Imiprothrin_RR_CONF324_octanol

Title:	Imiprothrin_RR_CONF324_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418573
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_CONF324_octanol
O	0.227078	1.388418	0.337143
O	-0.348891	3.419168	1.054729
O	2.544278	0.160122	2.475749
O	2.436245	0.343378	-2.073979
N	2.370863	0.591027	0.226297
N	3.455548	-1.130646	-0.624638
C	-2.847036	1.618977	-0.532902
C	-2.485297	0.432716	0.319220
C	-2.056296	1.809309	0.748851
C	-4.267135	2.124977	-0.521596
C	-2.161414	1.774884	-1.867982
C	-3.494140	-0.293089	1.128932
C	-0.661781	2.297595	0.733376
C	-4.015073	-1.485147	0.824499
C	-5.010632	-2.149062	1.726691
C	-3.668903	-2.255016	-0.413048
C	1.594748	1.781486	0.284398
C	2.760987	-0.129269	1.326905
C	2.729284	-0.047346	-0.967743
C	3.501404	-1.330089	0.801090
C	3.905549	-2.123799	-1.565453
C	3.018346	-3.284145	-1.621268
C	2.287992	-4.236873	-1.652058
H	-1.702043	-0.187548	-0.104442
H	-2.624513	2.262697	1.555456
H	-4.730981	2.051631	0.461937
H	-4.307113	3.172334	-0.827709
H	-4.883242	1.553503	-1.219492
H	-2.068356	2.828020	-2.142535
H	-1.165880	1.332875	-1.893010
H	-2.750027	1.285524	-2.646849
H	-3.824881	0.191765	2.043351
H	-5.954593	-2.331295	1.206028
H	-4.648860	-3.126160	2.058738
H	-5.225724	-1.553013	2.613822
H	-2.978465	-1.731007	-1.071768
H	-3.224022	-3.221550	-0.161383
H	-4.571232	-2.474598	-0.989905
H	1.783004	2.385916	-0.602222
H	1.877321	2.348965	1.170020
H	4.523736	-1.354549	1.185810
H	2.994326	-2.248734	1.111153
H	4.910921	-2.445727	-1.285829
H	3.988858	-1.666724	-2.551875
H	1.651349	-5.092703	-1.682685

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	C13	1.331793
O1	C17	1.424010
O2	C13	1.207930
O3	C18	1.204389
O4	C19	1.209254
N5	C19	1.400613
N5	C17	1.422295
N5	C18	1.371992
N6	C19	1.348599
N6	C20	1.440340
N6	C21	1.440134
C7	C8	1.504720
C7	C10	1.507596
C7	C9	1.518021
C7	C11	1.508915
C8	H24	1.085221
C8	C9	1.504537
C8	C12	1.483304
C9	H25	1.085837
C9	C13	1.477611
C10	H26	1.089894
C10	H27	1.091907
C10	H28	1.092350
C11	H31	1.092050
C11	H29	1.092307
C11	H30	1.089535
C12	H32	1.086570
C12	C14	1.336059
C14	C16	1.498017
C14	C15	1.498623
C15	H34	1.093551
C15	H35	1.090202
C15	H33	1.093326
C16	H36	1.088670
C16	H37	1.093363
C16	H38	1.093242
C17	H39	1.089436
C17	H40	1.089131
C18	C20	1.505546
C20	H41	1.092598
C20	H42	1.094155
C21	H43	1.092062
C21	C22	1.461728
C21	H44	1.090361
C22	C23	1.200856
C23	H45	1.067098

Solvation input


CPCM Dielectric	-0.04193788Eh
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	-1071.54632038	Eh
Nuclear Repulsion	1942.25601562	Eh
Electronic Energy	-3013.80233600	Eh
One Electron Energy	-5316.54561962	Eh
Two Electron Energy	2302.74328362	Eh
Potential Energy	-2138.41750518	Eh
Kinetic Energy	1066.87118480	Eh
Virial Ratio	2.00438210
Dispersion correction	-0.020943056	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.50431	31.12675	0.62245
y	-7.66634	5.27272	-2.39362
z	-3.79695	3.17520	-0.62175
μ [Debye]			6.48206

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54632038	Eh
Final Single Point Energy	-1071.56726343
CPCM Dielectric	-0.04193788	Eh
Nuclear Repulsion	1942.25601562	Eh
Dispersion correction	-0.020943056	Eh

Report data

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