Imiprothrin_RS_CONF5_octanol

Title:	Imiprothrin_RS_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418399
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_CONF5_octanol
O	0.903793	1.776622	-0.949400
O	1.156586	0.971447	1.118313
O	-1.560281	2.271202	2.044071
O	-1.722454	0.876644	-2.294915
N	-1.343226	1.762956	-0.193308
N	-3.051092	0.392340	-0.474048
C	3.885745	-0.133211	0.150268
C	2.904896	-1.159739	-0.294211
C	2.665391	0.317629	-0.631970
C	5.182748	-0.043939	-0.620242
C	4.054852	0.200941	1.611910
C	2.025846	-1.898729	0.644892
C	1.532233	1.028288	-0.025614
C	0.853384	-2.443569	0.309934
C	0.032135	-3.199748	1.308106
C	0.255221	-2.328777	-1.057693
C	-0.202902	2.557613	-0.542132
C	-1.905747	1.676873	1.055252
C	-2.026241	0.976640	-1.127714
C	-3.054664	0.709780	0.929269
C	-3.932356	-0.584105	-1.059494
C	-3.657882	-1.937946	-0.581263
C	-3.433900	-3.043473	-0.168025
H	3.197710	-1.724583	-1.175555
H	2.847763	0.586537	-1.665723
H	5.050227	-0.286411	-1.675671
H	5.606767	0.960407	-0.560049
H	5.918711	-0.739820	-0.211969
H	4.385679	1.234200	1.733593
H	3.155881	0.071224	2.207014
H	4.827806	-0.440467	2.040792
H	2.378569	-2.018592	1.664936
H	-0.177920	-4.214778	0.959954
H	0.526054	-3.272002	2.277442
H	-0.937441	-2.717111	1.461074
H	0.019548	-3.316340	-1.463408
H	-0.690708	-1.782613	-1.019635
H	0.900767	-1.820281	-1.771662
H	0.041782	3.196072	0.306509
H	-0.435208	3.185930	-1.398699
H	-2.875845	-0.168463	1.557538
H	-3.989526	1.176585	1.248742
H	-3.829490	-0.543910	-2.144391
H	-4.968311	-0.319724	-0.833937
H	-3.244150	-4.029874	0.193378

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	1.344738
O1	C17	1.414421
O2	C13	1.205367
O3	C18	1.204299
O4	C19	1.210225
N5	C18	1.372131
N5	C17	1.433003
N5	C19	1.399256
N6	C19	1.348705
N6	C20	1.438777
N6	C21	1.439728
C7	C11	1.508858
C7	C10	1.511248
C7	C9	1.518031
C7	C8	1.487745
C8	H24	1.086994
C8	C12	1.483492
C8	C9	1.534295
C9	C13	1.468588
C9	H25	1.083613
C10	H27	1.091845
C10	H28	1.092053
C10	H26	1.091002
C11	H29	1.091731
C11	H30	1.085875
C11	H31	1.092155
C12	H32	1.085942
C12	C14	1.335558
C14	C16	1.497124
C14	C15	1.497533
C15	H35	1.093808
C15	H33	1.093444
C15	H34	1.090316
C16	H38	1.088600
C16	H37	1.092943
C16	H36	1.093356
C17	H39	1.089813
C17	H40	1.087408
C18	C20	1.507034
C20	H41	1.094536
C20	H42	1.092674
C21	C22	1.461823
C21	H43	1.090504
C21	H44	1.092692
C22	C23	1.201301
C23	H45	1.067522

Solvation input


CPCM Dielectric	-0.04384876Eh
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	-1071.54434925	Eh
Nuclear Repulsion	2059.50182562	Eh
Electronic Energy	-3131.04617487	Eh
One Electron Energy	-5552.11012823	Eh
Two Electron Energy	2421.06395336	Eh
Potential Energy	-2138.41714834	Eh
Kinetic Energy	1066.87279909	Eh
Virial Ratio	2.00437873
Dispersion correction	-0.025654435	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.64022	-17.56110	-0.92088
y	-15.55068	14.71979	-0.83089
z	2.27543	-2.81851	-0.54309
μ [Debye]			3.44161

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54434925	Eh
Final Single Point Energy	-1071.57000369
CPCM Dielectric	-0.04384876	Eh
Nuclear Repulsion	2059.50182562	Eh
Dispersion correction	-0.025654435	Eh

Report data

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