/9H2O/9Agua-solo/basicity/water CONF68

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF68_orca
O	-1.455560	0.008939	1.526758
H	-2.044281	0.296664	0.784946
H	-2.035485	-0.373651	2.193668
H	1.165186	1.931712	1.135674
H	-0.068760	-2.583878	0.092840
H	0.328175	-4.721421	0.538818
O	-2.875699	0.717279	-0.642936
H	-2.832977	1.677164	-0.703674
O	1.854214	1.827344	0.374191
H	2.180506	0.845912	0.384595
H	-2.211510	0.400485	-1.285849
H	1.361194	1.974577	-0.520636
O	0.151927	-1.629111	-0.001528
H	-0.414366	-1.150941	0.640416
O	0.156268	2.026722	2.239870
H	-0.497658	1.313954	2.036834
O	-0.479503	-4.257488	0.295109
H	-0.707811	-4.609583	-0.571504
O	2.580691	-0.593032	0.372302
H	2.878336	-0.823072	1.260266
H	1.721228	-1.070871	0.254660
O	-0.699239	-0.176155	-2.115365
H	-0.682634	-0.643116	-2.957551
H	-0.355586	-0.804614	-1.438366
O	0.628682	2.148654	-1.816061
H	1.285183	2.227316	-2.518987
H	0.161499	1.295672	-1.990853
H	-0.325611	2.855308	2.135217

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	0.989779
O1	H3	0.963046
H4	O9	1.032235
H5	O13	0.984474
H6	O17	0.962794
O7	H8	0.962753
O7	H11	0.977160
O9	H12	1.032212
O9	H10	1.034303
O13	H14	0.980524
O15	H28	0.964217
O15	H16	0.988373
O17	H18	0.962867
O19	H21	0.990377
O19	H20	0.964360
O22	H23	0.963123
O22	H24	0.985589
O25	H27	0.988125
O25	H26	0.965032

Solvation input


CPCM Dielectric	-0.13910034Eh
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	-687.04593556	Eh
Nuclear Repulsion	610.27961139	Eh
Electronic Energy	-1297.32554695	Eh
One Electron Energy	-2148.87225028	Eh
Two Electron Energy	851.54670333	Eh
Potential Energy	-1369.66391391	Eh
Kinetic Energy	682.61797835	Eh
Virial Ratio	2.00648673

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.66473	0.56527	-0.09946
y	-1.75107	0.35397	-1.39710
z	-0.84375	0.09547	-0.74828
μ [Debye]			4.03634

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04593556	Eh
Dispersion correction	-0.0103504	Eh
Final Single Point Energy	-686.97808096	Eh
CPCM Dielectric	-0.13910034	Eh
Nuclear Repulsion	610.27961139	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF68_orca
O	-1.456607	0.008702	1.526534
H	-2.046123	0.295978	0.785062
H	-2.035558	-0.375587	2.193202
H	1.165080	1.929353	1.135162
H	-0.067253	-2.581005	0.091576
H	0.328417	-4.716181	0.536761
O	-2.878077	0.714836	-0.641881
H	-2.832106	1.674600	-0.699937
O	1.853751	1.825585	0.373246
H	2.181152	0.844787	0.384008
H	-2.213794	0.398807	-1.285028
H	1.361230	1.973161	-0.521700
O	0.153389	-1.626111	-0.002338
H	-0.412755	-1.147998	0.639623
O	0.156244	2.025549	2.238062
H	-0.494423	1.308515	2.040987
O	-0.480368	-4.252755	0.295852
H	-0.706699	-4.603888	-0.571426
O	2.581909	-0.593922	0.374939
H	2.875794	-0.822073	1.263921
H	1.722049	-1.070137	0.255085
O	-0.699912	-0.173059	-2.113748
H	-0.685752	-0.640846	-2.955004
H	-0.355669	-0.801591	-1.436922
O	0.632542	2.147830	-1.818379
H	1.289704	2.219626	-2.519777
H	0.159807	1.298293	-1.991566
H	-0.329559	2.850275	2.126537

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	0.989867
O1	H3	0.962969
H4	O9	1.032256
H5	O13	0.984543
H6	O17	0.962774
O7	H8	0.962617
O7	H11	0.977131
O9	H12	1.032126
O9	H10	1.034056
O13	H14	0.980421
O15	H28	0.963647
O15	H16	0.988101
O17	H18	0.962648
O19	H21	0.990204
O19	H20	0.963696
O22	H23	0.962672
O22	H24	0.985723
O25	H27	0.987515
O25	H26	0.963834

Solvation input


CPCM Dielectric	-0.13927096Eh
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	-687.04597565	Eh
Nuclear Repulsion	610.47622456	Eh
Electronic Energy	-1297.52220021	Eh
One Electron Energy	-2149.24094465	Eh
Two Electron Energy	851.71874444	Eh
Potential Energy	-1369.67667839	Eh
Kinetic Energy	682.63070274	Eh
Virial Ratio	2.00646803

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.66753	0.56350	-0.10403
y	-1.76010	0.35209	-1.40801
z	-0.84361	0.09546	-0.74815
μ [Debye]			4.06135

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04597565	Eh
Dispersion correction	-0.01035827	Eh
Final Single Point Energy	-686.97809297	Eh
CPCM Dielectric	-0.13927096	Eh
Nuclear Repulsion	610.47622456	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF68_orca
O	-1.456607	0.008702	1.526534
H	-2.046123	0.295978	0.785062
H	-2.035558	-0.375587	2.193202
H	1.165080	1.929353	1.135162
H	-0.067253	-2.581005	0.091576
H	0.328417	-4.716181	0.536761
O	-2.878077	0.714836	-0.641881
H	-2.832106	1.674600	-0.699937
O	1.853751	1.825585	0.373246
H	2.181152	0.844787	0.384008
H	-2.213794	0.398807	-1.285028
H	1.361230	1.973161	-0.521700
O	0.153389	-1.626111	-0.002338
H	-0.412755	-1.147998	0.639623
O	0.156244	2.025549	2.238062
H	-0.494423	1.308515	2.040987
O	-0.480368	-4.252755	0.295852
H	-0.706699	-4.603888	-0.571426
O	2.581909	-0.593922	0.374939
H	2.875794	-0.822073	1.263921
H	1.722049	-1.070137	0.255085
O	-0.699912	-0.173059	-2.113748
H	-0.685752	-0.640846	-2.955004
H	-0.355669	-0.801591	-1.436922
O	0.632542	2.147830	-1.818379
H	1.289704	2.219626	-2.519777
H	0.159807	1.298293	-1.991566
H	-0.329559	2.850275	2.126537

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	0.989867
O1	H3	0.962969
H4	O9	1.032256
H5	O13	0.984543
H6	O17	0.962774
O7	H8	0.962617
O7	H11	0.977131
O9	H12	1.032126
O9	H10	1.034056
O13	H14	0.980421
O15	H28	0.963647
O15	H16	0.988101
O17	H18	0.962648
O19	H21	0.990204
O19	H20	0.963696
O22	H23	0.962672
O22	H24	0.985723
O25	H27	0.987515
O25	H26	0.963834

Solvation input


CPCM Dielectric	-0.13927085Eh
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	-687.04593994	Eh
Nuclear Repulsion	610.47622456	Eh
Electronic Energy	-1297.52216450	Eh
One Electron Energy	-2149.23891174	Eh
Two Electron Energy	851.71674724	Eh
Potential Energy	-1369.67435034	Eh
Kinetic Energy	682.62841040	Eh
Virial Ratio	2.00647135

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.66753	0.56344	-0.10410
y	-1.76010	0.35197	-1.40813
z	-0.84361	0.09540	-0.74822
μ [Debye]			4.06171

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04593994	Eh
Dispersion correction	-0.01035827	Eh
Final Single Point Energy	-686.97805726	Eh
CPCM Dielectric	-0.13927085	Eh
Nuclear Repulsion	610.47622456	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/basicity/water CONF68_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497448
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