/9H2O/9Agua-solo/basicity/water CONF100

Title:	/9H2O/9Agua-solo/basicity/water CONF100_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497317
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF100_orca
O	-0.904195	-1.568963	-1.041447
H	-1.197223	-0.685948	-0.764271
H	-1.664187	-1.961364	-1.483980
H	1.782143	0.395988	0.468735
H	0.529313	1.086506	-2.736224
H	-1.260325	-3.449348	3.645256
O	-2.318666	3.258661	0.935843
H	-2.881888	3.619690	0.242583
O	1.003763	0.412117	1.135565
H	0.188715	0.800111	0.619387
H	-2.932075	2.860519	1.567125
H	0.776608	-0.580611	1.335308
O	0.142930	1.967720	-2.565305
H	0.898544	2.516105	-2.331531
O	2.853440	0.284067	-0.621182
H	2.337079	-0.083965	-1.374180
O	-1.221689	-2.488226	3.582078
H	-0.717195	-2.220625	4.356268
O	-0.955142	1.238046	-0.206329
H	-0.589709	1.584470	-1.057342
H	-1.469570	1.972922	0.208464
O	1.182750	-0.599400	-2.573372
H	0.453414	-1.064472	-2.111543
H	1.449320	-1.166661	-3.304104
O	0.400705	-2.013587	1.456238
H	-0.143599	-2.116392	0.656129
H	-0.205300	-2.164996	2.219860
H	3.453305	-0.423098	-0.357500

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	0.970777
O1	H3	0.963017
H4	O9	1.025084
H5	O13	0.977263
H6	O17	0.963971
O7	H8	0.963416
O7	H11	0.966077
O9	H10	1.039847
O9	H12	1.037789
O13	H14	0.962460
O15	H16	0.984420
O15	H28	0.964079
O17	H18	0.962026
O19	H20	0.988825
O19	H21	0.988298
O22	H24	0.962712
O22	H23	0.980566
O25	H27	0.986552
O25	H26	0.973144

Solvation input


CPCM Dielectric	-0.13888419Eh
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	-687.03771327	Eh
Nuclear Repulsion	595.22890121	Eh
Electronic Energy	-1282.26661448	Eh
One Electron Energy	-2119.43488907	Eh
Two Electron Energy	837.16827459	Eh
Potential Energy	-1369.64290374	Eh
Kinetic Energy	682.60519047	Eh
Virial Ratio	2.00649354

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.30771	0.10032	-1.20739
y	-1.75083	-0.05740	-1.80823
z	-0.34502	0.41739	0.07238
μ [Debye]			5.52964

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.03771327	Eh
Dispersion correction	-0.01009152	Eh
Final Single Point Energy	-686.97182669	Eh
CPCM Dielectric	-0.13888419	Eh
Nuclear Repulsion	595.22890121	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF100_orca
O	-0.903359	-1.567755	-1.041548
H	-1.196993	-0.685361	-0.762986
H	-1.663139	-1.961298	-1.483229
H	1.786109	0.384758	0.472924
H	0.531555	1.087753	-2.736488
H	-1.260984	-3.443824	3.643674
O	-2.317973	3.256122	0.936503
H	-2.883548	3.621359	0.248043
O	1.004953	0.411920	1.136369
H	0.196105	0.804608	0.612953
H	-2.931388	2.860119	1.564681
H	0.766161	-0.577673	1.338790
O	0.142729	1.967618	-2.565501
H	0.896370	2.517022	-2.327041
O	2.853177	0.284154	-0.619441
H	2.339023	-0.074683	-1.378183
O	-1.222152	-2.483725	3.578644
H	-0.718746	-2.215756	4.354463
O	-0.954418	1.233185	-0.205543
H	-0.595845	1.579477	-1.059089
H	-1.469343	1.966731	0.210003
O	1.183201	-0.600175	-2.571540
H	0.453455	-1.064324	-2.109990
H	1.448474	-1.167142	-3.302735
O	0.402164	-2.012592	1.456754
H	-0.139129	-2.117965	0.655119
H	-0.205835	-2.166525	2.217129
H	3.450640	-0.426800	-0.362219

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	0.970792
O1	H3	0.962925
H4	O9	1.025233
H5	O13	0.977028
H6	O17	0.963082
O7	H8	0.962938
O7	H11	0.963174
O9	H10	1.040386
O9	H12	1.037926
O13	H14	0.962644
O15	H16	0.984280
O15	H28	0.963629
O17	H18	0.962871
O19	H20	0.988450
O19	H21	0.987885
O22	H24	0.962532
O22	H23	0.980302
O25	H27	0.985661
O25	H26	0.972996

Solvation input


CPCM Dielectric	-0.13881378Eh
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	-687.03785106	Eh
Nuclear Repulsion	595.45543159	Eh
Electronic Energy	-1282.49328264	Eh
One Electron Energy	-2119.88455215	Eh
Two Electron Energy	837.39126951	Eh
Potential Energy	-1369.66206564	Eh
Kinetic Energy	682.62421458	Eh
Virial Ratio	2.00646569

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.31910	0.09938	-1.21972
y	-1.74653	-0.05737	-1.80391
z	-0.35174	0.41778	0.06604
μ [Debye]			5.53748

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.03785106	Eh
Dispersion correction	-0.0100973	Eh
Final Single Point Energy	-686.97195525	Eh
CPCM Dielectric	-0.13881378	Eh
Nuclear Repulsion	595.45543159	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF100_orca
O	-0.902095	-1.566294	-1.042334
H	-1.195496	-0.684219	-0.762086
H	-1.661785	-1.960360	-1.483452
H	1.782604	0.393774	0.465416
H	0.531046	1.089518	-2.737280
H	-1.262761	-3.435199	3.639830
O	-2.317023	3.252626	0.938317
H	-2.885778	3.621192	0.254692
O	1.007127	0.409622	1.136412
H	0.188804	0.793858	0.619984
H	-2.930761	2.857670	1.563510
H	0.780332	-0.583685	1.335211
O	0.141469	1.968735	-2.566117
H	0.894290	2.518073	-2.324381
O	2.853182	0.283750	-0.619582
H	2.338872	-0.075457	-1.377510
O	-1.225065	-2.475759	3.573911
H	-0.721876	-2.207993	4.350772
O	-0.953211	1.226858	-0.205641
H	-0.590704	1.576567	-1.055446
H	-1.469014	1.959357	0.209444
O	1.183546	-0.600041	-2.570658
H	0.453731	-1.063443	-2.108679
H	1.447664	-1.167075	-3.301990
O	0.402701	-2.013662	1.456335
H	-0.139736	-2.118599	0.655636
H	-0.205716	-2.161389	2.216726
H	3.446907	-0.429227	-0.360522

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	0.970917
O1	H3	0.962809
H4	O9	1.025598
H5	O13	0.976775
H6	O17	0.962440
O7	H8	0.962635
O7	H11	0.961005
O9	H10	1.041147
O9	H12	1.038083
O13	H14	0.962781
O15	H16	0.983870
O15	H28	0.963306
O17	H18	0.963541
O19	H20	0.987864
O19	H21	0.987372
O22	H24	0.962358
O22	H23	0.980202
O25	H27	0.984982
O25	H26	0.972815

Solvation input


CPCM Dielectric	-0.13895047Eh
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	-687.03790321	Eh
Nuclear Repulsion	595.72706489	Eh
Electronic Energy	-1282.76496810	Eh
One Electron Energy	-2120.40137663	Eh
Two Electron Energy	837.63640853	Eh
Potential Energy	-1369.67173364	Eh
Kinetic Energy	682.63383042	Eh
Virial Ratio	2.00645159

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.32505	0.09934	-1.22571
y	-1.73905	-0.05733	-1.79638
z	-0.34131	0.41840	0.07709
μ [Debye]			5.53115

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.03790321	Eh
Dispersion correction	-0.01010744	Eh
Final Single Point Energy	-686.97196029	Eh
CPCM Dielectric	-0.13895047	Eh
Nuclear Repulsion	595.72706489	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF100_orca
O	-0.901759	-1.566353	-1.042446
H	-1.194624	-0.684041	-0.762096
H	-1.661531	-1.959929	-1.483876
H	1.785180	0.390253	0.467600
H	0.529995	1.090152	-2.737310
H	-1.264594	-3.432483	3.639308
O	-2.316800	3.251566	0.939456
H	-2.885389	3.619703	0.255185
O	1.007996	0.409662	1.136798
H	0.192210	0.795729	0.617686
H	-2.931198	2.855909	1.565376
H	0.777485	-0.582774	1.336325
O	0.140904	1.969481	-2.565493
H	0.893974	2.518265	-2.323602
O	2.852837	0.283825	-0.620098
H	2.337464	-0.077344	-1.376446
O	-1.226386	-2.472724	3.572880
H	-0.723028	-2.204860	4.349224
O	-0.953048	1.225127	-0.205011
H	-0.592953	1.574308	-1.056156
H	-1.469010	1.957529	0.209992
O	1.183367	-0.599475	-2.571260
H	0.453703	-1.062952	-2.108755
H	1.447754	-1.166928	-3.302236
O	0.403735	-2.013631	1.456025
H	-0.138087	-2.118725	0.654892
H	-0.205372	-2.162050	2.216215
H	3.448422	-0.428061	-0.361661

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	0.971000
O1	H3	0.962817
H4	O9	1.025777
H5	O13	0.976797
H6	O17	0.962814
O7	H8	0.962832
O7	H11	0.962188
O9	H10	1.041168
O9	H12	1.038208
O13	H14	0.962699
O15	H16	0.983928
O15	H28	0.963480
O17	H18	0.963240
O19	H20	0.987949
O19	H21	0.987348
O22	H24	0.962408
O22	H23	0.980373
O25	H27	0.985357
O25	H26	0.972846

Solvation input


CPCM Dielectric	-0.13899221Eh
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	-687.03793438	Eh
Nuclear Repulsion	595.75866217	Eh
Electronic Energy	-1282.79659655	Eh
One Electron Energy	-2120.46371176	Eh
Two Electron Energy	837.66711521	Eh
Potential Energy	-1369.66490823	Eh
Kinetic Energy	682.62697385	Eh
Virial Ratio	2.00646174

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.32561	0.09909	-1.22652
y	-1.74330	-0.05780	-1.80110
z	-0.34184	0.41844	0.07660
μ [Debye]			5.54216

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.03793438	Eh
Dispersion correction	-0.0101087	Eh
Final Single Point Energy	-686.97197624	Eh
CPCM Dielectric	-0.13899221	Eh
Nuclear Repulsion	595.75866217	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF100_orca
O	-0.901759	-1.566353	-1.042446
H	-1.194624	-0.684041	-0.762096
H	-1.661531	-1.959929	-1.483876
H	1.785180	0.390253	0.467600
H	0.529995	1.090152	-2.737310
H	-1.264594	-3.432483	3.639308
O	-2.316800	3.251566	0.939456
H	-2.885389	3.619703	0.255185
O	1.007996	0.409662	1.136798
H	0.192210	0.795729	0.617686
H	-2.931198	2.855909	1.565376
H	0.777485	-0.582774	1.336325
O	0.140904	1.969481	-2.565493
H	0.893974	2.518265	-2.323602
O	2.852837	0.283825	-0.620098
H	2.337464	-0.077344	-1.376446
O	-1.226386	-2.472724	3.572880
H	-0.723028	-2.204860	4.349224
O	-0.953048	1.225127	-0.205011
H	-0.592953	1.574308	-1.056156
H	-1.469010	1.957529	0.209992
O	1.183367	-0.599475	-2.571260
H	0.453703	-1.062952	-2.108755
H	1.447754	-1.166928	-3.302236
O	0.403735	-2.013631	1.456025
H	-0.138087	-2.118725	0.654892
H	-0.205372	-2.162050	2.216215
H	3.448422	-0.428061	-0.361661

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	0.971000
O1	H3	0.962817
H4	O9	1.025777
H5	O13	0.976797
H6	O17	0.962814
O7	H8	0.962832
O7	H11	0.962188
O9	H10	1.041168
O9	H12	1.038208
O13	H14	0.962699
O15	H16	0.983928
O15	H28	0.963480
O17	H18	0.963240
O19	H20	0.987949
O19	H21	0.987348
O22	H24	0.962408
O22	H23	0.980373
O25	H27	0.985357
O25	H26	0.972846

Solvation input


CPCM Dielectric	-0.13899220Eh
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	-687.03795717	Eh
Nuclear Repulsion	595.75866217	Eh
Electronic Energy	-1282.79661934	Eh
One Electron Energy	-2120.46505863	Eh
Two Electron Energy	837.66843929	Eh
Potential Energy	-1369.66645444	Eh
Kinetic Energy	682.62849727	Eh
Virial Ratio	2.00645953

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.32561	0.09912	-1.22649
y	-1.74330	-0.05778	-1.80107
z	-0.34184	0.41834	0.07650
μ [Debye]			5.54205

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.03795717	Eh
Dispersion correction	-0.0101087	Eh
Final Single Point Energy	-686.97199903	Eh
CPCM Dielectric	-0.1389922	Eh
Nuclear Repulsion	595.75866217	Eh

Report data

This HTML file

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

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