Imiprothrin_RS_CONF72_octanol

Title:	Imiprothrin_RS_CONF72_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411577
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_CONF72_octanol
O	0.718153	2.036596	-0.966847
O	0.953225	1.183866	1.082552
O	-1.630234	2.651778	2.094318
O	-1.907540	1.205779	-2.220398
N	-1.492261	2.146764	-0.149419
N	-3.192830	0.747024	-0.365184
C	3.459536	-0.276577	-0.029844
C	2.350914	-1.156005	-0.517927
C	2.282364	0.353920	-0.745221
C	4.746070	-0.285996	-0.821092
C	3.680328	-0.098866	1.451273
C	1.426632	-1.871263	0.393391
C	1.278156	1.198814	-0.078844
C	1.435587	-3.194058	0.587529
C	0.449657	-3.846227	1.508547
C	2.396859	-4.135294	-0.072465
C	-0.324503	2.887307	-0.524642
C	-1.999816	2.044921	1.122407
C	-2.184237	1.332914	-1.050229
C	-3.119226	1.039872	1.044071
C	-3.890929	-0.407970	-0.875548
C	-3.148747	-1.646081	-0.639712
C	-2.509629	-2.641286	-0.431539
H	2.570094	-1.686039	-1.439418
H	2.475180	0.654204	-1.768422
H	4.569054	-0.416959	-1.889679
H	5.295128	0.648539	-0.687070
H	5.393772	-1.100815	-0.490667
H	4.091884	0.888060	1.671043
H	2.784440	-0.229901	2.051376
H	4.407874	-0.838424	1.792425
H	0.692975	-1.287902	0.938348
H	-0.251141	-3.131147	1.940054
H	-0.128156	-4.614948	0.987377
H	0.960411	-4.355182	2.330729
H	2.853039	-4.797580	0.667568
H	1.880235	-4.783509	-0.786177
H	3.203892	-3.633011	-0.602969
H	-0.019793	3.503451	0.321001
H	-0.541633	3.533028	-1.371877
H	-2.860771	0.158839	1.640662
H	-4.049557	1.458553	1.432521
H	-4.073400	-0.276193	-1.942554
H	-4.870609	-0.462141	-0.398443
H	-1.954374	-3.535359	-0.255790

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	1.343142
O1	C17	1.416470
O2	C13	1.206086
O3	C18	1.203942
O4	C19	1.209140
N5	C17	1.432779
N5	C19	1.397369
N5	C18	1.373144
N6	C19	1.352706
N6	C20	1.441242
N6	C21	1.442853
C7	C11	1.507991
C7	C10	1.510408
C7	C9	1.514934
C7	C8	1.496884
C8	H24	1.085413
C8	C12	1.482023
C8	C9	1.528475
C9	H25	1.083646
C9	C13	1.471848
C10	H26	1.091038
C10	H27	1.092146
C10	H28	1.092075
C11	H29	1.091650
C11	H30	1.086236
C11	H31	1.092087
C12	C14	1.336995
C12	H32	1.084224
C14	C16	1.498520
C14	C15	1.498551
C15	H34	1.093809
C15	H33	1.090255
C15	H35	1.093567
C16	H36	1.092873
C16	H37	1.093832
C16	H38	1.088589
C17	H39	1.089768
C17	H40	1.087156
C18	C20	1.506432
C20	H42	1.091651
C20	H41	1.094961
C21	C22	1.462659
C21	H43	1.090487
C21	H44	1.091025
C22	C23	1.200933
C23	H45	1.067034

Solvation input


CPCM Dielectric	-0.04361340Eh
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	-1071.54333846	Eh
Nuclear Repulsion	2026.84199048	Eh
Electronic Energy	-3098.38532895	Eh
One Electron Energy	-5486.69735838	Eh
Two Electron Energy	2388.31202944	Eh
Potential Energy	-2138.41245312	Eh
Kinetic Energy	1066.86911466	Eh
Virial Ratio	2.00438125
Dispersion correction	-0.023624404	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.78419	-21.35534	-0.57114
y	-22.72907	21.55000	-1.17908
z	3.83917	-4.21034	-0.37116
μ [Debye]			3.46114

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54333846	Eh
Final Single Point Energy	-1071.56696287
CPCM Dielectric	-0.0436134	Eh
Nuclear Repulsion	2026.84199048	Eh
Dispersion correction	-0.023624404	Eh

Report data

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