Imiprothrin_RR_CONF273_octanol

Title:	Imiprothrin_RR_CONF273_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460588
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_CONF273_octanol
O	0.107413	1.062304	1.109565
O	-0.412702	3.068130	0.255470
O	2.789948	-0.982775	2.302434
O	2.131482	1.631517	-1.365512
N	2.337857	0.592084	0.688882
N	3.425649	-0.248176	-1.044066
C	-2.091421	0.161172	-0.930123
C	-2.493060	-0.031514	0.503552
C	-1.981680	1.319895	0.047170
C	-3.151339	0.303293	-1.995585
C	-0.854478	-0.546580	-1.430060
C	-3.903684	-0.143256	0.927399
C	-0.698303	1.914929	0.463335
C	-4.416166	-1.039705	1.777119
C	-5.872720	-1.010105	2.133852
C	-3.637721	-2.127902	2.451337
C	1.441750	1.443764	1.405179
C	2.888773	-0.565744	1.176703
C	2.591708	0.749646	-0.677735
C	3.633155	-1.191890	0.026149
C	3.667077	-0.583858	-2.426111
C	2.658327	-1.502813	-2.952319
C	1.816955	-2.261267	-3.352126
H	-1.784704	-0.614478	1.080602
H	-2.736685	2.085622	-0.097348
H	-2.740704	0.800763	-2.876515
H	-3.513121	-0.678310	-2.309332
H	-4.012149	0.883440	-1.665713
H	-0.348568	0.042233	-2.197415
H	-0.136313	-0.773359	-0.644305
H	-1.139596	-1.497430	-1.885733
H	-4.583481	0.594008	0.509480
H	-6.009868	-0.893732	3.212495
H	-6.403586	-0.196385	1.639405
H	-6.364941	-1.947709	1.861390
H	-4.095948	-3.101262	2.257459
H	-2.597127	-2.188436	2.138127
H	-3.650268	-1.994875	3.536662
H	1.632847	2.483274	1.148870
H	1.603489	1.304265	2.471531
H	4.689931	-1.321804	0.269591
H	3.207818	-2.175328	-0.197109
H	4.658367	-1.032115	-2.510661
H	3.688412	0.331304	-3.018288
H	1.068971	-2.932095	-3.711974

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	1.339314
O1	C17	1.418927
O2	C13	1.206088
O3	C18	1.204554
O4	C19	1.209356
N5	C17	1.428792
N5	C19	1.398895
N5	C18	1.371876
N6	C19	1.351038
N6	C21	1.442573
N6	C20	1.441879
C7	C11	1.510258
C7	C9	1.519797
C7	C10	1.509581
C7	C8	1.501288
C8	C9	1.515289
C8	C12	1.477157
C8	H24	1.083791
C9	C13	1.474556
C9	H25	1.085014
C10	H26	1.091849
C10	H28	1.089211
C10	H27	1.092185
C11	H31	1.092266
C11	H30	1.088394
C11	H29	1.091549
C12	H32	1.086434
C12	C14	1.337267
C14	C15	1.499895
C14	C16	1.498239
C15	H33	1.093537
C15	H35	1.093443
C15	H34	1.090154
C16	H38	1.093519
C16	H37	1.088394
C16	H36	1.093156
C17	H40	1.087532
C17	H39	1.087563
C18	C20	1.506631
C20	H42	1.094489
C20	H41	1.092207
C21	C22	1.462515
C21	H43	1.091210
C21	H44	1.090252
C22	C23	1.201251
C23	H45	1.067230

Solvation input


CPCM Dielectric	-0.04447221Eh
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	-1071.54615950	Eh
Nuclear Repulsion	1992.98753028	Eh
Electronic Energy	-3064.53368979	Eh
One Electron Energy	-5418.24753092	Eh
Two Electron Energy	2353.71384114	Eh
Potential Energy	-2138.40858715	Eh
Kinetic Energy	1066.86242765	Eh
Virial Ratio	2.00439019
Dispersion correction	-0.023403782	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.62827	28.37490	0.74663
y	-12.40951	10.10629	-2.30322
z	-0.67431	0.10790	-0.56641
μ [Debye]			6.32038

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.5461595	Eh
Final Single Point Energy	-1071.56956329
CPCM Dielectric	-0.04447221	Eh
Nuclear Repulsion	1992.98753028	Eh
Dispersion correction	-0.023403782	Eh

Report data

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