Imiprothrin_RR_CONF319_water

Title:	Imiprothrin_RR_CONF319_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411680
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_CONF319_water
O	0.139897	1.022051	0.643257
O	-0.232226	2.900525	1.781141
O	1.743093	0.942510	-2.242626
O	2.778937	-1.037742	1.728019
N	2.167256	0.255562	-0.091908
N	3.001566	-1.760261	-0.449782
C	-2.792272	1.724736	-0.294868
C	-2.667669	0.405814	0.407616
C	-2.099656	1.637656	1.059361
C	-4.127916	2.424179	-0.305416
C	-1.991450	1.958265	-1.551165
C	-3.840721	-0.264141	1.029634
C	-0.661057	1.923585	1.206938
C	-4.695512	-1.050088	0.370068
C	-5.853456	-1.701410	1.061579
C	-4.583128	-1.339229	-1.095046
C	1.534826	1.316804	0.614931
C	2.180434	0.136248	-1.457961
C	2.676601	-0.891972	0.530015
C	2.846972	-1.175566	-1.759840
C	3.816926	-2.930153	-0.226358
C	5.233010	-2.682450	-0.485747
C	6.391203	-2.472359	-0.726162
H	-1.936888	-0.263698	-0.037059
H	-2.676244	2.059539	1.876336
H	-4.757659	2.030760	-1.106524
H	-4.670042	2.304494	0.631874
H	-3.999361	3.493667	-0.482278
H	-1.727697	3.012134	-1.659586
H	-1.073561	1.375470	-1.595124
H	-2.589701	1.681138	-2.421379
H	-4.002933	-0.093971	2.090231
H	-6.798853	-1.412776	0.595381
H	-5.793750	-2.790210	0.987058
H	-5.903106	-1.437781	2.117867
H	-5.481502	-1.005845	-1.620698
H	-3.725395	-0.859574	-1.564066
H	-4.505960	-2.414842	-1.272882
H	1.720508	2.258190	0.099093
H	1.945796	1.373111	1.621443
H	2.225532	-1.787581	-2.415496
H	3.806840	-1.001247	-2.255683
H	3.463339	-3.734894	-0.872583
H	3.674207	-3.271208	0.798568
H	7.420115	-2.287454	-0.940798

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	1.426011
O1	C13	1.331175
O2	C13	1.211617
O3	C18	1.207073
O4	C19	1.211171
N5	C19	1.401091
N5	C17	1.423314
N5	C18	1.371317
N6	C19	1.348900
N6	C21	1.443391
N6	C20	1.442920
C7	C8	1.499522
C7	C9	1.523560
C7	C11	1.508023
C7	C10	1.507739
C8	C9	1.504940
C8	C12	1.487211
C8	H24	1.086289
C9	H25	1.085305
C9	C13	1.474144
C10	H28	1.091609
C10	H26	1.092304
C10	H27	1.089375
C11	H29	1.091769
C11	H31	1.091777
C11	H30	1.088165
C12	H32	1.086341
C12	C14	1.335443
C14	C15	1.497746
C14	C16	1.497595
C15	H34	1.092979
C15	H33	1.092898
C15	H35	1.089821
C16	H38	1.092943
C16	H36	1.092946
C16	H37	1.088924
C17	H40	1.088638
C17	H39	1.089392
C18	C20	1.502085
C20	H41	1.091162
C20	H42	1.094346
C21	H44	1.089569
C21	C22	1.460799
C21	H43	1.090981
C22	C23	1.201394
C23	H45	1.067201

Solvation input


CPCM Dielectric	-0.04969015Eh
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	-1071.53847439	Eh
Nuclear Repulsion	1933.22090098	Eh
Electronic Energy	-3004.75937537	Eh
One Electron Energy	-5298.32085542	Eh
Two Electron Energy	2293.56148005	Eh
Potential Energy	-2138.40217465	Eh
Kinetic Energy	1066.86370025	Eh
Virial Ratio	2.00438179
Dispersion correction	-0.021830985	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.35909	33.31622	-0.04287
y	-2.65490	0.41506	-2.23984
z	-6.68138	4.72732	-1.95405
μ [Debye]			7.55604

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.53847439	Eh
Final Single Point Energy	-1071.56030538
CPCM Dielectric	-0.04969015	Eh
Nuclear Repulsion	1933.22090098	Eh
Dispersion correction	-0.021830985	Eh

Report data

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