Imiprothrin_RS_CONF39_octanol

Title:	Imiprothrin_RS_CONF39_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460777
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C17H22N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
Imiprothrin_RS_CONF39_octanol
O	0.471776	1.009876	-0.559213
O	1.968699	1.307896	1.080412
O	-1.599549	0.076039	1.946626
O	-2.477202	2.144625	-2.015339
N	-1.744611	1.307113	0.015081
N	-3.759127	0.758253	-0.695817
C	3.904966	-0.264089	-0.800184
C	3.248349	-1.291978	0.051772
C	2.389422	-0.260277	-0.688073
C	4.427019	-0.711085	-2.145851
C	4.736114	0.834986	-0.187448
C	3.369899	-1.310765	1.530457
C	1.637312	0.755982	0.060788
C	2.497133	-1.892862	2.356639
C	2.709852	-1.900262	3.839139
C	1.234673	-2.548580	1.890292
C	-0.451318	1.908511	0.034451
C	-2.198533	0.425997	0.960453
C	-2.664057	1.470339	-1.029196
C	-3.572956	0.000347	0.514199
C	-4.910558	0.609346	-1.547376
C	-4.922509	-0.667237	-2.259250
C	-4.949054	-1.722502	-2.832414
H	3.159392	-2.275223	-0.403056
H	1.864286	-0.637335	-1.557730
H	3.822707	-1.512979	-2.572336
H	4.433723	0.116014	-2.858714
H	5.451011	-1.080209	-2.056588
H	4.407416	1.144864	0.800571
H	5.772038	0.500863	-0.098280
H	4.733413	1.718193	-0.829181
H	4.247701	-0.836693	1.959475
H	3.629387	-1.389721	4.126346
H	1.878265	-1.412007	4.354908
H	2.755812	-2.921877	4.226429
H	1.158191	-2.617517	0.806301
H	1.145688	-3.559265	2.297303
H	0.361908	-1.995263	2.248179
H	-0.181270	2.146815	1.061143
H	-0.475930	2.827532	-0.548311
H	-3.592990	-1.079387	0.337516
H	-4.320174	0.238909	1.274997
H	-4.931684	1.434896	-2.259525
H	-5.815418	0.698457	-0.941902
H	-4.954580	-2.651679	-3.357527

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C17	1.418480
O1	C13	1.344373
O2	C13	1.205844
O3	C18	1.205732
O4	C19	1.209154
N5	C17	1.426416
N5	C19	1.400906
N5	C18	1.369722
N6	C21	1.439833
N6	C19	1.348105
N6	C20	1.439868
C7	C10	1.511014
C7	C11	1.508051
C7	C9	1.519690
C7	C8	1.487794
C8	C12	1.483791
C8	H24	1.086992
C8	C9	1.532819
C9	H25	1.083625
C9	C13	1.469437
C10	H27	1.091930
C10	H28	1.092145
C10	H26	1.090925
C11	H29	1.086392
C11	H30	1.092121
C11	H31	1.091734
C12	H32	1.085973
C12	C14	1.335340
C14	C16	1.497081
C14	C15	1.497702
C15	H33	1.090268
C15	H35	1.093528
C15	H34	1.093594
C16	H36	1.088870
C16	H38	1.093600
C16	H37	1.093188
C17	H39	1.088031
C17	H40	1.088493
C18	C20	1.506439
C20	H41	1.094278
C20	H42	1.092731
C21	H43	1.090475
C21	H44	1.092388
C21	C22	1.461702
C22	C23	1.201169
C23	H45	1.067307

Solvation input


CPCM Dielectric	-0.04184549Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1071.54465205	Eh
Nuclear Repulsion	1956.25253962	Eh
Electronic Energy	-3027.79719167	Eh
One Electron Energy	-5345.46602637	Eh
Two Electron Energy	2317.66883470	Eh
Potential Energy	-2138.41221708	Eh
Kinetic Energy	1066.86756503	Eh
Virial Ratio	2.00438394
Dispersion correction	-0.021590777	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.01727	-24.66610	-1.64883
y	-12.86635	11.75470	-1.11165
z	5.59324	-6.12218	-0.52894
μ [Debye]			5.23028

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54465205	Eh
Final Single Point Energy	-1071.56624283
CPCM Dielectric	-0.04184549	Eh
Nuclear Repulsion	1956.25253962	Eh
Dispersion correction	-0.021590777	Eh

Report data

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