Cyfluthrin_CONF382_octanol

Title:	Cyfluthrin_CONF382_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455145
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H18Cl2FNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cyfluthrin_CONF382_octanol
Cl	-0.241042	4.240609	-1.940582
Cl	-2.001453	5.606332	-3.780688
F	2.986252	-4.307760	-1.766108
O	-0.495299	0.558186	-0.072182
O	-1.015769	2.034852	1.516025
O	2.578599	-4.414496	0.829641
N	2.417473	1.919122	1.030468
C	-3.700754	2.264104	-0.153801
C	-2.791455	3.405816	-0.443145
C	-2.251299	1.995739	-0.540287
C	-4.716502	1.857558	-1.193428
C	-4.171069	2.049695	1.262680
C	-2.907393	4.219780	-1.672825
C	-1.228200	1.570718	0.424783
C	-1.859221	4.627893	-2.373858
C	0.576034	0.081607	0.723950
C	1.196224	-1.103714	0.026833
C	1.588783	1.134315	0.899282
C	1.555264	-2.209520	0.787334
C	1.444263	-1.073476	-1.338549
C	2.158437	-3.302584	0.182076
C	2.048927	-2.162170	-1.947237
C	2.395884	-3.256992	-1.187557
C	2.068255	-4.739698	2.063149
C	2.973915	-4.985651	3.082727
C	0.702450	-4.882584	2.267453
C	2.503750	-5.387294	4.325762
C	0.246199	-5.269412	3.519035
C	1.141346	-5.523947	4.550237
H	-2.446208	3.957477	0.428312
H	-2.116417	1.597983	-1.539622
H	-4.348965	1.980294	-2.212996
H	-4.991423	0.809015	-1.067844
H	-5.627111	2.451722	-1.093467
H	-3.478091	2.433406	2.008453
H	-5.124181	2.561181	1.411496
H	-4.333225	0.989102	1.463346
H	-3.893245	4.522958	-2.007119
H	0.227554	-0.206502	1.720524
H	1.367110	-2.210886	1.853953
H	1.178168	-0.212900	-1.937713
H	2.249678	-2.162217	-3.010626
H	4.035604	-4.872341	2.902650
H	0.000050	-4.698836	1.463781
H	3.209090	-5.586673	5.122128
H	-0.817841	-5.379260	3.684355
H	0.778095	-5.832208	5.521779

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C15	1.719366
Cl2	C15	1.719518
F3	C23	1.336925
O4	C14	1.345117
O4	C16	1.417289
O5	C14	1.204723
O6	C21	1.353597
O6	C24	1.373954
N7	C18	1.148851
C8	C12	1.507841
C8	C9	1.487969
C8	C10	1.523913
C8	C11	1.509254
C9	H30	1.087641
C9	C13	1.479220
C9	C10	1.513117
C10	H31	1.084008
C10	C14	1.469263
C11	H32	1.090718
C11	H33	1.091236
C11	H34	1.091894
C12	H35	1.087948
C12	H36	1.091873
C12	H37	1.091521
C13	H38	1.084239
C13	C15	1.325394
C16	H39	1.094351
C16	C17	1.508507
C16	C18	1.471257
C17	C19	1.389273
C17	C20	1.388058
C19	C21	1.387423
C19	H40	1.083088
C20	C22	1.386136
C20	H41	1.081848
C21	C23	1.390811
C22	H42	1.082172
C22	C23	1.377000
C24	C25	1.385732
C24	C26	1.388373
C25	C27	1.388347
C25	H43	1.082797
C26	C28	1.387176
C26	H44	1.083059
C27	C29	1.387519
C27	H45	1.082338
C28	C29	1.389048
C28	H46	1.082395
C29	H47	1.082067

Solvation input


CPCM Dielectric	-0.03390058Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2149.93699209	Eh
Nuclear Repulsion	2876.91300836	Eh
Electronic Energy	-5026.85000045	Eh
One Electron Energy	-8667.28096688	Eh
Two Electron Energy	3640.43096643	Eh
Potential Energy	-4293.40472524	Eh
Kinetic Energy	2143.46773315	Eh
Virial Ratio	2.00301813
Dispersion correction	-0.023778109	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.10717	19.18316	-2.92401
y	-18.69224	17.29379	-1.39846
z	23.50742	-23.36800	0.13942
μ [Debye]			8.24615

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93699209	Eh
Final Single Point Energy	-2149.96077019
CPCM Dielectric	-0.03390058	Eh
Nuclear Repulsion	2876.91300836	Eh
Dispersion correction	-0.023778109	Eh

Report data

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