/9H2O/9Agua-solo/basicity/water CONF186

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF186_orca
O	-2.326774	-1.098854	-0.557324
H	-2.667986	-0.413135	0.054627
H	-3.053853	-1.717653	-0.685797
H	2.187049	1.159175	0.702441
H	1.400984	-1.862920	0.025842
H	-0.938204	-1.723290	0.365028
O	-2.979348	0.949011	1.162319
H	-3.661143	0.819688	1.832049
O	1.320575	1.655996	0.463312
H	0.584184	1.272177	1.103158
H	-3.217345	1.766988	0.711482
H	1.101380	1.359823	-0.495460
O	2.212763	-1.711217	-0.499007
H	1.920469	-1.110276	-1.195760
O	3.388884	0.243219	0.945135
H	3.057400	-0.552002	0.457383
O	-0.161061	-1.865953	0.948147
H	-0.373509	-2.635254	1.486256
O	-0.344886	0.641760	2.023040
H	-1.263781	0.865540	1.775094
H	-0.257380	-0.307426	1.780900
O	-1.604890	0.509612	-2.665614
H	-1.930195	-0.103067	-1.973767
H	-1.577686	-0.020549	-3.470261
O	0.922467	0.817319	-1.903105
H	1.345619	1.403862	-2.539526
H	-0.021810	0.728586	-2.200614
H	3.371395	-0.006274	1.875739

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	0.980367
O1	H3	0.963359
H4	O9	1.027030
H5	O13	0.978502
H6	O17	0.982004
O7	H11	0.963838
O7	H8	0.964421
O9	H10	1.048328
O9	H12	1.027136
O13	H14	0.965417
O15	H16	0.990030
O15	H28	0.963627
O17	H18	0.962559
O19	H20	0.977713
O19	H21	0.983485
O22	H24	0.963985
O22	H23	0.979720
O25	H27	0.994004
O25	H26	0.963391

Solvation input


CPCM Dielectric	-0.14597091Eh
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	-687.04630960	Eh
Nuclear Repulsion	618.65695814	Eh
Electronic Energy	-1305.70326775	Eh
One Electron Energy	-2165.39015082	Eh
Two Electron Energy	859.68688307	Eh
Potential Energy	-1369.64291029	Eh
Kinetic Energy	682.59660069	Eh
Virial Ratio	2.00651880

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.05121	-0.26768	-4.31890
y	-1.13614	0.52766	-0.60848
z	-0.17848	0.32989	0.15142
μ [Debye]			11.09285

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.0463096	Eh
Dispersion correction	-0.01073184	Eh
Final Single Point Energy	-686.97691717	Eh
CPCM Dielectric	-0.14597091	Eh
Nuclear Repulsion	618.65695814	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF186_orca
O	-2.328433	-1.098995	-0.556601
H	-2.669694	-0.413082	0.055040
H	-3.055326	-1.717785	-0.684665
H	2.187305	1.159616	0.702909
H	1.399931	-1.860057	0.024164
H	-0.939687	-1.722653	0.365950
O	-2.978296	0.949248	1.162248
H	-3.660602	0.818110	1.829778
O	1.321003	1.656660	0.463957
H	0.584720	1.272733	1.103740
H	-3.218330	1.766325	0.711362
H	1.101429	1.360650	-0.494756
O	2.211150	-1.711119	-0.501051
H	1.918110	-1.112504	-1.199773
O	3.388272	0.243430	0.943438
H	3.056416	-0.551446	0.455807
O	-0.161621	-1.865929	0.947444
H	-0.375119	-2.634753	1.486272
O	-0.345271	0.642453	2.023127
H	-1.264202	0.865571	1.774268
H	-0.257656	-0.306696	1.781515
O	-1.601145	0.506883	-2.663467
H	-1.928077	-0.105006	-1.971586
H	-1.573059	-0.023307	-3.466421
O	0.924307	0.818747	-1.902643
H	1.345647	1.407633	-2.537982
H	-0.019631	0.727783	-2.200023
H	3.371175	-0.007627	1.873669

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	0.980327
O1	H3	0.963159
H4	O9	1.026952
H5	O13	0.977809
H6	O17	0.981860
O7	H11	0.963602
O7	H8	0.963501
O9	H10	1.048253
O9	H12	1.027115
O13	H14	0.965621
O15	H16	0.989818
O15	H28	0.963666
O17	H18	0.962812
O19	H20	0.977828
O19	H21	0.983329
O22	H24	0.962614
O22	H23	0.979792
O25	H27	0.993845
O25	H26	0.963312

Solvation input


CPCM Dielectric	-0.14600337Eh
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	-687.04629263	Eh
Nuclear Repulsion	618.76048115	Eh
Electronic Energy	-1305.80677378	Eh
One Electron Energy	-2165.59114970	Eh
Two Electron Energy	859.78437592	Eh
Potential Energy	-1369.65173068	Eh
Kinetic Energy	682.60543805	Eh
Virial Ratio	2.00650574

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.05697	-0.26768	-4.32465
y	-1.13739	0.52879	-0.60860
z	-0.17732	0.33046	0.15314
μ [Debye]			11.10752

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04629263	Eh
Dispersion correction	-0.01073446	Eh
Final Single Point Energy	-686.97689642	Eh
CPCM Dielectric	-0.14600337	Eh
Nuclear Repulsion	618.76048115	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF186_orca
O	-2.333134	-1.100310	-0.554324
H	-2.673972	-0.413192	0.056244
H	-3.060306	-1.718652	-0.681712
H	2.187931	1.160764	0.704398
H	1.396011	-1.857927	0.017708
H	-0.942031	-1.721597	0.366167
O	-2.976709	0.949274	1.161176
H	-3.659663	0.815282	1.826389
O	1.322148	1.659342	0.466254
H	0.585055	1.274138	1.103941
H	-3.219821	1.765486	0.710740
H	1.103361	1.365802	-0.493450
O	2.206694	-1.711180	-0.507697
H	1.913005	-1.112277	-1.206134
O	3.386783	0.243156	0.939086
H	3.054619	-0.550241	0.449786
O	-0.163694	-1.865029	0.947019
H	-0.379200	-2.633878	1.485454
O	-0.346596	0.644909	2.023457
H	-1.265760	0.866653	1.773192
H	-0.258819	-0.304189	1.783007
O	-1.592125	0.498903	-2.657462
H	-1.920717	-0.112058	-1.965292
H	-1.560498	-0.032222	-3.458298
O	0.928917	0.822922	-1.900609
H	1.346928	1.415083	-2.535037
H	-0.015216	0.728397	-2.196435
H	3.370125	-0.012478	1.868176

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	0.980355
O1	H3	0.962992
H4	O9	1.027070
H5	O13	0.977135
H6	O17	0.981718
O7	H11	0.963430
O7	H8	0.962750
O9	H10	1.048014
O9	H12	1.027164
O13	H14	0.965791
O15	H16	0.989559
O15	H28	0.963761
O17	H18	0.963060
O19	H20	0.978093
O19	H21	0.983010
O22	H24	0.961474
O22	H23	0.979972
O25	H27	0.993899
O25	H26	0.963269

Solvation input


CPCM Dielectric	-0.14603926Eh
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	-687.04634000	Eh
Nuclear Repulsion	618.95224777	Eh
Electronic Energy	-1305.99858778	Eh
One Electron Energy	-2165.96782382	Eh
Two Electron Energy	859.96923604	Eh
Potential Energy	-1369.65954939	Eh
Kinetic Energy	682.61320939	Eh
Virial Ratio	2.00649435

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.06294	-0.26848	-4.33142
y	-1.13896	0.53189	-0.60707
z	-0.17845	0.33157	0.15312
μ [Debye]			11.12400

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04634	Eh
Dispersion correction	-0.01073956	Eh
Final Single Point Energy	-686.97690944	Eh
CPCM Dielectric	-0.14603926	Eh
Nuclear Repulsion	618.95224777	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF186_orca
O	-2.333134	-1.100310	-0.554324
H	-2.673972	-0.413192	0.056244
H	-3.060306	-1.718652	-0.681712
H	2.187931	1.160764	0.704398
H	1.396011	-1.857927	0.017708
H	-0.942031	-1.721597	0.366167
O	-2.976709	0.949274	1.161176
H	-3.659663	0.815282	1.826389
O	1.322148	1.659342	0.466254
H	0.585055	1.274138	1.103941
H	-3.219821	1.765486	0.710740
H	1.103361	1.365802	-0.493450
O	2.206694	-1.711180	-0.507697
H	1.913005	-1.112277	-1.206134
O	3.386783	0.243156	0.939086
H	3.054619	-0.550241	0.449786
O	-0.163694	-1.865029	0.947019
H	-0.379200	-2.633878	1.485454
O	-0.346596	0.644909	2.023457
H	-1.265760	0.866653	1.773192
H	-0.258819	-0.304189	1.783007
O	-1.592125	0.498903	-2.657462
H	-1.920717	-0.112058	-1.965292
H	-1.560498	-0.032222	-3.458298
O	0.928917	0.822922	-1.900609
H	1.346928	1.415083	-2.535037
H	-0.015216	0.728397	-2.196435
H	3.370125	-0.012478	1.868176

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	0.980355
O1	H3	0.962992
H4	O9	1.027070
H5	O13	0.977135
H6	O17	0.981718
O7	H11	0.963430
O7	H8	0.962750
O9	H10	1.048014
O9	H12	1.027164
O13	H14	0.965791
O15	H16	0.989559
O15	H28	0.963761
O17	H18	0.963060
O19	H20	0.978093
O19	H21	0.983010
O22	H24	0.961474
O22	H23	0.979972
O25	H27	0.993899
O25	H26	0.963269

Solvation input


CPCM Dielectric	-0.14603952Eh
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	-687.04632341	Eh
Nuclear Repulsion	618.95224777	Eh
Electronic Energy	-1305.99857119	Eh
One Electron Energy	-2165.96686441	Eh
Two Electron Energy	859.96829323	Eh
Potential Energy	-1369.65847231	Eh
Kinetic Energy	682.61214890	Eh
Virial Ratio	2.00649589

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.06294	-0.26861	-4.33154
y	-1.13896	0.53189	-0.60708
z	-0.17845	0.33149	0.15304
μ [Debye]			11.12432

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04632341	Eh
Dispersion correction	-0.01073956	Eh
Final Single Point Energy	-686.97689285	Eh
CPCM Dielectric	-0.14603952	Eh
Nuclear Repulsion	618.95224777	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/basicity/water CONF186_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497390
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

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

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