Imiprothrin_RR_CONF276_octanol

Title:	Imiprothrin_RR_CONF276_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411773
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_CONF276_octanol
O	0.012434	0.785354	1.260128
O	-0.282820	3.005184	1.366086
O	2.189517	2.211376	-0.725381
O	2.558586	-1.764903	1.467752
N	2.221187	0.378865	0.656210
N	3.486748	-1.009031	-0.500558
C	-2.194297	1.088712	-0.940741
C	-2.654037	0.328544	0.269926
C	-2.007144	1.687496	0.443955
C	-3.207471	1.777127	-1.823098
C	-1.010438	0.560781	-1.715823
C	-4.080328	0.178362	0.624471
C	-0.685877	1.910815	1.058942
C	-4.700000	-0.951811	0.981134
C	-6.154651	-0.944164	1.345563
C	-4.048313	-2.298929	1.060707
C	1.361563	0.864580	1.689512
C	2.543153	1.087340	-0.471416
C	2.744491	-0.920963	0.621625
C	3.403491	0.179230	-1.309400
C	4.138607	-2.214818	-0.941648
C	3.405496	-2.889925	-2.010965
C	2.813420	-3.436216	-2.901639
H	-2.020423	-0.512817	0.525330
H	-2.682330	2.508838	0.659606
H	-2.731254	2.570075	-2.403377
H	-3.644220	1.068101	-2.529713
H	-4.023515	2.229750	-1.261344
H	-0.424148	1.377065	-2.142943
H	-0.344552	-0.061193	-1.120843
H	-1.364934	-0.054026	-2.545845
H	-4.671950	1.089379	0.605578
H	-6.732043	-1.588088	0.676449
H	-6.308354	-1.334147	2.355566
H	-6.586411	0.056036	1.304550
H	-4.060035	-2.674710	2.087406
H	-4.603012	-3.026283	0.462389
H	-3.016578	-2.311692	0.715008
H	1.641835	1.881914	1.953863
H	1.471202	0.227307	2.563451
H	2.926209	-0.004819	-2.276585
H	4.382613	0.630364	-1.489183
H	4.257128	-2.884499	-0.089439
H	5.145246	-1.970066	-1.287977
H	2.279957	-3.924148	-3.686650

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	1.339693
O1	C17	1.418026
O2	C13	1.206000
O3	C18	1.205410
O4	C19	1.209432
N5	C18	1.370087
N5	C17	1.429191
N5	C19	1.401640
N6	C20	1.439834
N6	C21	1.439932
N6	C19	1.348331
C7	C8	1.501643
C7	C9	1.520181
C7	C10	1.509633
C7	C11	1.510293
C8	C12	1.477350
C8	C9	1.515093
C8	H24	1.083783
C9	C13	1.474390
C9	H25	1.084889
C10	H26	1.091912
C10	H28	1.089203
C10	H27	1.092141
C11	H31	1.092058
C11	H29	1.092011
C11	H30	1.088236
C12	H32	1.086428
C12	C14	1.337345
C14	C15	1.499625
C14	C16	1.498584
C15	H35	1.090183
C15	H34	1.093534
C15	H33	1.093496
C16	H36	1.093371
C16	H38	1.088186
C16	H37	1.093032
C17	H40	1.087155
C17	H39	1.087843
C18	C20	1.505677
C20	H42	1.092943
C20	H41	1.094129
C21	H43	1.090312
C21	H44	1.092323
C21	C22	1.461732
C22	C23	1.200953
C23	H45	1.067194

Solvation input


CPCM Dielectric	-0.04406375Eh
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	-1071.54615977	Eh
Nuclear Repulsion	1963.36294407	Eh
Electronic Energy	-3034.90910384	Eh
One Electron Energy	-5358.84707752	Eh
Two Electron Energy	2323.93797369	Eh
Potential Energy	-2138.40357086	Eh
Kinetic Energy	1066.85741110	Eh
Virial Ratio	2.00439492
Dispersion correction	-0.022075786	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.83686	29.53188	0.69502
y	-6.50893	4.82461	-1.68431
z	-6.49946	5.00702	-1.49245
μ [Debye]			5.98665

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54615977	Eh
Final Single Point Energy	-1071.56823555
CPCM Dielectric	-0.04406375	Eh
Nuclear Repulsion	1963.36294407	Eh
Dispersion correction	-0.022075786	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License