Imiprothrin_RR_CONF217_octanol

Title:	Imiprothrin_RR_CONF217_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418613
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_CONF217_octanol
O	0.304751	1.560274	1.252996
O	-0.168322	2.774868	-0.571381
O	2.385385	1.215197	-1.719339
O	2.263998	-0.756932	2.389409
N	2.258710	0.555675	0.483741
N	2.906639	-1.551627	0.325970
C	-3.163901	2.121637	0.086583
C	-2.628532	1.060459	-0.807439
C	-1.862273	1.432125	0.458848
C	-4.328790	1.791092	0.989286
C	-3.174034	3.552637	-0.391584
C	-3.229240	-0.292869	-0.921502
C	-0.526175	2.019514	0.297257
C	-2.520858	-1.416889	-1.058127
C	-3.184452	-2.755240	-1.161838
C	-1.020627	-1.437468	-1.083503
C	1.701615	1.726995	1.091462
C	2.493800	0.380735	-0.857694
C	2.457458	-0.630518	1.202346
C	2.913551	-1.057439	-1.025726
C	3.080701	-2.943098	0.655400
C	1.918112	-3.752894	0.294899
C	0.958909	-4.407089	-0.012759
H	-2.159124	1.435899	-1.714481
H	-1.938534	0.720188	1.272354
H	-4.290111	0.769937	1.369381
H	-4.349171	2.462061	1.850242
H	-5.274528	1.911535	0.456653
H	-3.038426	4.246687	0.440124
H	-2.408141	3.763389	-1.134132
H	-4.140325	3.775595	-0.848941
H	-4.313948	-0.356458	-0.903911
H	-4.269219	-2.686550	-1.079143
H	-2.948094	-3.239757	-2.112802
H	-2.828523	-3.428682	-0.376898
H	-0.621058	-1.719325	-0.105178
H	-0.655285	-2.180916	-1.795074
H	-0.584211	-0.477043	-1.354882
H	1.953722	2.598360	0.490764
H	2.118010	1.851270	2.087540
H	2.197194	-1.580965	-1.666527
H	3.900780	-1.123010	-1.489155
H	3.281242	-3.031642	1.723626
H	3.965875	-3.322048	0.140603
H	0.105125	-4.989126	-0.279815

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	1.416022
O1	C13	1.347136
O2	C13	1.205467
O3	C18	1.204372
O4	C19	1.209349
N5	C19	1.401052
N5	C17	1.432365
N5	C18	1.373069
N6	C19	1.348421
N6	C21	1.440491
N6	C20	1.439219
C7	C8	1.487277
C7	C11	1.508810
C7	C10	1.510331
C7	C9	1.519290
C8	H24	1.088129
C8	C9	1.526031
C8	C12	1.485044
C9	H25	1.083726
C9	C13	1.468433
C10	H27	1.091723
C10	H28	1.092074
C10	H26	1.090287
C11	H29	1.091711
C11	H31	1.092064
C11	H30	1.087376
C12	C14	1.335624
C12	H32	1.086713
C14	C16	1.500587
C14	C15	1.497430
C15	H34	1.093140
C15	H33	1.090081
C15	H35	1.093773
C16	H36	1.093718
C16	H37	1.092027
C16	H38	1.089276
C17	H39	1.087967
C17	H40	1.086738
C18	C20	1.507571
C20	H41	1.094474
C20	H42	1.092560
C21	H44	1.091857
C21	H43	1.090488
C21	C22	1.461966
C22	C23	1.201122
C23	H45	1.067255

Solvation input


CPCM Dielectric	-0.04358200Eh
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	-1071.54525941	Eh
Nuclear Repulsion	2026.13503705	Eh
Electronic Energy	-3097.68029646	Eh
One Electron Energy	-5484.56278707	Eh
Two Electron Energy	2386.88249062	Eh
Potential Energy	-2138.41587795	Eh
Kinetic Energy	1066.87061854	Eh
Virial Ratio	2.00438164
Dispersion correction	-0.025042797	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.63188	24.86513	0.23325
y	-4.42976	2.34280	-2.08696
z	-4.75563	4.60936	-0.14627
μ [Debye]			5.35060

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54525941	Eh
Final Single Point Energy	-1071.57030221
CPCM Dielectric	-0.043582	Eh
Nuclear Repulsion	2026.13503705	Eh
Dispersion correction	-0.025042797	Eh

Report data

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