Imiprothrin_RR_CONF206_octanol

Title:	Imiprothrin_RR_CONF206_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411801
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_CONF206_octanol
O	0.095220	0.669374	1.163994
O	0.275620	2.051180	-0.578807
O	3.300040	2.575188	0.028922
O	2.051450	-1.718345	0.918865
N	2.417679	0.554059	0.696518
N	3.644765	-0.845687	-0.497037
C	-2.248811	-0.573129	-0.389968
C	-2.767910	0.340809	0.677597
C	-1.743968	0.860622	-0.306529
C	-3.130637	-0.877274	-1.576300
C	-1.378672	-1.740614	0.006552
C	-4.143226	0.901805	0.642057
C	-0.372917	1.257371	0.059316
C	-5.192199	0.389967	1.291327
C	-6.545931	1.027352	1.212197
C	-5.119862	-0.844898	2.135769
C	1.403270	0.989728	1.607837
C	3.234598	1.375553	-0.042046
C	2.648043	-0.795121	0.413043
C	4.043818	0.468038	-0.931475
C	3.969207	-2.038821	-1.238329
C	3.211580	-2.134402	-2.485731
C	2.585044	-2.179460	-3.509408
H	-2.380642	0.125889	1.669258
H	-2.135220	1.508220	-1.084353
H	-3.831594	-1.678463	-1.332043
H	-3.715295	-0.016946	-1.901354
H	-2.531108	-1.211013	-2.425730
H	-1.998784	-2.636300	0.085847
H	-0.612616	-1.941811	-0.745103
H	-0.887989	-1.607726	0.967105
H	-4.293743	1.793149	0.039469
H	-6.907856	1.307230	2.205324
H	-6.545760	1.923168	0.591030
H	-7.283134	0.332173	0.801437
H	-4.132033	-1.303170	2.148470
H	-5.402789	-0.628303	3.169521
H	-5.827859	-1.596345	1.775907
H	1.520440	2.061042	1.768447
H	1.507931	0.476204	2.560207
H	3.789572	0.657681	-1.979320
H	5.113462	0.643832	-0.799417
H	3.777623	-2.911337	-0.613195
H	5.039122	-2.040939	-1.454756
H	2.025547	-2.223518	-4.417282

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	1.336116
O1	C17	1.417963
O2	C13	1.207449
O3	C18	1.203513
O4	C19	1.210009
N5	C17	1.431550
N5	C18	1.373931
N5	C19	1.397753
N6	C20	1.440088
N6	C19	1.350651
N6	C21	1.441647
C7	C11	1.509103
C7	C10	1.509140
C7	C8	1.498146
C7	C9	1.522324
C8	H24	1.086075
C8	C12	1.485757
C8	C9	1.512338
C9	H25	1.085114
C9	C13	1.473443
C10	H28	1.091947
C10	H27	1.089793
C10	H26	1.092202
C11	H31	1.086780
C11	H29	1.092282
C11	H30	1.091928
C12	H32	1.086399
C12	C14	1.335617
C14	C15	1.498370
C14	C16	1.497734
C15	H33	1.093445
C15	H35	1.093374
C15	H34	1.090108
C16	H36	1.089027
C16	H37	1.093437
C16	H38	1.093359
C17	H40	1.087046
C17	H39	1.089605
C18	C20	1.506487
C20	H41	1.094799
C20	H42	1.092008
C21	C22	1.462582
C21	H44	1.091587
C21	H43	1.090312
C22	C23	1.201038
C23	H45	1.067339

Solvation input


CPCM Dielectric	-0.04303640Eh
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	-1071.54463700	Eh
Nuclear Repulsion	1976.07318146	Eh
Electronic Energy	-3047.61781846	Eh
One Electron Energy	-5384.96306693	Eh
Two Electron Energy	2337.34524847	Eh
Potential Energy	-2138.41117673	Eh
Kinetic Energy	1066.86653973	Eh
Virial Ratio	2.00438489
Dispersion correction	-0.022825278	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.50130	33.67926	0.17796
y	-8.43978	7.00955	-1.43023
z	1.04671	-1.23344	-0.18673
μ [Debye]			3.69400

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.544637	Eh
Final Single Point Energy	-1071.56746228
CPCM Dielectric	-0.0430364	Eh
Nuclear Repulsion	1976.07318146	Eh
Dispersion correction	-0.022825278	Eh

Report data

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