Imiprothrin_RR_CONF270_octanol

Title:	Imiprothrin_RR_CONF270_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418593
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_CONF270_octanol
O	-0.027552	0.732808	1.122678
O	-0.167156	2.965324	1.267096
O	2.088503	1.996695	-1.091693
O	2.274595	-2.010574	1.068535
N	2.057047	0.155880	0.278720
N	2.894034	-1.387395	-1.060595
C	-2.449793	1.238711	-0.815194
C	-2.803044	0.448187	0.412643
C	-2.070810	1.764344	0.559563
C	-3.520427	2.012435	-1.544880
C	-1.389667	0.688815	-1.739927
C	-4.183688	0.349431	0.930542
C	-0.672287	1.900830	1.009518
C	-4.827077	-0.770223	1.278329
C	-6.223846	-0.714298	1.821708
C	-4.257280	-2.152139	1.176433
C	1.365934	0.721798	1.392902
C	2.329275	0.834873	-0.880486
C	2.404889	-1.197760	0.182796
C	2.971234	-0.160265	-1.810569
C	3.555217	-2.597668	-1.478005
C	5.008637	-2.515061	-1.344324
C	6.202004	-2.431871	-1.238410
H	-2.189131	-0.433596	0.553902
H	-2.671295	2.606894	0.886829
H	-4.251561	2.462556	-0.874516
H	-3.075708	2.818261	-2.132411
H	-4.060349	1.360621	-2.235060
H	-1.863187	0.116255	-2.540181
H	-0.818935	1.493491	-2.208139
H	-0.689651	0.020355	-1.242486
H	-4.713735	1.290168	1.051555
H	-6.598632	0.306740	1.895710
H	-6.915048	-1.281563	1.192335
H	-6.275667	-1.163622	2.817205
H	-4.901970	-2.785517	0.561225
H	-3.258520	-2.188509	0.745759
H	-4.212734	-2.625627	2.160960
H	1.747312	1.720836	1.592083
H	1.532215	0.096168	2.266433
H	2.425690	-0.215469	-2.755350
H	4.002799	0.136446	-2.024274
H	3.293196	-2.803267	-2.517818
H	3.171755	-3.432360	-0.890373
H	7.261925	-2.356543	-1.139332

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	1.419488
O1	C13	1.338941
O2	C13	1.206089
O3	C18	1.205160
O4	C19	1.209205
N5	C18	1.370729
N5	C17	1.428041
N5	C19	1.400906
N6	C19	1.349535
N6	C20	1.440232
N6	C21	1.440887
C7	C9	1.519827
C7	C8	1.502431
C7	C10	1.509088
C7	C11	1.510425
C8	C12	1.477887
C8	C9	1.513282
C8	H24	1.083690
C9	H25	1.085162
C9	C13	1.475451
C10	H27	1.091936
C10	H26	1.089290
C10	H28	1.092120
C11	H30	1.091999
C11	H29	1.091995
C11	H31	1.088259
C12	H32	1.086545
C12	C14	1.337359
C14	C15	1.499784
C14	C16	1.498247
C15	H34	1.093462
C15	H33	1.090165
C15	H35	1.093431
C16	H37	1.088267
C16	H36	1.093286
C16	H38	1.093375
C17	H40	1.087253
C17	H39	1.087750
C18	C20	1.505811
C20	H41	1.092372
C20	H42	1.094456
C21	H43	1.091850
C21	C22	1.461891
C21	H44	1.090443
C22	C23	1.200943
C23	H45	1.067203

Solvation input


CPCM Dielectric	-0.04413367Eh
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	-1071.54636081	Eh
Nuclear Repulsion	1951.52709727	Eh
Electronic Energy	-3023.07345808	Eh
One Electron Energy	-5334.99750286	Eh
Two Electron Energy	2311.92404479	Eh
Potential Energy	-2138.40446894	Eh
Kinetic Energy	1066.85810813	Eh
Virial Ratio	2.00439445
Dispersion correction	-0.021972345	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.92128	31.01786	0.09658
y	-4.88733	3.06791	-1.81942
z	-4.30890	2.59947	-1.70944
μ [Debye]			6.35032

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54636081	Eh
Final Single Point Energy	-1071.56833315
CPCM Dielectric	-0.04413367	Eh
Nuclear Repulsion	1951.52709727	Eh
Dispersion correction	-0.021972345	Eh

Report data

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