Imiprothrin_RS_CONF35_octanol

Title:	Imiprothrin_RS_CONF35_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418404
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_CONF35_octanol
O	0.545256	1.118118	-0.435339
O	1.746100	0.893424	1.444804
O	-1.373994	-0.916305	1.197711
O	-2.632328	2.431779	-1.623063
N	-1.735384	0.947449	-0.087879
N	-3.574790	0.379543	-1.164079
C	4.107908	0.320688	-0.512027
C	3.540888	-1.000496	-0.131779
C	2.607842	0.101702	-0.645449
C	4.846495	0.402292	-1.827462
C	4.668997	1.257141	0.529023
C	3.498566	-1.489789	1.267653
C	1.632297	0.727409	0.256449
C	2.704188	-2.469856	1.705490
C	2.742319	-2.926852	3.131267
C	1.696615	-3.163353	0.841535
C	-0.556927	1.675003	0.261668
C	-2.030912	-0.297714	0.398069
C	-2.669223	1.371470	-1.042237
C	-3.314533	-0.716733	-0.267543
C	-4.774759	0.473548	-1.955144
C	-5.970511	0.665771	-1.136509
C	-6.949231	0.801957	-0.454093
H	3.669277	-1.782334	-0.875647
H	2.250012	-0.027759	-1.660092
H	5.897595	0.138560	-1.692495
H	4.429827	-0.275715	-2.573595
H	4.808131	1.413398	-2.237564
H	4.189935	1.185184	1.501322
H	5.731046	1.046996	0.671961
H	4.585014	2.293008	0.194683
H	4.180754	-1.027379	1.974410
H	3.470806	-2.372688	3.723212
H	1.763759	-2.807579	3.604837
H	2.990033	-3.989658	3.199998
H	1.791642	-4.249437	0.923675
H	0.681507	-2.917900	1.166927
H	1.774991	-2.899261	-0.212194
H	-0.412157	1.639625	1.339415
H	-0.679626	2.711595	-0.045502
H	-3.186103	-1.664412	-0.796203
H	-4.103536	-0.843997	0.479857
H	-4.885553	-0.435505	-2.551603
H	-4.668082	1.298215	-2.661065
H	-7.818533	0.928539	0.152259

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	1.346433
O1	C17	1.418008
O2	C13	1.205280
O3	C18	1.205663
O4	C19	1.209535
N5	C17	1.428383
N5	C19	1.400945
N5	C18	1.368909
N6	C20	1.439907
N6	C21	1.440329
N6	C19	1.348635
C7	C11	1.508493
C7	C9	1.521826
C7	C10	1.510807
C7	C8	1.487154
C8	C12	1.483108
C8	H24	1.086781
C8	C9	1.532734
C9	H25	1.083653
C9	C13	1.468543
C10	H27	1.090880
C10	H28	1.091783
C10	H26	1.092054
C11	H30	1.092035
C11	H31	1.091722
C11	H29	1.086298
C12	C14	1.335391
C12	H32	1.085684
C14	C15	1.497711
C14	C16	1.497518
C15	H35	1.093455
C15	H34	1.093652
C15	H33	1.090041
C16	H37	1.093879
C16	H38	1.089143
C16	H36	1.093323
C17	H39	1.088002
C17	H40	1.088086
C18	C20	1.505423
C20	H42	1.094225
C20	H41	1.092736
C21	C22	1.461826
C21	H43	1.092893
C21	H44	1.090770
C22	C23	1.200888
C23	H45	1.067414

Solvation input


CPCM Dielectric	-0.04162341Eh
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	-1071.54450346	Eh
Nuclear Repulsion	1947.95495719	Eh
Electronic Energy	-3019.49946065	Eh
One Electron Energy	-5328.90970777	Eh
Two Electron Energy	2309.41024711	Eh
Potential Energy	-2138.40881776	Eh
Kinetic Energy	1066.86431430	Eh
Virial Ratio	2.00438686
Dispersion correction	-0.021483446	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.14239	-26.29087	-1.14848
y	-12.51423	11.31956	-1.19467
z	3.37185	-4.64439	-1.27254
μ [Debye]			5.31083

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54450346	Eh
Final Single Point Energy	-1071.56598691
CPCM Dielectric	-0.04162341	Eh
Nuclear Repulsion	1947.95495719	Eh
Dispersion correction	-0.021483446	Eh

Report data

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