Imiprothrin_RR_CONF47_octanol

Title:	Imiprothrin_RR_CONF47_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418566
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_CONF47_octanol
O	0.316974	1.349677	1.430788
O	-0.307248	-0.735092	0.920261
O	2.111639	2.407737	-0.813243
O	2.665827	-1.730225	1.017859
N	2.250512	0.468702	0.406780
N	2.965033	-0.950482	-1.126065
C	-2.372880	1.166868	-0.676779
C	-3.034240	0.213723	0.275878
C	-1.880851	1.064248	0.757507
C	-3.043031	2.465954	-1.051372
C	-1.538333	0.594632	-1.797048
C	-4.392065	0.424654	0.815788
C	-0.579337	0.433374	1.042294
C	-5.185687	-0.512565	1.345877
C	-6.557797	-0.164428	1.840107
C	-4.818452	-1.956593	1.508527
C	1.658061	0.933179	1.625680
C	2.380443	1.235871	-0.719595
C	2.634741	-0.860789	0.179385
C	2.909337	0.322996	-1.794276
C	3.569300	-2.116951	-1.716027
C	5.022245	-2.006021	-1.830824
C	6.214075	-1.897841	-1.937933
H	-2.763163	-0.822389	0.105506
H	-2.113356	1.921710	1.380326
H	-2.299859	3.183797	-1.404193
H	-3.762054	2.312625	-1.858778
H	-3.569686	2.931639	-0.219309
H	-0.728003	1.276375	-2.066358
H	-1.100228	-0.373186	-1.557104
H	-2.156609	0.455910	-2.686301
H	-4.775027	1.440022	0.777218
H	-6.658636	-0.380973	2.907157
H	-6.799282	0.887530	1.686272
H	-7.320582	-0.761503	1.332481
H	-3.796048	-2.189488	1.218258
H	-4.938594	-2.263415	2.550785
H	-5.484804	-2.595698	0.922810
H	2.179126	1.817094	1.985456
H	1.735915	0.145858	2.374822
H	2.235907	0.311894	-2.654827
H	3.892803	0.663736	-2.131583
H	3.136350	-2.279564	-2.705518
H	3.308826	-2.989884	-1.116733
H	7.273099	-1.804665	-2.029607

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	1.417733
O1	C13	1.339370
O2	C13	1.205918
O3	C18	1.205942
O4	C19	1.208273
N5	C17	1.432639
N5	C18	1.368996
N5	C19	1.402457
N6	C19	1.349569
N6	C21	1.440085
N6	C20	1.439220
C7	C11	1.509611
C7	C10	1.508989
C7	C9	1.519803
C7	C8	1.501145
C8	H24	1.084453
C8	C12	1.476375
C8	C9	1.511842
C9	H25	1.084990
C9	C13	1.474125
C10	H28	1.089292
C10	H27	1.091974
C10	H26	1.091827
C11	H30	1.089119
C11	H31	1.091916
C11	H29	1.092674
C12	C14	1.337613
C12	H32	1.085873
C14	C16	1.498844
C14	C15	1.499383
C15	H35	1.093629
C15	H33	1.093461
C15	H34	1.090227
C16	H37	1.093104
C16	H36	1.088029
C16	H38	1.093410
C17	H39	1.087315
C17	H40	1.089564
C18	C20	1.505991
C20	H41	1.092785
C20	H42	1.094114
C21	C22	1.461688
C21	H43	1.092237
C21	H44	1.090418
C22	C23	1.201513
C23	H45	1.067060

Solvation input


CPCM Dielectric	-0.04301226Eh
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	-1071.54650239	Eh
Nuclear Repulsion	1962.96537041	Eh
Electronic Energy	-3034.51187280	Eh
One Electron Energy	-5358.53377793	Eh
Two Electron Energy	2324.02190513	Eh
Potential Energy	-2138.41352096	Eh
Kinetic Energy	1066.86701857	Eh
Virial Ratio	2.00438619
Dispersion correction	-0.022088014	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.70002	32.65891	-0.04111
y	0.40050	-0.07394	0.32656
z	-3.08708	1.69600	-1.39108
μ [Debye]			3.63347

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54650239	Eh
Final Single Point Energy	-1071.56859041
CPCM Dielectric	-0.04301226	Eh
Nuclear Repulsion	1962.96537041	Eh
Dispersion correction	-0.022088014	Eh

Report data

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