Imiprothrin_RS_CONF41_octanol

Title:	Imiprothrin_RS_CONF41_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411585
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_CONF41_octanol
O	0.459319	0.917097	-0.544530
O	1.992897	1.316027	1.036647
O	-1.631329	-0.071254	1.890345
O	-2.481558	2.148185	-1.995906
N	-1.760479	1.230843	0.005140
N	-3.781239	0.733979	-0.724588
C	3.922627	-0.283619	-0.813113
C	3.298177	-1.295848	0.080662
C	2.408648	-0.306991	-0.682484
C	4.440687	-0.768594	-2.147338
C	4.737519	0.854747	-0.251453
C	3.429469	-1.262302	1.557982
C	1.649114	0.717479	0.047456
C	2.577303	-1.841490	2.407448
C	2.794413	-1.791077	3.888671
C	1.332683	-2.549062	1.968169
C	-0.461779	1.817665	0.051200
C	-2.228317	0.327042	0.921631
C	-2.677777	1.443130	-1.033297
C	-3.615798	-0.050280	0.471523
C	-4.959545	0.676815	-1.549897
C	-5.059010	-0.567053	-2.310596
C	-5.141607	-1.593793	-2.928005
H	3.225911	-2.295294	-0.340666
H	1.877529	-0.722258	-1.530846
H	4.441793	0.036662	-2.884702
H	5.466412	-1.130673	-2.050255
H	3.838467	-1.585505	-2.547260
H	4.421488	1.186646	0.733359
H	5.783434	0.550532	-0.174977
H	4.697934	1.717306	-0.919531
H	4.292984	-0.745362	1.965812
H	2.916600	-2.795439	4.303165
H	3.674829	-1.206949	4.156704
H	1.931088	-1.351648	4.395503
H	0.446886	-1.969700	2.242265
H	1.290459	-2.722352	0.894115
H	1.234622	-3.515881	2.467704
H	-0.202344	2.033191	1.085765
H	-0.470290	2.748718	-0.513078
H	-3.673261	-1.125330	0.278967
H	-4.351591	0.202172	1.239328
H	-4.953252	1.527649	-2.231773
H	-5.843337	0.791091	-0.918142
H	-5.230242	-2.500780	-3.483254

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	1.419274
O1	C13	1.343840
O2	C13	1.206211
O3	C18	1.205587
O4	C19	1.209223
N5	C17	1.425869
N5	C19	1.401732
N5	C18	1.369556
N6	C21	1.439725
N6	C19	1.347525
N6	C20	1.439831
C7	C11	1.508439
C7	C9	1.519784
C7	C10	1.511206
C7	C8	1.487743
C8	C12	1.483522
C8	H24	1.087029
C8	C9	1.533457
C9	H25	1.083629
C9	C13	1.469436
C10	H28	1.090848
C10	H27	1.092080
C10	H26	1.091854
C11	H29	1.086226
C11	H30	1.091940
C11	H31	1.091743
C12	H32	1.085915
C12	C14	1.335379
C14	C16	1.497566
C14	C15	1.497898
C15	H34	1.090036
C15	H33	1.093379
C15	H35	1.093301
C16	H37	1.088763
C16	H36	1.093355
C16	H38	1.092653
C17	H39	1.088156
C17	H40	1.088734
C18	C20	1.506676
C20	H41	1.093669
C20	H42	1.092999
C21	H43	1.090373
C21	H44	1.092365
C21	C22	1.461425
C22	C23	1.200921
C23	H45	1.067138

Solvation input


CPCM Dielectric	-0.04156206Eh
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	-1071.54466679	Eh
Nuclear Repulsion	1951.30910413	Eh
Electronic Energy	-3022.85377092	Eh
One Electron Energy	-5335.56637271	Eh
Two Electron Energy	2312.71260179	Eh
Potential Energy	-2138.41263597	Eh
Kinetic Energy	1066.86796918	Eh
Virial Ratio	2.00438358
Dispersion correction	-0.021495857	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.34031	-25.03592	-1.69561
y	-12.37692	11.29290	-1.08402
z	5.88854	-6.36045	-0.47191
μ [Debye]			5.25414

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54466679	Eh
Final Single Point Energy	-1071.56616264
CPCM Dielectric	-0.04156206	Eh
Nuclear Repulsion	1951.30910413	Eh
Dispersion correction	-0.021495857	Eh

Report data

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