/9H2O/9Agua-solo/basicity/water CONF84

Title:	/9H2O/9Agua-solo/basicity/water CONF84_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497507
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 CONF84_orca
O	-2.791221	0.951965	-0.147502
H	-2.577180	0.014469	-0.316586
H	-2.822958	1.014439	0.822122
H	1.622444	-0.000589	0.319476
H	4.754382	-0.045306	-2.497230
H	-2.271882	1.630953	3.185907
O	-1.770930	-1.635045	-0.434769
H	-1.073259	-1.530955	-1.129294
O	1.024271	0.565054	0.915448
H	0.344986	-0.086296	1.382673
H	-2.232745	-2.456146	-0.630315
H	0.466722	1.171276	0.286985
O	4.441144	0.469876	-1.747121
H	5.159058	0.418607	-1.103897
O	2.420458	-0.877830	-0.679057
H	2.790629	-1.657187	-0.250170
O	-2.594392	0.856749	2.711806
H	-3.346598	0.538685	3.223028
O	-0.652933	-0.971603	1.948490
H	-1.328792	-0.372880	2.327715
H	-1.076764	-1.338355	1.138250
O	0.140349	-1.146644	-2.258156
H	-0.043480	-0.218290	-2.416045
H	0.972666	-1.137683	-1.750953
O	-0.376835	1.957892	-0.648948
H	-0.368612	2.888598	-0.395679
H	-1.305324	1.639917	-0.485183
H	3.187022	-0.390443	-1.082536

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	H3	0.972153
O1	H2	0.976372
H4	O9	1.016339
H5	O13	0.962390
H6	O17	0.963419
O7	H8	0.989921
O7	H11	0.962142
O9	H10	1.050706
O9	H12	1.036017
O13	H14	0.965280
O15	H28	0.993963
O15	H16	0.963519
O17	H18	0.963497
O19	H21	0.985205
O19	H20	0.979319
O22	H24	0.974724
O22	H23	0.959460
O25	H26	0.964586
O25	H27	0.994997

Solvation input


CPCM Dielectric	-0.14287269Eh
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	-687.04277017	Eh
Nuclear Repulsion	606.58184846	Eh
Electronic Energy	-1293.62461863	Eh
One Electron Energy	-2141.90408851	Eh
Two Electron Energy	848.27946989	Eh
Potential Energy	-1369.66761695	Eh
Kinetic Energy	682.62484679	Eh
Virial Ratio	2.00647196

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.98297	0.76282	1.74579
y	-0.22910	0.19355	-0.03554
z	1.11314	0.41588	1.52902
μ [Debye]			5.89946

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04277017	Eh
Dispersion correction	-0.01059435	Eh
Final Single Point Energy	-686.97554181	Eh
CPCM Dielectric	-0.14287269	Eh
Nuclear Repulsion	606.58184846	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF84_orca
O	-2.792602	0.953029	-0.148178
H	-2.577634	0.015765	-0.316679
H	-2.823467	1.013314	0.821760
H	1.619957	-0.006507	0.320925
H	4.758247	-0.046431	-2.496995
H	-2.271767	1.629568	3.185252
O	-1.771657	-1.633547	-0.433375
H	-1.074061	-1.528283	-1.126508
O	1.024739	0.565302	0.913817
H	0.342540	-0.079034	1.385709
H	-2.232880	-2.454765	-0.630569
H	0.469477	1.170916	0.282767
O	4.441423	0.466404	-1.745877
H	5.162088	0.423790	-1.107825
O	2.422170	-0.880113	-0.677210
H	2.790679	-1.660875	-0.249161
O	-2.594316	0.856063	2.710810
H	-3.344600	0.537958	3.224056
O	-0.650713	-0.971412	1.949430
H	-1.328540	-0.373684	2.327486
H	-1.073156	-1.338124	1.138731
O	0.138568	-1.149824	-2.257486
H	-0.047492	-0.221962	-2.434736
H	0.970987	-1.129202	-1.748384
O	-0.378026	1.960052	-0.647904
H	-0.373347	2.887556	-0.386657
H	-1.306141	1.638819	-0.488684
H	3.189750	-0.391545	-1.076054

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	H3	0.972300
O1	H2	0.976252
H4	O9	1.016253
H5	O13	0.963097
H6	O17	0.963038
O7	H8	0.989017
O7	H11	0.962295
O9	H10	1.050355
O9	H12	1.036006
O13	H14	0.963475
O15	H28	0.993456
O15	H16	0.963646
O17	H18	0.963088
O19	H21	0.984971
O19	H20	0.979620
O22	H24	0.975977
O22	H23	0.962790
O25	H26	0.963605
O25	H27	0.994957

Solvation input


CPCM Dielectric	-0.14281218Eh
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	-687.04280574	Eh
Nuclear Repulsion	606.49686661	Eh
Electronic Energy	-1293.53967235	Eh
One Electron Energy	-2141.74116725	Eh
Two Electron Energy	848.20149490	Eh
Potential Energy	-1369.66792026	Eh
Kinetic Energy	682.62511453	Eh
Virial Ratio	2.00647162

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.98380	0.76444	1.74824
y	-0.21762	0.19213	-0.02549
z	1.10327	0.41496	1.51823
μ [Debye]			5.88579

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04280574	Eh
Dispersion correction	-0.01058958	Eh
Final Single Point Energy	-686.97561364	Eh
CPCM Dielectric	-0.14281218	Eh
Nuclear Repulsion	606.49686661	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF84_orca
O	-2.795926	0.953570	-0.151013
H	-2.579765	0.016110	-0.316745
H	-2.825574	1.012726	0.819304
H	1.623322	0.001642	0.314955
H	4.765658	-0.048407	-2.495054
H	-2.271970	1.628049	3.183234
O	-1.771387	-1.631132	-0.429918
H	-1.076228	-1.522300	-1.123761
O	1.024568	0.564870	0.912222
H	0.348933	-0.087847	1.380180
H	-2.232306	-2.451976	-0.629915
H	0.463087	1.170582	0.286815
O	4.443007	0.460792	-1.743181
H	5.168244	0.431989	-1.111363
O	2.423388	-0.882960	-0.674281
H	2.788280	-1.665047	-0.245224
O	-2.595286	0.855692	2.707919
H	-3.341564	0.536079	3.225630
O	-0.649056	-0.970049	1.953950
H	-1.326130	-0.368888	2.328658
H	-1.072070	-1.337141	1.144076
O	0.136583	-1.154169	-2.258206
H	-0.050241	-0.229246	-2.464118
H	0.967221	-1.118458	-1.744516
O	-0.380497	1.961957	-0.645876
H	-0.378346	2.885617	-0.373464
H	-1.308010	1.638847	-0.488195
H	3.192296	-0.397704	-1.073653

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	H3	0.972571
O1	H2	0.976229
H4	O9	1.016100
H5	O13	0.963691
H6	O17	0.962805
O7	H8	0.988184
O7	H11	0.962408
O9	H10	1.049527
O9	H12	1.035993
O13	H14	0.962285
O15	H28	0.993071
O15	H16	0.963793
O17	H18	0.962864
O19	H21	0.984679
O19	H20	0.979913
O22	H24	0.977298
O22	H23	0.965808
O25	H26	0.962996
O25	H27	0.994758

Solvation input


CPCM Dielectric	-0.14280653Eh
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	-687.04277310	Eh
Nuclear Repulsion	606.35096928	Eh
Electronic Energy	-1293.39374238	Eh
One Electron Energy	-2141.46274224	Eh
Two Electron Energy	848.06899986	Eh
Potential Energy	-1369.66779382	Eh
Kinetic Energy	682.62502072	Eh
Virial Ratio	2.00647171

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.99460	0.76696	1.76156
y	-0.19864	0.19237	-0.00628
z	1.08374	0.41340	1.49714
μ [Debye]			5.87621

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.0427731	Eh
Dispersion correction	-0.01058178	Eh
Final Single Point Energy	-686.97562985	Eh
CPCM Dielectric	-0.14280653	Eh
Nuclear Repulsion	606.35096928	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF84_orca
O	-2.797085	0.953116	-0.151418
H	-2.580417	0.015642	-0.316975
H	-2.826836	1.012611	0.818849
H	1.621963	-0.002571	0.316920
H	4.766755	-0.049778	-2.494115
H	-2.271543	1.628155	3.182265
O	-1.770889	-1.630582	-0.429744
H	-1.076005	-1.521689	-1.124199
O	1.025118	0.565784	0.911303
H	0.347389	-0.082025	1.382976
H	-2.231991	-2.451277	-0.629655
H	0.465556	1.170418	0.283185
O	4.443810	0.460457	-1.743380
H	5.169148	0.433231	-1.110818
O	2.422859	-0.882779	-0.675269
H	2.786835	-1.665535	-0.246718
O	-2.594818	0.855292	2.707453
H	-3.340901	0.535549	3.225654
O	-0.648069	-0.969494	1.954265
H	-1.326010	-0.369781	2.329640
H	-1.071216	-1.337141	1.144672
O	0.136613	-1.153935	-2.259832
H	-0.048744	-0.229968	-2.464241
H	0.966660	-1.120268	-1.746010
O	-0.381892	1.962554	-0.645457
H	-0.379520	2.885845	-0.370660
H	-1.309042	1.639052	-0.486496
H	3.192507	-0.397692	-1.073737

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	H3	0.972545
O1	H2	0.976326
H4	O9	1.016141
H5	O13	0.963450
H6	O17	0.962949
O7	H8	0.988428
O7	H11	0.962351
O9	H10	1.049499
O9	H12	1.035965
O13	H14	0.962804
O15	H28	0.993199
O15	H16	0.963764
O17	H18	0.963020
O19	H21	0.984712
O19	H20	0.979881
O22	H24	0.976793
O22	H23	0.964290
O25	H26	0.963320
O25	H27	0.994751

Solvation input


CPCM Dielectric	-0.14281751Eh
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	-687.04277320	Eh
Nuclear Repulsion	606.31790328	Eh
Electronic Energy	-1293.36067647	Eh
One Electron Energy	-2141.39563894	Eh
Two Electron Energy	848.03496247	Eh
Potential Energy	-1369.66741870	Eh
Kinetic Energy	682.62464550	Eh
Virial Ratio	2.00647227

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.99395	0.76712	1.76107
y	-0.20339	0.19182	-0.01157
z	1.09324	0.41356	1.50680
μ [Debye]			5.89124

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.0427732	Eh
Dispersion correction	-0.01058022	Eh
Final Single Point Energy	-686.97564262	Eh
CPCM Dielectric	-0.14281751	Eh
Nuclear Repulsion	606.31790328	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF84_orca
O	-2.797085	0.953116	-0.151418
H	-2.580417	0.015642	-0.316975
H	-2.826836	1.012611	0.818849
H	1.621963	-0.002571	0.316920
H	4.766755	-0.049778	-2.494115
H	-2.271543	1.628155	3.182265
O	-1.770889	-1.630582	-0.429744
H	-1.076005	-1.521689	-1.124199
O	1.025118	0.565784	0.911303
H	0.347389	-0.082025	1.382976
H	-2.231991	-2.451277	-0.629655
H	0.465556	1.170418	0.283185
O	4.443810	0.460457	-1.743380
H	5.169148	0.433231	-1.110818
O	2.422859	-0.882779	-0.675269
H	2.786835	-1.665535	-0.246718
O	-2.594818	0.855292	2.707453
H	-3.340901	0.535549	3.225654
O	-0.648069	-0.969494	1.954265
H	-1.326010	-0.369781	2.329640
H	-1.071216	-1.337141	1.144672
O	0.136613	-1.153935	-2.259832
H	-0.048744	-0.229968	-2.464241
H	0.966660	-1.120268	-1.746010
O	-0.381892	1.962554	-0.645457
H	-0.379520	2.885845	-0.370660
H	-1.309042	1.639052	-0.486496
H	3.192507	-0.397692	-1.073737

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	H3	0.972545
O1	H2	0.976326
H4	O9	1.016141
H5	O13	0.963450
H6	O17	0.962949
O7	H8	0.988428
O7	H11	0.962351
O9	H10	1.049499
O9	H12	1.035965
O13	H14	0.962804
O15	H28	0.993199
O15	H16	0.963764
O17	H18	0.963020
O19	H21	0.984712
O19	H20	0.979881
O22	H24	0.976793
O22	H23	0.964290
O25	H26	0.963320
O25	H27	0.994751

Solvation input


CPCM Dielectric	-0.14281577Eh
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	-687.04278681	Eh
Nuclear Repulsion	606.31790328	Eh
Electronic Energy	-1293.36069009	Eh
One Electron Energy	-2141.39561715	Eh
Two Electron Energy	848.03492707	Eh
Potential Energy	-1369.66755673	Eh
Kinetic Energy	682.62476992	Eh
Virial Ratio	2.00647210

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.99395	0.76709	1.76104
y	-0.20339	0.19182	-0.01157
z	1.09324	0.41332	1.50657
μ [Debye]			5.89080

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04278681	Eh
Dispersion correction	-0.01058022	Eh
Final Single Point Energy	-686.97565623	Eh
CPCM Dielectric	-0.14281577	Eh
Nuclear Repulsion	606.31790328	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