Imiprothrin_RS_CONF144_octanol

Title:	Imiprothrin_RS_CONF144_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418421
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_CONF144_octanol
O	0.911306	1.303296	-0.367690
O	1.996978	2.710577	-1.707255
O	-1.229457	1.895991	2.302353
O	-1.771217	0.110247	-1.853322
N	-1.320203	1.288524	0.087277
N	-2.752260	-0.389122	0.169717
C	3.598765	0.080393	0.274533
C	2.977906	-0.757249	-0.795579
C	3.109125	0.744836	-1.006004
C	5.102752	0.018652	0.406395
C	2.910878	0.327141	1.596258
C	1.659112	-1.437804	-0.700643
C	1.973883	1.681284	-1.071478
C	1.344304	-2.410438	0.158226
C	-0.010281	-3.053306	0.131451
C	2.276144	-2.944497	1.201867
C	-0.268370	2.093040	-0.437054
C	-1.675275	1.220289	1.410442
C	-1.951225	0.292798	-0.670793
C	-2.724923	0.143113	1.506824
C	-3.637904	-1.446712	-0.243786
C	-5.025677	-1.002129	-0.356981
C	-6.164801	-0.631213	-0.438589
H	3.697407	-1.300537	-1.405588
H	3.894428	1.053365	-1.686294
H	5.396104	-0.808897	1.056449
H	5.593316	-0.127920	-0.556909
H	5.496755	0.938168	0.844106
H	1.842343	0.132728	1.584426
H	3.349630	-0.320448	2.357221
H	3.064544	1.356647	1.926524
H	0.916139	-1.156143	-1.440828
H	-0.647720	-2.639954	-0.650574
H	0.067245	-4.131413	-0.033544
H	-0.520584	-2.926146	1.090706
H	3.276000	-2.518461	1.146323
H	1.885576	-2.763110	2.206790
H	2.373243	-4.029310	1.104254
H	-0.168881	2.995300	0.165469
H	-0.500466	2.372104	-1.463899
H	-2.439269	-0.609089	2.246088
H	-3.684500	0.575226	1.806944
H	-3.572852	-2.268333	0.473360
H	-3.294491	-1.841194	-1.200806
H	-7.175246	-0.297014	-0.517298

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	1.329384
O1	C17	1.421317
O2	C13	1.210037
O3	C18	1.204505
O4	C19	1.210001
N5	C17	1.424262
N5	C19	1.401545
N5	C18	1.371677
N6	C21	1.440086
N6	C20	1.439401
N6	C19	1.346525
C7	C10	1.511018
C7	C9	1.523485
C7	C11	1.510308
C7	C8	1.494072
C8	C12	1.487073
C8	H24	1.088556
C8	C9	1.522418
C9	H25	1.083829
C9	C13	1.473091
C10	H27	1.090913
C10	H28	1.091943
C10	H26	1.092457
C11	H31	1.092049
C11	H29	1.086142
C11	H30	1.091302
C12	H32	1.085917
C12	C14	1.335207
C14	C16	1.497575
C14	C15	1.499632
C15	H34	1.093411
C15	H35	1.093960
C15	H33	1.090299
C16	H38	1.093515
C16	H37	1.093305
C16	H36	1.088257
C17	H39	1.089498
C17	H40	1.089108
C18	C20	1.507103
C20	H42	1.094341
C20	H41	1.092665
C21	H44	1.090613
C21	C22	1.461636
C21	H43	1.092516
C22	C23	1.200767
C23	H45	1.067185

Solvation input


CPCM Dielectric	-0.04155889Eh
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	-1071.54145514	Eh
Nuclear Repulsion	2040.28424418	Eh
Electronic Energy	-3111.82569931	Eh
One Electron Energy	-5512.29703254	Eh
Two Electron Energy	2400.47133322	Eh
Potential Energy	-2138.40583002	Eh
Kinetic Energy	1066.86437488	Eh
Virial Ratio	2.00438395
Dispersion correction	-0.025850805	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.50028	-18.50371	-1.00343
y	-17.43901	15.20939	-2.22962
z	8.58094	-6.99716	1.58378
μ [Debye]			7.40464

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54145514	Eh
Final Single Point Energy	-1071.56730594
CPCM Dielectric	-0.04155889	Eh
Nuclear Repulsion	2040.28424418	Eh
Dispersion correction	-0.025850805	Eh

Report data

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