Imiprothrin_RR_CONF141_octanol

Title:	Imiprothrin_RR_CONF141_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418638
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_CONF141_octanol
O	0.354927	0.904317	0.922489
O	-0.662640	-0.731948	2.069248
O	3.625832	2.447023	0.389351
O	1.751853	-1.630810	-0.397005
N	2.523577	0.430069	0.310480
N	3.294117	-0.397847	-1.585570
C	-2.600485	-0.511701	-0.423384
C	-3.254639	0.048566	0.804754
C	-1.868186	0.518968	0.423118
C	-3.047497	-0.047539	-1.788092
C	-2.161456	-1.955538	-0.408919
C	-4.369370	1.014847	0.739454
C	-0.700788	0.137201	1.235132
C	-5.524848	0.947386	1.408262
C	-6.557785	2.023586	1.256772
C	-5.904162	-0.152667	2.352657
C	1.637946	0.563355	1.423454
C	3.400179	1.385271	-0.133870
C	2.455850	-0.660781	-0.563616
C	4.022918	0.827972	-1.388582
C	3.608217	-1.345347	-2.623518
C	4.812261	-2.122800	-2.336225
C	5.806211	-2.754436	-2.101218
H	-3.273209	-0.638756	1.643795
H	-1.798787	1.503912	-0.026052
H	-3.938589	-0.594257	-2.103976
H	-3.282445	1.015614	-1.822440
H	-2.266963	-0.234015	-2.528444
H	-2.945860	-2.580077	-0.841249
H	-1.260286	-2.098440	-1.009475
H	-1.961468	-2.335041	0.590838
H	-4.218963	1.868075	0.084102
H	-6.792849	2.481227	2.221801
H	-6.233168	2.815561	0.581555
H	-7.497201	1.616783	0.872521
H	-6.886920	-0.555697	2.094746
H	-5.202758	-0.984928	2.364449
H	-5.988017	0.227141	3.374822
H	1.995180	1.368771	2.061839
H	1.615701	-0.361548	1.995734
H	3.900340	1.522908	-2.222354
H	5.093347	0.659412	-1.233977
H	3.732242	-0.807144	-3.565331
H	2.758820	-2.015857	-2.759341
H	6.689583	-3.315566	-1.892267

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	C17	1.418929
O1	C13	1.341919
O2	C13	1.205249
O3	C18	1.204988
O4	C19	1.210094
N5	C18	1.370507
N5	C17	1.428572
N5	C19	1.399494
N6	C19	1.347671
N6	C21	1.440052
N6	C20	1.439648
C7	C8	1.500047
C7	C11	1.509179
C7	C10	1.509203
C7	C9	1.521547
C8	C9	1.513002
C8	C12	1.476682
C8	H24	1.084779
C9	H25	1.084751
C9	C13	1.472390
C10	H26	1.092121
C10	H28	1.091846
C10	H27	1.089346
C11	H31	1.087902
C11	H29	1.091901
C11	H30	1.092335
C12	H32	1.086327
C12	C14	1.336781
C14	C15	1.499371
C14	C16	1.498625
C15	H35	1.093453
C15	H33	1.093605
C15	H34	1.090192
C16	H37	1.088469
C16	H36	1.093053
C16	H38	1.093667
C17	H40	1.087862
C17	H39	1.088047
C18	C20	1.507544
C20	H41	1.092308
C20	H42	1.094593
C21	H43	1.091813
C21	H44	1.090645
C21	C22	1.461743
C22	C23	1.200887
C23	H45	1.067180

Solvation input


CPCM Dielectric	-0.04201167Eh
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	-1071.54780125	Eh
Nuclear Repulsion	1916.01587168	Eh
Electronic Energy	-2987.56367292	Eh
One Electron Energy	-5264.57520364	Eh
Two Electron Energy	2277.01153072	Eh
Potential Energy	-2138.41835544	Eh
Kinetic Energy	1066.87055420	Eh
Virial Ratio	2.00438408
Dispersion correction	-0.020538772	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.41682	35.93760	0.52079
y	-0.67365	1.09956	0.42590
z	-2.09614	0.07597	-2.02018
μ [Debye]			5.41213

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54780125	Eh
Final Single Point Energy	-1071.56834002
CPCM Dielectric	-0.04201167	Eh
Nuclear Repulsion	1916.01587168	Eh
Dispersion correction	-0.020538772	Eh

Report data

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