pretilachlor_CONF683_octanol

Title:	pretilachlor_CONF683_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366315
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H26ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
pretilachlor_CONF683_octanol
Cl	-2.665995	-1.753604	2.551411
O	2.353604	-0.017158	-1.218659
O	-0.291590	-3.371013	1.063468
N	0.130114	-1.243015	0.456054
C	-0.342862	0.062483	0.124243
C	-0.679933	0.340876	-1.206467
C	-0.444738	1.034149	1.126955
C	1.566698	-1.549129	0.451228
C	-0.596907	-0.688667	-2.302147
C	-0.079973	0.763010	2.565082
C	2.461432	-0.375930	0.135093
C	-1.131887	1.618237	-1.518943
C	-0.914124	2.297260	0.771301
C	-0.700429	-2.253728	0.785911
C	-1.252344	2.589607	-0.538119
C	-1.969329	-1.116054	-2.816303
C	0.923899	1.759005	3.137993
C	2.865564	1.267122	-1.491996
C	-2.189842	-1.969581	0.834946
C	2.697455	1.582222	-2.963655
C	3.222682	2.970644	-3.295537
H	1.853651	-1.920947	1.437669
H	1.763877	-2.355048	-0.260584
H	-0.046540	-1.568986	-1.972490
H	-0.025931	-0.267696	-3.133673
H	-0.990060	0.791494	3.169524
H	0.316972	-0.245521	2.675419
H	2.235396	0.472783	0.792048
H	3.489671	-0.681807	0.373139
H	-1.390825	1.854352	-2.544673
H	-1.019006	3.061951	1.531583
H	-1.610358	3.578483	-0.795738
H	-2.529414	-0.270800	-3.218810
H	-2.574995	-1.568456	-2.029925
H	-1.865400	-1.851323	-3.615385
H	1.844292	1.784595	2.552920
H	1.189033	1.483295	4.159329
H	0.525215	2.773157	3.170551
H	2.344052	2.023385	-0.886681
H	3.929460	1.324520	-1.217508
H	-2.723974	-2.838874	0.458579
H	-2.511070	-1.086890	0.293036
H	3.223591	0.833153	-3.561471
H	1.638630	1.515815	-3.230800
H	2.689410	3.743267	-2.738349
H	3.105013	3.193255	-4.356339
H	4.283953	3.065830	-3.057690

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.794330
O2	C11	1.404631
O2	C18	1.409323
O3	C14	1.221684
N4	C8	1.468844
N4	C14	1.349129
N4	C5	1.427631
C5	C7	1.399980
C5	C6	1.400681
C6	C12	1.390523
C6	C9	1.505778
C7	C13	1.393651
C7	C10	1.508237
C8	H22	1.092546
C8	C11	1.508935
C8	H23	1.093189
C9	H25	1.093008
C9	H24	1.089284
C9	C16	1.526617
C10	H26	1.092895
C10	H27	1.089438
C10	C17	1.525776
C11	H29	1.098864
C11	H28	1.096812
C12	C15	1.385671
C12	H30	1.083938
C13	H31	1.083412
C13	C15	1.383633
C14	C19	1.517068
C15	H32	1.082782
C16	H33	1.090945
C16	H35	1.090850
C16	H34	1.090820
C17	H37	1.090614
C17	H38	1.090190
C17	H36	1.090912
C18	H40	1.100233
C18	H39	1.100143
C18	C20	1.514374
C19	H42	1.084434
C19	H41	1.087483
C20	H44	1.094023
C20	C21	1.521093
C20	H43	1.093301
C21	H45	1.091689
C21	H46	1.090276
C21	H47	1.091754

Solvation input


CPCM Dielectric	-0.02740701Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1328.99540251	Eh
Nuclear Repulsion	2006.80441322	Eh
Electronic Energy	-3335.79981573	Eh
One Electron Energy	-5804.79795643	Eh
Two Electron Energy	2468.99814069	Eh
Potential Energy	-2653.24079661	Eh
Kinetic Energy	1324.24539410	Eh
Virial Ratio	2.00358695
Dispersion correction	-0.029170901	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.78017	-19.18164	0.59853
y	19.33773	-17.01217	2.32556
z	-18.71886	17.70206	-1.01680
μ [Debye]			6.62836

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99540251	Eh
Final Single Point Energy	-1329.02457341
CPCM Dielectric	-0.02740701	Eh
Nuclear Repulsion	2006.80441322	Eh
Dispersion correction	-0.029170901	Eh

Report data

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