Imiprothrin_RR_CONF27_octanol

Title:	Imiprothrin_RR_CONF27_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411777
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_CONF27_octanol
O	0.201383	1.353687	1.245486
O	0.075238	-0.876288	1.348202
O	3.213651	-1.074325	1.849981
O	1.928285	2.172498	-1.080252
N	2.395702	0.715190	0.652996
N	3.340381	0.366950	-1.314934
C	-2.115024	0.119238	-0.874747
C	-2.669276	-0.762278	0.200222
C	-1.803385	0.406131	0.586363
C	-3.023873	1.111730	-1.555778
C	-1.028500	-0.414010	-1.777150
C	-4.118346	-0.770084	0.533261
C	-0.439288	0.186151	1.102198
C	-4.628083	-0.847203	1.764975
C	-6.108384	-0.876101	1.994750
C	-3.790855	-0.919436	3.004492
C	1.561036	1.336166	1.638820
C	3.105126	-0.446804	0.828294
C	2.499160	1.193632	-0.656255
C	3.731438	-0.758451	-0.505899
C	3.485118	0.378192	-2.749021
C	2.559522	-0.546198	-3.403025
C	1.789813	-1.313777	-3.913645
H	-2.174864	-1.727873	0.283971
H	-2.297932	1.282244	0.993633
H	-3.548435	0.646095	-2.393243
H	-3.774984	1.524441	-0.881769
H	-2.445913	1.947793	-1.954493
H	-0.395606	0.397328	-2.142324
H	-0.387604	-1.147738	-1.288783
H	-1.470186	-0.901360	-2.649028
H	-4.807391	-0.740883	-0.306939
H	-6.419337	-0.060391	2.653111
H	-6.672035	-0.791585	1.065410
H	-6.411436	-1.802947	2.489405
H	-4.035586	-1.816779	3.579389
H	-2.721196	-0.938899	2.804246
H	-3.995839	-0.070262	3.662129
H	1.833488	2.381524	1.762425
H	1.704653	0.818519	2.586949
H	4.815881	-0.850994	-0.415562
H	3.334906	-1.704794	-0.887355
H	4.513405	0.115901	-3.004434
H	3.323369	1.392637	-3.114690
H	1.107190	-1.995201	-4.370879

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	1.339452
O1	C17	1.415512
O2	C13	1.205832
O3	C18	1.203912
O4	C19	1.209897
N5	C17	1.433223
N5	C19	1.397766
N5	C18	1.372677
N6	C19	1.350894
N6	C21	1.441416
N6	C20	1.440136
C7	C9	1.521272
C7	C10	1.508261
C7	C11	1.509708
C7	C8	1.496604
C8	H24	1.088040
C8	C12	1.486869
C8	C9	1.504677
C9	C13	1.474869
C9	H25	1.085366
C10	H28	1.091793
C10	H27	1.090315
C10	H26	1.092396
C11	H31	1.092139
C11	H30	1.089774
C11	H29	1.091868
C12	H32	1.087001
C12	C14	1.335252
C14	C15	1.498307
C14	C16	1.497522
C15	H35	1.093420
C15	H34	1.090192
C15	H33	1.093396
C16	H36	1.093446
C16	H37	1.088415
C16	H38	1.093436
C17	H40	1.089740
C17	H39	1.087328
C18	C20	1.506473
C20	H42	1.094674
C20	H41	1.092127
C21	H44	1.090401
C21	H43	1.091516
C21	C22	1.462514
C22	C23	1.200984
C23	H45	1.067415

Solvation input


CPCM Dielectric	-0.04210311Eh
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	-1071.54546431	Eh
Nuclear Repulsion	2009.67487926	Eh
Electronic Energy	-3081.22034357	Eh
One Electron Energy	-5452.24379224	Eh
Two Electron Energy	2371.02344867	Eh
Potential Energy	-2138.41983379	Eh
Kinetic Energy	1066.87436948	Eh
Virial Ratio	2.00437830
Dispersion correction	-0.024280871	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.15013	29.50385	0.35372
y	-3.84077	4.00988	0.16912
z	-1.23022	0.10737	-1.12284
μ [Debye]			3.02303

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54546431	Eh
Final Single Point Energy	-1071.56974519
CPCM Dielectric	-0.04210311	Eh
Nuclear Repulsion	2009.67487926	Eh
Dispersion correction	-0.024280871	Eh

Report data

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