Imiprothrin_RS_CONF63_water

Title:	Imiprothrin_RS_CONF63_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418369
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_RS_CONF63_water
O	0.995323	1.108420	-0.425691
O	2.224688	2.235959	-1.898109
O	-1.069481	2.210376	1.969841
O	-1.805780	-0.199437	-1.825533
N	-1.257442	1.262569	-0.115563
N	-2.832752	-0.240606	0.239309
C	3.701095	0.295703	0.797008
C	3.148291	-0.845932	0.017507
C	3.266906	0.525753	-0.645270
C	5.195653	0.334613	1.014314
C	2.932600	0.891544	1.950932
C	1.862138	-1.506696	0.359188
C	2.135713	1.370748	-1.051712
C	1.113305	-2.209393	-0.493465
C	-0.124614	-2.923626	-0.044142
C	1.425362	-2.329601	-1.952548
C	-0.149741	1.884380	-0.759159
C	-1.580009	1.426364	1.207204
C	-1.967568	0.198748	-0.691081
C	-2.682968	0.446566	1.496950
C	-3.669631	-1.404571	0.085179
C	-5.079974	-1.096539	0.300811
C	-6.237736	-0.848842	0.500875
H	3.898839	-1.526971	-0.376134
H	4.088329	0.625166	-1.345299
H	5.546289	1.359850	1.145887
H	5.464790	-0.225930	1.911709
H	5.740030	-0.100172	0.175435
H	3.191339	1.944163	2.077501
H	1.851952	0.825124	1.858197
H	3.209483	0.375957	2.872555
H	1.541138	-1.444534	1.395190
H	-0.980138	-2.665149	-0.672034
H	-0.000966	-4.006512	-0.131146
H	-0.378893	-2.696744	0.991422
H	2.384557	-1.893360	-2.225775
H	1.427299	-3.375218	-2.269382
H	0.651866	-1.830611	-2.543022
H	-0.044675	2.906686	-0.398175
H	-0.321107	1.900280	-1.833776
H	-2.389344	-0.231036	2.302915
H	-3.592844	0.970038	1.800615
H	-3.356431	-2.181817	0.787312
H	-3.528172	-1.808633	-0.917072
H	-7.267021	-0.623951	0.671132

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	1.327105
O1	C17	1.422844
O2	C13	1.213629
O3	C18	1.207033
O4	C19	1.213140
N5	C18	1.371346
N5	C19	1.402574
N5	C17	1.424032
N6	C21	1.441852
N6	C20	1.440938
N6	C19	1.344322
C7	C10	1.510774
C7	C8	1.488806
C7	C9	1.523683
C7	C11	1.509023
C8	C12	1.485781
C8	H24	1.087239
C8	C9	1.528026
C9	H25	1.083817
C9	C13	1.469289
C10	H26	1.091498
C10	H28	1.090460
C10	H27	1.091770
C11	H29	1.091317
C11	H30	1.086652
C11	H31	1.091734
C12	H32	1.086373
C12	C14	1.334748
C14	C16	1.496914
C14	C15	1.498153
C15	H33	1.092236
C15	H34	1.093390
C15	H35	1.090195
C16	H38	1.093593
C16	H37	1.092567
C16	H36	1.088584
C17	H40	1.088311
C17	H39	1.089246
C18	C20	1.503488
C20	H41	1.093133
C20	H42	1.092753
C21	H44	1.089855
C21	C22	1.459606
C21	H43	1.093250
C22	C23	1.200747
C23	H45	1.067235

Solvation input


CPCM Dielectric	-0.05004827Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1071.53570461	Eh
Nuclear Repulsion	2046.23019494	Eh
Electronic Energy	-3117.76589955	Eh
One Electron Energy	-5524.34059600	Eh
Two Electron Energy	2406.57469645	Eh
Potential Energy	-2138.40197069	Eh
Kinetic Energy	1066.86626608	Eh
Virial Ratio	2.00437678
Dispersion correction	-0.025872920	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.73423	-16.93937	-1.20514
y	-13.85302	11.94680	-1.90621
z	5.09466	-3.33520	1.75946
μ [Debye]			7.27048

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.53570461	Eh
Final Single Point Energy	-1071.56157753
CPCM Dielectric	-0.05004827	Eh
Nuclear Repulsion	2046.23019494	Eh
Dispersion correction	-0.025872920	Eh

Report data

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