/9H2O/9Agua-solo/basicity/water CONF148

Title:	/9H2O/9Agua-solo/basicity/water CONF148_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497370
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 CONF148_orca
O	0.417024	-2.436738	-0.397325
H	1.072815	-1.817632	-0.767768
H	0.283424	-2.134633	0.512740
H	0.750992	1.322537	0.792169
H	1.973204	-0.232671	-2.269419
H	-3.133144	-2.768728	1.444045
O	2.608216	3.856608	-0.595218
H	1.975883	4.433908	-0.156022
O	-0.279554	1.222894	1.017264
H	-0.417064	0.322723	1.476947
H	3.460592	4.120972	-0.233252
H	-0.795880	1.183644	0.130373
O	2.258959	-0.571614	-1.413736
H	3.141210	-0.926715	-1.569647
O	2.126567	1.412096	0.477701
H	2.262461	0.742417	-0.225766
O	-3.053932	-1.831853	1.235971
H	-2.806606	-1.809229	0.289074
O	-0.626344	-1.083736	2.066618
H	-0.550866	-1.106535	3.026781
H	-1.553403	-1.364795	1.852182
O	-1.953222	-1.585686	-1.279233
H	-1.064761	-1.956619	-1.041004
H	-2.228059	-2.029748	-2.088174
O	-1.553650	1.070273	-1.180280
H	-2.421955	1.463948	-1.039522
H	-1.727177	0.105315	-1.297762
H	2.308869	2.289030	0.064844

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	0.974978
O1	H3	0.968160
H4	O9	1.059538
H5	O13	0.963707
H6	O17	0.962966
O7	H11	0.963043
O7	H8	0.962296
O9	H12	1.026990
O9	H10	1.020061
O13	H14	0.963728
O15	H16	0.980716
O15	H28	0.986255
O17	H18	0.978926
O19	H20	0.963395
O19	H21	0.992177
O22	H23	0.991820
O22	H24	0.962867
O25	H27	0.987450
O25	H26	0.963715

Solvation input


CPCM Dielectric	-0.13900851Eh
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	-687.04074168	Eh
Nuclear Repulsion	601.25256723	Eh
Electronic Energy	-1288.29330890	Eh
One Electron Energy	-2131.43007708	Eh
Two Electron Energy	843.13676818	Eh
Potential Energy	-1369.67538622	Eh
Kinetic Energy	682.63464454	Eh
Virial Ratio	2.00645455

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.53655	0.31398	0.85053
y	-0.22592	0.57189	0.34597
z	-0.79010	0.03748	-0.75262
μ [Debye]			3.01772

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04074168	Eh
Dispersion correction	-0.01018433	Eh
Final Single Point Energy	-686.97514134	Eh
CPCM Dielectric	-0.13900851	Eh
Nuclear Repulsion	601.25256723	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF148_orca
O	0.418627	-2.434977	-0.397281
H	1.073914	-1.814749	-0.767268
H	0.284981	-2.133152	0.512335
H	0.748979	1.320953	0.792932
H	1.973443	-0.233415	-2.270564
H	-3.129748	-2.772899	1.440445
O	2.607679	3.849408	-0.593267
H	1.976586	4.436752	-0.163454
O	-0.281546	1.221683	1.018011
H	-0.419754	0.321175	1.476620
H	3.460611	4.122684	-0.239592
H	-0.797802	1.184245	0.131067
O	2.259271	-0.570580	-1.414076
H	3.140259	-0.929024	-1.570017
O	2.125552	1.409558	0.481292
H	2.260632	0.743343	-0.225424
O	-3.053702	-1.835055	1.237965
H	-2.808727	-1.806320	0.290693
O	-0.626227	-1.085355	2.067033
H	-0.550479	-1.106534	3.027248
H	-1.552918	-1.367892	1.853282
O	-1.952789	-1.584010	-1.278052
H	-1.064634	-1.955202	-1.039474
H	-2.226679	-2.027205	-2.087516
O	-1.552301	1.072413	-1.180851
H	-2.420066	1.468220	-1.043431
H	-1.727775	0.107909	-1.297973
H	2.309271	2.287617	0.071799

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	0.975179
O1	H3	0.967657
H4	O9	1.059480
H5	O13	0.963820
H6	O17	0.962462
O7	H11	0.962943
O7	H8	0.963323
O9	H12	1.026933
O9	H10	1.019970
O13	H14	0.963815
O15	H16	0.980580
O15	H28	0.986116
O17	H18	0.978858
O19	H20	0.963431
O19	H21	0.992105
O22	H23	0.991727
O22	H24	0.962637
O25	H27	0.987308
O25	H26	0.963620

Solvation input


CPCM Dielectric	-0.13889727Eh
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	-687.04078222	Eh
Nuclear Repulsion	601.33609260	Eh
Electronic Energy	-1288.37687482	Eh
One Electron Energy	-2131.60825349	Eh
Two Electron Energy	843.23137868	Eh
Potential Energy	-1369.67840486	Eh
Kinetic Energy	682.63762265	Eh
Virial Ratio	2.00645022

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.53532	0.31301	0.84832
y	-0.20222	0.57513	0.37291
z	-0.81337	0.03594	-0.77743
μ [Debye]			3.07454

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04078222	Eh
Dispersion correction	-0.01018507	Eh
Final Single Point Energy	-686.97517778	Eh
CPCM Dielectric	-0.13889727	Eh
Nuclear Repulsion	601.3360926	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF148_orca
O	0.419593	-2.433153	-0.397302
H	1.075064	-1.812901	-0.767219
H	0.286597	-2.131565	0.512447
H	0.747779	1.320059	0.796188
H	1.973110	-0.233037	-2.270908
H	-3.128550	-2.775350	1.441703
O	2.608754	3.847334	-0.596930
H	1.977371	4.433779	-0.166360
O	-0.283259	1.220750	1.018648
H	-0.421998	0.319979	1.476535
H	3.460902	4.119976	-0.241090
H	-0.797509	1.184428	0.130387
O	2.259029	-0.569787	-1.414278
H	3.139605	-0.929197	-1.570376
O	2.124304	1.410607	0.483001
H	2.261289	0.742052	-0.221119
O	-3.054034	-1.837630	1.238152
H	-2.807267	-1.810245	0.291507
O	-0.627051	-1.086528	2.067593
H	-0.551152	-1.106956	3.027816
H	-1.553652	-1.369468	1.854105
O	-1.952417	-1.581331	-1.277550
H	-1.063994	-1.951959	-1.039387
H	-2.226013	-2.024490	-2.087109
O	-1.551751	1.075403	-1.181629
H	-2.419922	1.470458	-1.044758
H	-1.726145	0.110856	-1.299461
H	2.306009	2.287596	0.069816

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	0.975291
O1	H3	0.967619
H4	O9	1.059429
H5	O13	0.963828
H6	O17	0.962447
O7	H11	0.962867
O7	H8	0.963303
O9	H12	1.027025
O9	H10	1.019950
O13	H14	0.963824
O15	H16	0.980569
O15	H28	0.986331
O17	H18	0.978663
O19	H20	0.963435
O19	H21	0.992079
O22	H23	0.991656
O22	H24	0.962616
O25	H27	0.987243
O25	H26	0.963599

Solvation input


CPCM Dielectric	-0.13896668Eh
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	-687.04077330	Eh
Nuclear Repulsion	601.33467396	Eh
Electronic Energy	-1288.37544726	Eh
One Electron Energy	-2131.60017958	Eh
Two Electron Energy	843.22473231	Eh
Potential Energy	-1369.67766662	Eh
Kinetic Energy	682.63689331	Eh
Virial Ratio	2.00645128

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.53894	0.31228	0.85122
y	-0.20878	0.57567	0.36689
z	-0.81067	0.03628	-0.77439
μ [Debye]			3.07006

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.0407733	Eh
Dispersion correction	-0.01018535	Eh
Final Single Point Energy	-686.97517071	Eh
CPCM Dielectric	-0.13896668	Eh
Nuclear Repulsion	601.33467396	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF148_orca
O	0.421512	-2.429987	-0.397090
H	1.076856	-1.809575	-0.767309
H	0.289055	-2.128350	0.512899
H	0.744123	1.319936	0.796803
H	1.972989	-0.232823	-2.271618
H	-3.125381	-2.782574	1.440727
O	2.609220	3.841750	-0.602058
H	1.978420	4.428819	-0.172406
O	-0.286403	1.219625	1.020124
H	-0.423048	0.318216	1.477431
H	3.461449	4.116395	-0.247745
H	-0.801422	1.184762	0.132029
O	2.258726	-0.569188	-1.414818
H	3.139329	-0.928588	-1.570525
O	2.121922	1.409644	0.486914
H	2.259264	0.741823	-0.217648
O	-3.053619	-1.843920	1.239379
H	-2.807087	-1.814148	0.292902
O	-0.628459	-1.088053	2.069406
H	-0.552730	-1.107955	3.029628
H	-1.554757	-1.371738	1.855738
O	-1.951493	-1.576685	-1.276444
H	-1.062967	-1.946959	-1.038547
H	-2.224552	-2.019742	-2.086330
O	-1.549993	1.080283	-1.183207
H	-2.418221	1.476276	-1.049168
H	-1.724668	0.115874	-1.301116
H	2.306716	2.286808	0.074315

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	0.975422
O1	H3	0.967786
H4	O9	1.059206
H5	O13	0.963791
H6	O17	0.962685
O7	H11	0.962944
O7	H8	0.962891
O9	H12	1.027216
O9	H10	1.019970
O13	H14	0.963781
O15	H16	0.980436
O15	H28	0.986815
O17	H18	0.978511
O19	H20	0.963409
O19	H21	0.992048
O22	H23	0.991552
O22	H24	0.962692
O25	H27	0.987167
O25	H26	0.963637

Solvation input


CPCM Dielectric	-0.13900898Eh
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	-687.04076564	Eh
Nuclear Repulsion	601.34739735	Eh
Electronic Energy	-1288.38816299	Eh
One Electron Energy	-2131.62687883	Eh
Two Electron Energy	843.23871583	Eh
Potential Energy	-1369.67673246	Eh
Kinetic Energy	682.63596681	Eh
Virial Ratio	2.00645263

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.54352	0.31047	0.85400
y	-0.20293	0.57797	0.37505
z	-0.81723	0.03598	-0.78126
μ [Debye]			3.09257

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04076564	Eh
Dispersion correction	-0.01018503	Eh
Final Single Point Energy	-686.975171	Eh
CPCM Dielectric	-0.13900898	Eh
Nuclear Repulsion	601.34739735	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF148_orca
O	0.421512	-2.429987	-0.397090
H	1.076856	-1.809575	-0.767309
H	0.289055	-2.128350	0.512899
H	0.744123	1.319936	0.796803
H	1.972989	-0.232823	-2.271618
H	-3.125381	-2.782574	1.440727
O	2.609220	3.841750	-0.602058
H	1.978420	4.428819	-0.172406
O	-0.286403	1.219625	1.020124
H	-0.423048	0.318216	1.477431
H	3.461449	4.116395	-0.247745
H	-0.801422	1.184762	0.132029
O	2.258726	-0.569188	-1.414818
H	3.139329	-0.928588	-1.570525
O	2.121922	1.409644	0.486914
H	2.259264	0.741823	-0.217648
O	-3.053619	-1.843920	1.239379
H	-2.807087	-1.814148	0.292902
O	-0.628459	-1.088053	2.069406
H	-0.552730	-1.107955	3.029628
H	-1.554757	-1.371738	1.855738
O	-1.951493	-1.576685	-1.276444
H	-1.062967	-1.946959	-1.038547
H	-2.224552	-2.019742	-2.086330
O	-1.549993	1.080283	-1.183207
H	-2.418221	1.476276	-1.049168
H	-1.724668	0.115874	-1.301116
H	2.306716	2.286808	0.074315

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	0.975422
O1	H3	0.967786
H4	O9	1.059206
H5	O13	0.963791
H6	O17	0.962685
O7	H11	0.962944
O7	H8	0.962891
O9	H12	1.027216
O9	H10	1.019970
O13	H14	0.963781
O15	H16	0.980436
O15	H28	0.986815
O17	H18	0.978511
O19	H20	0.963409
O19	H21	0.992048
O22	H23	0.991552
O22	H24	0.962692
O25	H27	0.987167
O25	H26	0.963637

Solvation input


CPCM Dielectric	-0.13900599Eh
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	-687.04079279	Eh
Nuclear Repulsion	601.34739735	Eh
Electronic Energy	-1288.38819014	Eh
One Electron Energy	-2131.62719174	Eh
Two Electron Energy	843.23900160	Eh
Potential Energy	-1369.67727701	Eh
Kinetic Energy	682.63648421	Eh
Virial Ratio	2.00645191

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.54352	0.31006	0.85358
y	-0.20293	0.57871	0.37578
z	-0.81723	0.03607	-0.78116
μ [Debye]			3.09226

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04079279	Eh
Dispersion correction	-0.01018503	Eh
Final Single Point Energy	-686.97519815	Eh
CPCM Dielectric	-0.13900599	Eh
Nuclear Repulsion	601.34739735	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