Imiprothrin_RR_CONF21_octanol

Title:	Imiprothrin_RR_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411799
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_CONF21_octanol
O	0.201660	1.440926	1.192165
O	0.061220	-0.786176	1.341033
O	3.190286	-0.983864	1.907934
O	1.949708	2.151726	-1.159596
N	2.397219	0.764617	0.635833
N	3.360029	0.336116	-1.307915
C	-2.143851	0.218374	-0.882796
C	-2.685110	-0.672842	0.190451
C	-1.817283	0.496093	0.576081
C	-3.056790	1.217038	-1.549222
C	-1.065497	-0.310709	-1.797558
C	-4.127677	-0.695467	0.549297
C	-0.447721	0.275044	1.078326
C	-4.607566	-0.972421	1.764484
C	-6.081193	-1.010108	2.031773
C	-3.737031	-1.268338	2.946715
C	1.559730	1.427468	1.591435
C	3.097800	-0.394143	0.862353
C	2.514462	1.190204	-0.690315
C	3.737062	-0.758852	-0.451971
C	3.505973	0.282939	-2.741155
C	2.552673	-0.639862	-3.356784
C	1.765340	-1.411515	-3.833400
H	-2.182760	-1.634731	0.264289
H	-2.308971	1.369150	0.993286
H	-3.797434	1.632285	-0.865288
H	-2.479021	2.051675	-1.951317
H	-3.593223	0.757536	-2.382510
H	-0.424081	-1.050001	-1.318076
H	-1.515136	-0.790777	-2.669391
H	-0.431834	0.500490	-2.161734
H	-4.835191	-0.502707	-0.252577
H	-6.391265	-1.996295	2.387693
H	-6.357004	-0.299632	2.815703
H	-6.667369	-0.774349	1.143304
H	-3.914248	-0.546147	3.748406
H	-3.974116	-2.251055	3.363166
H	-2.673308	-1.254743	2.714655
H	1.838750	2.474869	1.677606
H	1.694199	0.944853	2.559295
H	4.820040	-0.852000	-0.346191
H	3.340689	-1.717518	-0.801444
H	4.526392	-0.020552	-2.981867
H	3.375712	1.285294	-3.150230
H	1.067546	-2.096523	-4.260942

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	1.339379
O1	C17	1.415610
O2	C13	1.205912
O3	C18	1.203978
O4	C19	1.209833
N5	C17	1.433155
N5	C19	1.397690
N5	C18	1.372898
N6	C21	1.441633
N6	C19	1.351251
N6	C20	1.440052
C7	C11	1.509823
C7	C10	1.508281
C7	C9	1.520558
C7	C8	1.496358
C8	H24	1.087676
C8	C12	1.486702
C8	C9	1.506069
C9	C13	1.475403
C9	H25	1.085378
C10	H26	1.090298
C10	H27	1.091841
C10	H28	1.092370
C11	H30	1.092123
C11	H29	1.089895
C11	H31	1.091878
C12	C14	1.335543
C12	H32	1.086616
C14	C15	1.498146
C14	C16	1.497688
C15	H33	1.093338
C15	H35	1.090212
C15	H34	1.093341
C16	H36	1.093469
C16	H37	1.093331
C16	H38	1.088827
C17	H40	1.089840
C17	H39	1.087348
C18	C20	1.506359
C20	H42	1.094661
C20	H41	1.092111
C21	H44	1.090425
C21	H43	1.091469
C21	C22	1.462649
C22	C23	1.201043
C23	H45	1.067213

Solvation input


CPCM Dielectric	-0.04200609Eh
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	-1071.54535678	Eh
Nuclear Repulsion	2007.61834734	Eh
Electronic Energy	-3079.16370413	Eh
One Electron Energy	-5448.17954610	Eh
Two Electron Energy	2369.01584197	Eh
Potential Energy	-2138.41546749	Eh
Kinetic Energy	1066.87011071	Eh
Virial Ratio	2.00438221
Dispersion correction	-0.024144680	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.08147	29.46904	0.38757
y	-4.66476	4.75747	0.09271
z	-1.14390	0.05095	-1.09295
μ [Debye]			2.95697

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54535678	Eh
Final Single Point Energy	-1071.56950146
CPCM Dielectric	-0.04200609	Eh
Nuclear Repulsion	2007.61834734	Eh
Dispersion correction	-0.024144680	Eh

Report data

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