1.114894	2.776650	-3.699533
H	-1.372837	3.597116	-3.265916
H	-1.884249	2.536651	-4.226867
H	0.970321	1.173320	0.291125
H	-1.969969	-1.873927	-0.452918
H	2.547040	-2.106574	2.196316
O	-0.579257	-1.626298	2.227892
H	-0.819368	-1.954647	1.321302
O	0.125367	1.737823	0.310681
H	-0.405466	1.457638	1.153606
H	-1.020041	-2.214322	2.850159
H	-0.425563	1.453991	-0.535183
O	-1.208216	-2.419702	-0.230648
H	-0.491168	-2.070214	-0.799983
O	2.152343	0.160662	0.172358
H	2.211001	-0.375877	1.012183
O	2.115054	-1.266208	2.378419
H	1.154585	-1.471706	2.391947
O	-1.156685	0.990280	2.350867
H	-1.003809	0.013702	2.362835
H	-0.696135	1.326876	3.127844
O	0.716687	-1.203097	-1.764315
H	1.351524	-0.788313	-1.147013
H	1.246086	-1.647443	-2.434016
O	-1.110149	0.942516	-1.704511
H	-1.078652	1.595522	-2.442373
H	-0.535930	0.198799	-1.964896
H	3.013339	0.573100	0.042586

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	0.963184
O1	H3	0.963114
H4	O9	1.016363
H5	O13	0.963090
H6	O17	0.962283
O7	H8	0.993666
O7	H11	0.962953
O9	H10	1.034799
O9	H12	1.048604
O13	H14	0.980021
O15	H16	0.998309
O15	H28	0.963462
O17	H18	0.982300
O19	H21	0.963896
O19	H20	0.988544
O22	H24	0.962396
O22	H23	0.977817
O25	H26	0.985824
O25	H27	0.975009

Solvation input


CPCM Dielectric	-0.13684781Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-687.04371083	Eh
Nuclear Repulsion	606.93683157	Eh
Electronic Energy	-1293.98054240	Eh
One Electron Energy	-2142.34554836	Eh
Two Electron Energy	848.36500596	Eh
Potential Energy	-1369.67457831	Eh
Kinetic Energy	682.63086748	Eh
Virial Ratio	2.00646447

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.75843	0.08309	0.84152
y	-0.63849	0.65099	0.01250
z	-0.50151	-0.04151	-0.54302
μ [Debye]			2.54584

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04371083	Eh
Dispersion correction	-0.01035652	Eh
Final Single Point Energy	-686.97608534	Eh
CPCM Dielectric	-0.13684781	Eh
Nuclear Repulsion	606.93683157	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF60_orca
O	-1.114894	2.776650	-3.699533
H	-1.372837	3.597116	-3.265916
H	-1.884249	2.536651	-4.226867
H	0.970321	1.173320	0.291125
H	-1.969969	-1.873927	-0.452918
H	2.547040	-2.106574	2.196316
O	-0.579257	-1.626298	2.227892
H	-0.819368	-1.954647	1.321302
O	0.125367	1.737823	0.310681
H	-0.405466	1.457638	1.153606
H	-1.020041	-2.214322	2.850159
H	-0.425563	1.453991	-0.535183
O	-1.208216	-2.419702	-0.230648
H	-0.491168	-2.070214	-0.799983
O	2.152343	0.160662	0.172358
H	2.211001	-0.375877	1.012183
O	2.115054	-1.266208	2.378419
H	1.154585	-1.471706	2.391947
O	-1.156685	0.990280	2.350867
H	-1.003809	0.013702	2.362835
H	-0.696135	1.326876	3.127844
O	0.716687	-1.203097	-1.764315
H	1.351524	-0.788313	-1.147013
H	1.246086	-1.647443	-2.434016
O	-1.110149	0.942516	-1.704511
H	-1.078652	1.595522	-2.442373
H	-0.535930	0.198799	-1.964896
H	3.013339	0.573100	0.042586

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	0.963184
O1	H3	0.963114
H4	O9	1.016363
H5	O13	0.963090
H6	O17	0.962283
O7	H8	0.993666
O7	H11	0.962953
O9	H10	1.034799
O9	H12	1.048604
O13	H14	0.980021
O15	H16	0.998309
O15	H28	0.963462
O17	H18	0.982300
O19	H21	0.963896
O19	H20	0.988544
O22	H24	0.962396
O22	H23	0.977817
O25	H26	0.985824
O25	H27	0.975009

Solvation input


CPCM Dielectric	-0.13684871Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-687.04371237	Eh
Nuclear Repulsion	606.93683157	Eh
Electronic Energy	-1293.98054395	Eh
One Electron Energy	-2142.34534706	Eh
Two Electron Energy	848.36480311	Eh
Potential Energy	-1369.67464621	Eh
Kinetic Energy	682.63093384	Eh
Virial Ratio	2.00646437

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.75843	0.08271	0.84114
y	-0.63849	0.65113	0.01264
z	-0.50151	-0.04132	-0.54283
μ [Debye]			2.54476

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04371237	Eh
Dispersion correction	-0.01035652	Eh
Final Single Point Energy	-686.97608688	Eh
CPCM Dielectric	-0.13684871	Eh
Nuclear Repulsion	606.93683157	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/basicity/water CONF60_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497440
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 )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results