Imiprothrin_RR_CONF140_octanol

Title:	Imiprothrin_RR_CONF140_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418639
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_CONF140_octanol
O	0.477681	1.435283	1.098882
O	-0.206984	1.599700	-1.023361
O	2.784354	1.430505	-2.056820
O	2.178643	-1.050260	1.719861
N	2.329480	0.478118	-0.009291
N	2.807954	-1.638547	-0.416799
C	-3.014913	2.024118	0.337838
C	-2.898364	0.599760	-0.111278
C	-1.794051	1.206479	0.731845
C	-3.964052	2.364094	1.461135
C	-2.908492	3.116795	-0.696314
C	-3.715079	-0.492113	0.466013
C	-0.464433	1.436445	0.143615
C	-4.601919	-1.243356	-0.193974
C	-5.351087	-2.339798	0.501594
C	-4.941113	-1.077346	-1.643502
C	1.831221	1.606887	0.717195
C	2.725673	0.477627	-1.322958
C	2.421756	-0.796193	0.562397
C	3.099223	-0.946995	-1.645283
C	3.142182	-3.021267	-0.192040
C	4.571826	-3.227616	0.033589
C	5.749366	-3.388760	0.205800
H	-2.642699	0.490644	-1.160628
H	-1.771878	0.901752	1.772540
H	-3.980718	1.608276	2.245880
H	-3.687185	3.313261	1.924246
H	-4.982282	2.467653	1.079915
H	-2.461629	4.018861	-0.273333
H	-2.325509	2.829339	-1.568067
H	-3.907439	3.382044	-1.047825
H	-3.567903	-0.694221	1.523213
H	-5.162450	-3.306225	0.026094
H	-5.077372	-2.425084	1.553386
H	-6.430670	-2.175676	0.446170
H	-6.003043	-0.844816	-1.759745
H	-4.378238	-0.288756	-2.139697
H	-4.770364	-2.007488	-2.192001
H	1.974912	2.500854	0.111158
H	2.375332	1.722745	1.651324
H	2.504716	-1.319525	-2.482706
H	4.156401	-1.006734	-1.919476
H	2.819039	-3.606201	-1.055605
H	2.572834	-3.390217	0.661931
H	6.793836	-3.540124	0.365921

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	1.341684
O1	C17	1.416758
O2	C13	1.206136
O3	C18	1.204148
O4	C19	1.209701
N5	C19	1.399718
N5	C18	1.372112
N5	C17	1.431839
N6	C19	1.348159
N6	C21	1.440187
N6	C20	1.439533
C7	C9	1.521275
C7	C10	1.509386
C7	C8	1.498027
C7	C11	1.508224
C8	C9	1.516071
C8	H24	1.085544
C8	C12	1.480701
C9	C13	1.472000
C9	H25	1.084618
C10	H27	1.091808
C10	H28	1.092175
C10	H26	1.089662
C11	H31	1.091701
C11	H29	1.091935
C11	H30	1.087407
C12	H32	1.086361
C12	C14	1.336576
C14	C16	1.497913
C14	C15	1.499084
C15	H33	1.093465
C15	H34	1.090165
C15	H35	1.093393
C16	H38	1.093239
C16	H36	1.093288
C16	H37	1.088537
C17	H40	1.087234
C17	H39	1.089543
C18	C20	1.507641
C20	H42	1.093790
C20	H41	1.092472
C21	C22	1.461975
C21	H44	1.090664
C21	H43	1.091931
C22	C23	1.200927
C23	H45	1.067458

Solvation input


CPCM Dielectric	-0.04340064Eh
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	-1071.54779175	Eh
Nuclear Repulsion	1934.61035964	Eh
Electronic Energy	-3006.15815138	Eh
One Electron Energy	-5301.95154848	Eh
Two Electron Energy	2295.79339710	Eh
Potential Energy	-2138.41161211	Eh
Kinetic Energy	1066.86382036	Eh
Virial Ratio	2.00439041
Dispersion correction	-0.020630565	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.23875	34.91524	-0.32351
y	-0.75622	-0.50471	-1.26093
z	-0.79476	0.68434	-0.11043
μ [Debye]			3.32072

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54779175	Eh
Final Single Point Energy	-1071.56842231
CPCM Dielectric	-0.04340064	Eh
Nuclear Repulsion	1934.61035964	Eh
Dispersion correction	-0.020630565	Eh

Report data

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