Imiprothrin_RR_CONF76_octanol

Title:	Imiprothrin_RR_CONF76_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411739
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_CONF76_octanol
O	0.384113	1.585771	1.544033
O	0.028987	-0.604226	1.270894
O	2.133630	2.589970	-0.756331
O	3.079501	-1.221254	1.563794
N	2.456674	0.839592	0.692733
N	3.560205	-0.578083	-0.590212
C	-2.162576	0.933826	-0.577076
C	-2.742720	-0.057321	0.396221
C	-1.747591	0.955303	0.884656
C	-3.019185	2.083744	-1.043210
C	-1.195746	0.439471	-1.624692
C	-4.153449	0.015034	0.848572
C	-0.383829	0.527754	1.252755
C	-5.135322	-0.784053	0.421207
C	-6.529507	-0.659342	0.955906
C	-4.943628	-1.859618	-0.604346
C	1.754859	1.362806	1.827292
C	2.549313	1.484463	-0.511435
C	3.038377	-0.435730	0.646587
C	3.249899	0.534640	-1.447635
C	4.108743	-1.817467	-1.076444
C	3.117993	-2.628166	-1.782975
C	2.305298	-3.283535	-2.376965
H	-2.343371	-1.061534	0.289955
H	-2.125247	1.800064	1.452926
H	-2.399229	2.912816	-1.390103
H	-3.653797	1.774853	-1.876744
H	-3.671560	2.465364	-0.258448
H	-1.739643	0.153906	-2.527467
H	-0.488142	1.223366	-1.905152
H	-0.624240	-0.431898	-1.306148
H	-4.393945	0.774314	1.587635
H	-6.612991	0.118955	1.714605
H	-7.238538	-0.428200	0.156419
H	-6.864928	-1.599818	1.401756
H	-5.110177	-2.848924	-0.169887
H	-5.673196	-1.753801	-1.411065
H	-3.953462	-1.856718	-1.056085
H	2.149305	2.339815	2.095354
H	1.891459	0.682648	2.667306
H	2.579210	0.258292	-2.267040
H	4.144072	0.993740	-1.874495
H	4.518646	-2.379027	-0.236106
H	4.946902	-1.597807	-1.740608
H	1.582673	-3.867366	-2.901587

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	1.339395
O1	C17	1.417354
O2	C13	1.205041
O3	C18	1.206197
O4	C19	1.208308
N5	C17	1.433011
N5	C18	1.369110
N5	C19	1.402481
N6	C21	1.439926
N6	C19	1.349904
N6	C20	1.438616
C7	C9	1.519649
C7	C11	1.508856
C7	C10	1.507770
C7	C8	1.505406
C8	H24	1.085917
C8	C12	1.483244
C8	C9	1.501419
C9	H25	1.085899
C9	C13	1.475853
C10	H26	1.091806
C10	H27	1.092211
C10	H28	1.089531
C11	H31	1.089667
C11	H29	1.091959
C11	H30	1.092636
C12	C14	1.336135
C12	H32	1.086535
C14	C15	1.498402
C14	C16	1.498448
C15	H33	1.090110
C15	H35	1.093519
C15	H34	1.093312
C16	H36	1.093261
C16	H38	1.088350
C16	H37	1.092823
C17	H40	1.089448
C17	H39	1.087194
C18	C20	1.506471
C20	H42	1.092029
C20	H41	1.094357
C21	H43	1.090659
C21	H44	1.091730
C21	C22	1.462192
C22	C23	1.201169
C23	H45	1.066899

Solvation input


CPCM Dielectric	-0.04471726Eh
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	-1071.54585535	Eh
Nuclear Repulsion	1983.80567116	Eh
Electronic Energy	-3055.35152651	Eh
One Electron Energy	-5400.49243818	Eh
Two Electron Energy	2345.14091167	Eh
Potential Energy	-2138.41742390	Eh
Kinetic Energy	1066.87156855	Eh
Virial Ratio	2.00438130
Dispersion correction	-0.022983677	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.54347	32.75996	0.21649
y	-2.18761	2.50434	0.31673
z	-9.16891	7.63458	-1.53432
μ [Debye]			4.02000

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54585535	Eh
Final Single Point Energy	-1071.56883903
CPCM Dielectric	-0.04471726	Eh
Nuclear Repulsion	1983.80567116	Eh
Dispersion correction	-0.022983677	Eh

Report data

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