Imiprothrin_RR_CONF224_octanol

Title:	Imiprothrin_RR_CONF224_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418609
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H22N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
Imiprothrin_RR_CONF224_octanol
O	0.390530	1.061129	0.705018
O	-0.705517	2.332668	-0.783551
O	1.543422	0.088994	-2.168347
O	3.746963	0.230725	1.814484
N	2.480494	0.468767	-0.110342
N	4.033714	-1.095802	-0.045359
C	-3.105394	1.532505	1.120311
C	-3.200030	0.835441	-0.203431
C	-1.903578	0.774073	0.577234
C	-3.773144	0.924463	2.329506
C	-3.111674	3.041108	1.140150
C	-3.979426	-0.404745	-0.400725
C	-0.715350	1.482289	0.070471
C	-4.925785	-0.604771	-1.323903
C	-5.628264	-1.925291	-1.430485
C	-5.372282	0.418953	-2.323057
C	1.656643	1.559680	0.304471
C	2.342481	-0.182211	-1.307756
C	3.468585	-0.117215	0.690307
C	3.372098	-1.282104	-1.311238
C	5.027715	-2.003582	0.467104
C	4.457588	-3.269127	0.928170
C	3.992729	-4.311551	1.301704
H	-3.166079	1.508203	-1.053787
H	-1.686286	-0.157418	1.089210
H	-3.317520	1.299855	3.247875
H	-4.831845	1.191485	2.353970
H	-3.706488	-0.162622	2.351412
H	-2.723530	3.486377	0.226402
H	-4.135431	3.399502	1.265362
H	-2.526862	3.426054	1.978414
H	-3.746873	-1.226787	0.270487
H	-5.251799	-2.654342	-0.712665
H	-6.703267	-1.813287	-1.264634
H	-5.515025	-2.350268	-2.431717
H	-6.461426	0.505176	-2.320295
H	-4.966403	1.413025	-2.147175
H	-5.092114	0.121404	-3.337334
H	1.567704	2.281214	-0.504972
H	2.120336	2.042902	1.161523
H	2.881171	-2.256890	-1.387711
H	4.054309	-1.172886	-2.157681
H	5.563432	-1.517753	1.283458
H	5.764674	-2.198534	-0.314775
H	3.581399	-5.235961	1.640832

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	1.418462
O1	C13	1.342757
O2	C13	1.205236
O3	C18	1.205265
O4	C19	1.209269
N5	C17	1.428598
N5	C19	1.400263
N5	C18	1.369898
N6	C21	1.440389
N6	C20	1.440449
N6	C19	1.348409
C7	C9	1.521352
C7	C8	1.499049
C7	C11	1.508747
C7	C10	1.509224
C8	C9	1.514593
C8	H24	1.084835
C8	C12	1.477987
C9	H25	1.084901
C9	C13	1.473182
C10	H26	1.091748
C10	H27	1.092130
C10	H28	1.089347
C11	H30	1.091880
C11	H29	1.088051
C11	H31	1.092188
C12	C14	1.337110
C12	H32	1.086444
C14	C16	1.498559
C14	C15	1.499536
C15	H35	1.093569
C15	H34	1.093473
C15	H33	1.090187
C16	H38	1.093521
C16	H36	1.092555
C16	H37	1.088049
C17	H40	1.087682
C17	H39	1.087989
C18	C20	1.506615
C20	H42	1.092614
C20	H41	1.094105
C21	C22	1.462611
C21	H43	1.090622
C21	H44	1.091993
C22	C23	1.200945
C23	H45	1.067115

Solvation input


CPCM Dielectric	-0.04281982Eh
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	-1071.54812716	Eh
Nuclear Repulsion	1899.55023982	Eh
Electronic Energy	-2971.09836697	Eh
One Electron Energy	-5231.74213325	Eh
Two Electron Energy	2260.64376627	Eh
Potential Energy	-2138.40918769	Eh
Kinetic Energy	1066.86106053	Eh
Virial Ratio	2.00439332
Dispersion correction	-0.019847457	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.51835	36.12829	0.60993
y	-0.54475	-1.02478	-1.56953
z	-0.57319	0.58760	0.01441
μ [Debye]			4.28024

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54812716	Eh
Final Single Point Energy	-1071.56797461
CPCM Dielectric	-0.04281982	Eh
Nuclear Repulsion	1899.55023982	Eh
Dispersion correction	-0.019847457	Eh

Report data

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