Imiprothrin_RS_CONF91_octanol

Title:	Imiprothrin_RS_CONF91_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418391
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_CONF91_octanol
O	0.166728	0.673665	1.027644
O	1.699080	1.033536	-0.570572
O	-2.999219	2.132356	2.280039
O	-1.400632	0.554636	-1.681660
N	-1.887243	1.510075	0.365228
N	-3.544397	0.692559	-0.842385
C	1.986228	-2.065594	-0.522200
C	3.040648	-1.550479	0.392935
C	1.599945	-1.074092	0.567191
C	1.488588	-3.473276	-0.292141
C	1.953925	-1.661594	-1.975486
C	4.136011	-0.654886	-0.056389
C	1.203982	0.302920	0.248812
C	4.803112	0.186408	0.737074
C	5.940967	1.013222	0.221548
C	4.468904	0.394198	2.181616
C	-0.542194	1.856238	0.711810
C	-2.984777	1.659938	1.171421
C	-2.207812	0.868576	-0.836097
C	-4.155081	1.123347	0.388008
C	-4.256977	-0.038907	-1.858059
C	-4.675781	-1.361593	-1.397932
C	-5.037540	-2.436964	-1.004362
H	3.324824	-2.235448	1.187902
H	1.066479	-1.500635	1.408389
H	1.506185	-3.745847	0.763971
H	0.463379	-3.590205	-0.649249
H	2.110993	-4.191939	-0.829504
H	0.925682	-1.622461	-2.340615
H	2.411408	-0.697777	-2.179608
H	2.484787	-2.407373	-2.570721
H	4.435193	-0.727786	-1.097855
H	5.743809	2.080140	0.356704
H	6.862533	0.798755	0.769608
H	6.131838	0.838308	-0.837374
H	3.665317	-0.248507	2.537393
H	5.343216	0.217197	2.813964
H	4.167614	1.430710	2.359024
H	-0.567393	2.493695	1.592921
H	-0.075809	2.401380	-0.106364
H	-4.625560	0.299062	0.932090
H	-4.904143	1.903928	0.231080
H	-3.618799	-0.131076	-2.737450
H	-5.134768	0.533567	-2.167507
H	-5.353334	-3.396361	-0.659237

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	1.349047
O1	C17	1.414497
O2	C13	1.204289
O3	C18	1.205164
O4	C19	1.210403
N5	C19	1.399095
N5	C18	1.370032
N5	C17	1.431469
N6	C20	1.439576
N6	C19	1.348140
N6	C21	1.440280
C7	C9	1.522847
C7	C8	1.488159
C7	C10	1.510676
C7	C11	1.508741
C8	C12	1.484520
C8	C9	1.527395
C8	H24	1.087157
C9	C13	1.467758
C9	H25	1.083577
C10	H26	1.090861
C10	H28	1.092073
C10	H27	1.091903
C11	H30	1.086232
C11	H31	1.091927
C11	H29	1.091849
C12	C14	1.335059
C12	H32	1.086037
C14	C15	1.498033
C14	C16	1.497188
C15	H34	1.093458
C15	H33	1.093367
C15	H35	1.090111
C16	H37	1.093442
C16	H38	1.093895
C16	H36	1.088760
C17	H39	1.087816
C17	H40	1.088165
C18	C20	1.507076
C20	H42	1.093173
C20	H41	1.093993
C21	C22	1.461715
C21	H43	1.090456
C21	H44	1.092704
C22	C23	1.200912
C23	H45	1.067370

Solvation input


CPCM Dielectric	-0.04238142Eh
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	-1071.54370159	Eh
Nuclear Repulsion	1965.27322149	Eh
Electronic Energy	-3036.81692308	Eh
One Electron Energy	-5363.77819080	Eh
Two Electron Energy	2326.96126772	Eh
Potential Energy	-2138.41592725	Eh
Kinetic Energy	1066.87222566	Eh
Virial Ratio	2.00437866
Dispersion correction	-0.021693664	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.24048	-26.89047	-1.64999
y	-11.13595	10.31756	-0.81839
z	-0.68431	0.83553	0.15122
μ [Debye]			4.69723

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54370159	Eh
Final Single Point Energy	-1071.56539525
CPCM Dielectric	-0.04238142	Eh
Nuclear Repulsion	1965.27322149	Eh
Dispersion correction	-0.021693664	Eh

Report data

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