Imiprothrin_RR_CONF44_octanol

Title:	Imiprothrin_RR_CONF44_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411751
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_CONF44_octanol
O	0.158609	1.079041	1.439510
O	-0.439293	-0.951991	0.719727
O	2.021984	2.307622	-0.637391
O	2.571820	-1.942115	0.915674
N	2.145161	0.286980	0.443548
N	2.990153	-0.995472	-1.140652
C	-2.387182	1.211866	-0.772561
C	-3.105451	0.114511	-0.052326
C	-2.008265	0.860543	0.658156
C	-3.068553	2.544597	-0.959255
C	-1.452436	0.852785	-1.901490
C	-4.520234	0.251722	0.383742
C	-0.718050	0.201897	0.932909
C	-5.028361	-0.251686	1.511309
C	-6.477642	-0.090289	1.854393
C	-4.217913	-1.011878	2.515263
C	1.489523	0.648560	1.665206
C	2.313397	1.137485	-0.615284
C	2.574799	-1.013458	0.142366
C	2.912605	0.316253	-1.726578
C	3.616304	-2.112125	-1.799608
C	5.051587	-1.913769	-1.990556
C	6.226803	-1.741445	-2.168604
H	-2.822339	-0.886207	-0.371807
H	-2.301360	1.596131	1.400352
H	-2.329191	3.340431	-1.068468
H	-3.684187	2.542338	-1.861519
H	-3.711684	2.807840	-0.119056
H	-1.998387	0.836200	-2.847039
H	-0.652544	1.590429	-1.998742
H	-0.992298	-0.127671	-1.779831
H	-5.188918	0.776478	-0.293497
H	-6.969725	-1.062132	1.947817
H	-6.599337	0.409651	2.819105
H	-7.017235	0.488693	1.104814
H	-4.212340	-0.496891	3.479951
H	-4.658166	-1.995891	2.697519
H	-3.183771	-1.163915	2.210959
H	1.987698	1.499814	2.122869
H	1.534509	-0.198676	2.349013
H	2.269952	0.340545	-2.610610
H	3.894721	0.710235	-2.004128
H	3.140546	-2.274110	-2.769980
H	3.437874	-3.012048	-1.210509
H	7.272284	-1.589560	-2.320338

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	1.339611
O1	C17	1.416893
O2	C13	1.206072
O3	C18	1.206081
O4	C19	1.208478
N5	C18	1.368498
N5	C17	1.432847
N5	C19	1.402298
N6	C19	1.348695
N6	C21	1.439862
N6	C20	1.438730
C7	C9	1.521170
C7	C10	1.508407
C7	C11	1.509029
C7	C8	1.496274
C8	C12	1.486806
C8	H24	1.087960
C8	C9	1.505047
C9	H25	1.085288
C9	C13	1.474435
C10	H26	1.091758
C10	H27	1.092287
C10	H28	1.090343
C11	H31	1.089872
C11	H29	1.091971
C11	H30	1.092430
C12	C14	1.335298
C12	H32	1.086812
C14	C15	1.498056
C14	C16	1.497545
C15	H35	1.090069
C15	H33	1.093322
C15	H34	1.093352
C16	H36	1.093556
C16	H38	1.088653
C16	H37	1.093308
C17	H39	1.087321
C17	H40	1.089690
C18	C20	1.506136
C20	H41	1.093209
C20	H42	1.093987
C21	H44	1.090292
C21	C22	1.461453
C21	H43	1.092798
C22	C23	1.201053
C23	H45	1.067297

Solvation input


CPCM Dielectric	-0.04146462Eh
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	-1071.54508482	Eh
Nuclear Repulsion	1975.10261564	Eh
Electronic Energy	-3046.64770046	Eh
One Electron Energy	-5382.79667365	Eh
Two Electron Energy	2336.14897319	Eh
Potential Energy	-2138.41675505	Eh
Kinetic Energy	1066.87167023	Eh
Virial Ratio	2.00438048
Dispersion correction	-0.023035955	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.80839	30.87510	0.06670
y	3.73729	-3.24147	0.49582
z	-1.03455	-0.11858	-1.15312
μ [Debye]			3.19496

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54508482	Eh
Final Single Point Energy	-1071.56812078
CPCM Dielectric	-0.04146462	Eh
Nuclear Repulsion	1975.10261564	Eh
Dispersion correction	-0.023035955	Eh

Report data

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