Imiprothrin_RS_CONF70_octanol

Title:	Imiprothrin_RS_CONF70_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411578
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_CONF70_octanol
O	0.709870	2.025119	-0.993764
O	0.967275	1.203354	1.065747
O	-1.603492	2.663728	2.085717
O	-1.928693	1.175590	-2.211616
N	-1.491432	2.139429	-0.155062
N	-3.180901	0.720475	-0.333451
C	3.451290	-0.287295	-0.050252
C	2.330907	-1.165737	-0.512215
C	2.271928	0.340574	-0.763778
C	4.729274	-0.324852	-0.854562
C	3.688834	-0.086224	1.425248
C	1.408976	-1.861064	0.417167
C	1.277684	1.198556	-0.099533
C	1.432417	-3.178774	0.640736
C	0.445736	-3.826244	1.563741
C	2.412301	-4.115683	0.000653
C	-0.330078	2.879422	-0.552009
C	-1.979207	2.043026	1.125091
C	-2.188812	1.310888	-1.038695
C	-3.085148	1.020763	1.072798
C	-3.874093	-0.445542	-0.826288
C	-3.103558	-1.672041	-0.623482
C	-2.448630	-2.662317	-0.440161
H	2.536766	-1.712655	-1.427011
H	2.455170	0.623114	-1.793754
H	5.292038	0.604086	-0.740623
H	5.369522	-1.143318	-0.518436
H	4.539098	-0.470072	-1.919073
H	2.798497	-0.201573	2.036700
H	4.415558	-0.824201	1.771500
H	4.108475	0.901825	1.623647
H	0.664209	-1.271573	0.940024
H	-0.112560	-4.616159	1.052891
H	0.953855	-4.307868	2.403724
H	-0.272518	-3.113358	1.969439
H	1.931989	-4.709592	-0.782442
H	3.266617	-3.608609	-0.444827
H	2.798813	-4.827893	0.733057
H	-0.018724	3.507422	0.282376
H	-0.558119	3.513302	-1.405296
H	-2.800246	0.146446	1.667371
H	-4.014133	1.426204	1.477621
H	-4.094593	-0.312304	-1.885882
H	-4.836030	-0.519356	-0.317087
H	-1.868858	-3.546863	-0.298463

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	1.343603
O1	C17	1.416500
O2	C13	1.205925
O3	C18	1.203842
O4	C19	1.209012
N5	C17	1.433143
N5	C19	1.397722
N5	C18	1.373321
N6	C19	1.352848
N6	C20	1.441138
N6	C21	1.443260
C7	C11	1.507965
C7	C10	1.510486
C7	C9	1.514673
C7	C8	1.496773
C8	H24	1.085518
C8	C12	1.482291
C8	C9	1.528311
C9	H25	1.083631
C9	C13	1.471691
C10	H28	1.091073
C10	H26	1.092067
C10	H27	1.092147
C11	H31	1.091651
C11	H29	1.086222
C11	H30	1.092075
C12	C14	1.336747
C12	H32	1.084231
C14	C16	1.499226
C14	C15	1.498231
C15	H33	1.093905
C15	H35	1.090269
C15	H34	1.093489
C16	H38	1.092268
C16	H36	1.093922
C16	H37	1.088776
C17	H39	1.089736
C17	H40	1.087155
C18	C20	1.506938
C20	H42	1.091456
C20	H41	1.095042
C21	C22	1.462585
C21	H43	1.090464
C21	H44	1.090897
C22	C23	1.201326
C23	H45	1.067069

Solvation input


CPCM Dielectric	-0.04360325Eh
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	-1071.54314505	Eh
Nuclear Repulsion	2029.81304867	Eh
Electronic Energy	-3101.35619373	Eh
One Electron Energy	-5492.62474778	Eh
Two Electron Energy	2391.26855405	Eh
Potential Energy	-2138.41142054	Eh
Kinetic Energy	1066.86827549	Eh
Virial Ratio	2.00438186
Dispersion correction	-0.023810378	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.78461	-21.34533	-0.56072
y	-22.72416	21.50648	-1.21768
z	3.98090	-4.33142	-0.35052
μ [Debye]			3.52202

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54314505	Eh
Final Single Point Energy	-1071.56695543
CPCM Dielectric	-0.04360325	Eh
Nuclear Repulsion	2029.81304867	Eh
Dispersion correction	-0.023810378	Eh

Report data

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