Imiprothrin_RR_CONF281_octanol

Title:	Imiprothrin_RR_CONF281_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460593
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C17H22N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
Imiprothrin_RR_CONF281_octanol
O	-0.042525	0.318439	-0.249649
O	-1.303457	1.482729	-1.672199
O	1.458039	-2.556434	-1.110203
O	3.224814	1.410150	0.270581
N	2.096553	-0.405428	-0.618493
N	3.878005	-0.768507	0.633728
C	-2.977556	2.006780	0.968798
C	-3.661592	1.021761	0.086947
C	-2.199194	0.806303	0.446460
C	-3.250345	1.988257	2.453727
C	-2.702278	3.390527	0.434750
C	-4.704350	0.083140	0.570038
C	-1.177928	0.926450	-0.606281
C	-5.116109	-0.998472	-0.097312
C	-6.217447	-1.869048	0.425732
C	-4.531632	-1.429951	-1.406489
C	1.010827	0.301298	-1.207526
C	2.214741	-1.771976	-0.597582
C	3.106874	0.215387	0.127771
C	3.467397	-2.073025	0.182960
C	5.119595	-0.532076	1.324598
C	6.283749	-0.679228	0.452600
C	7.240740	-0.806888	-0.261735
H	-3.797174	1.364120	-0.935646
H	-1.989944	0.044412	1.188730
H	-4.151916	2.558176	2.688681
H	-3.381864	0.980202	2.847021
H	-2.422041	2.445559	2.998214
H	-3.531993	4.051837	0.693100
H	-1.797483	3.812164	0.877343
H	-2.593161	3.419110	-0.647363
H	-5.182657	0.317676	1.516568
H	-5.869589	-2.894099	0.579589
H	-6.619699	-1.504336	1.371063
H	-7.042909	-1.928686	-0.288942
H	-3.676016	-0.832507	-1.717907
H	-4.207215	-2.472699	-1.356555
H	-5.281366	-1.380233	-2.201139
H	0.698898	-0.210476	-2.118066
H	1.333576	1.310951	-1.458699
H	3.254116	-2.751465	1.012016
H	4.210705	-2.545454	-0.466781
H	5.199457	-1.229756	2.160831
H	5.098800	0.469037	1.756231
H	8.083103	-0.924016	-0.905697

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	1.336415
O1	C17	1.423858
O2	C13	1.208878
O3	C18	1.204472
O4	C19	1.209034
N5	C17	1.423103
N5	C19	1.401096
N5	C18	1.371809
N6	C20	1.439985
N6	C21	1.440398
N6	C19	1.348586
C7	C9	1.523099
C7	C10	1.509891
C7	C11	1.508556
C7	C8	1.488566
C8	C9	1.521276
C8	H24	1.086871
C8	C12	1.483823
C9	H25	1.084079
C9	C13	1.471626
C10	H28	1.091640
C10	H26	1.092173
C10	H27	1.090024
C11	H29	1.092018
C11	H31	1.087976
C11	H30	1.091934
C12	C14	1.335959
C12	H32	1.086142
C14	C15	1.498140
C14	C16	1.497241
C15	H33	1.093347
C15	H34	1.090171
C15	H35	1.093482
C16	H36	1.089036
C16	H37	1.093189
C16	H38	1.093637
C17	H39	1.090090
C17	H40	1.089336
C18	C20	1.506328
C20	H41	1.092293
C20	H42	1.094468
C21	C22	1.461947
C21	H43	1.091980
C21	H44	1.090398
C22	C23	1.201001
C23	H45	1.066762

Solvation input


CPCM Dielectric	-0.03982745Eh
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	-1071.54832003	Eh
Nuclear Repulsion	1894.16800675	Eh
Electronic Energy	-2965.71632678	Eh
One Electron Energy	-5220.62619822	Eh
Two Electron Energy	2254.90987144	Eh
Potential Energy	-2138.41146583	Eh
Kinetic Energy	1066.86314581	Eh
Virial Ratio	2.00439154
Dispersion correction	-0.020013476	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.88741	32.79667	0.90926
y	1.77078	-3.08617	-1.31539
z	6.86831	-5.39486	1.47345
μ [Debye]			5.52691

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54832003	Eh
Final Single Point Energy	-1071.5683335
CPCM Dielectric	-0.03982745	Eh
Nuclear Repulsion	1894.16800675	Eh
Dispersion correction	-0.020013476	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License