Cyfluthrin_CONF283_octanol

Title:	Cyfluthrin_CONF283_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455107
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_CONF283_octanol
Cl	-2.727659	3.281163	-2.536076
Cl	-5.359186	4.090144	-1.661386
F	4.472879	-1.963807	2.586283
O	0.056485	0.622469	-0.968854
O	0.857541	2.575668	-0.234005
O	2.220701	-3.159890	1.940170
N	0.961486	-1.385613	-3.433793
C	-1.662682	2.485457	1.625797
C	-1.946712	3.358440	0.453283
C	-1.414166	1.963020	0.214903
C	-2.817265	1.833686	2.346958
C	-0.513197	2.834690	2.537411
C	-3.330995	3.685340	0.044842
C	-0.056975	1.797286	-0.323832
C	-3.749300	3.681191	-1.212363
C	1.347675	0.289961	-1.466792
C	2.209477	-0.322943	-0.391706
C	1.113194	-0.651737	-2.563774
C	1.784364	-1.485160	0.245325
C	3.395104	0.289782	-0.017520
C	2.560573	-2.047816	1.243233
C	4.168922	-0.259295	0.995879
C	3.745926	-1.416902	1.608647
C	1.589307	-4.206809	1.318585
C	0.633763	-4.883628	2.061855
C	1.918861	-4.621386	0.034487
C	-0.002366	-5.986055	1.510254
C	1.263621	-5.717649	-0.508173
C	0.302093	-6.402925	0.221904
H	-1.226010	4.153906	0.278387
H	-2.129873	1.225080	-0.128612
H	-3.229319	2.509762	3.098803
H	-3.627696	1.548006	1.675414
H	-2.483504	0.931600	2.862450
H	-0.886124	3.424301	3.376936
H	-0.051574	1.935139	2.948693
H	0.262129	3.421180	2.050564
H	-4.041884	3.969214	0.812700
H	1.845801	1.165038	-1.895086
H	0.850516	-1.957014	-0.038356
H	3.722030	1.196473	-0.509356
H	5.095605	0.207453	1.303333
H	0.396737	-4.551975	3.065099
H	2.675783	-4.106307	-0.543842
H	-0.745179	-6.515420	2.092801
H	1.514471	-6.038028	-1.511195
H	-0.202196	-7.257902	-0.208576

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	1.719299
Cl2	C15	1.720639
F3	C23	1.335417
O4	C14	1.345036
O4	C16	1.423262
O5	C14	1.204279
O6	C21	1.355707
O6	C24	1.371519
N7	C18	1.148269
C8	C9	1.489148
C8	C12	1.508085
C8	C11	1.509285
C8	C10	1.524901
C9	C13	1.479840
C9	H30	1.087551
C9	C10	1.512490
C10	H31	1.083879
C10	C14	1.469582
C11	H34	1.091278
C11	H33	1.090588
C11	H32	1.091851
C12	H35	1.091567
C12	H37	1.087254
C12	H36	1.091531
C13	C15	1.324976
C13	H38	1.084229
C16	C17	1.508033
C16	H39	1.094223
C16	C18	1.464632
C17	C19	1.391861
C17	C20	1.386059
C19	C21	1.383800
C19	H40	1.084063
C20	C22	1.388257
C20	H41	1.082068
C21	C23	1.391633
C22	C23	1.376395
C22	H42	1.082184
C24	C25	1.386939
C24	C26	1.389024
C25	H43	1.082901
C25	C27	1.387180
C26	H44	1.082914
C26	C28	1.387664
C27	C29	1.387920
C27	H45	1.082294
C28	C29	1.388219
C28	H46	1.082415
C29	H47	1.081946

Solvation input


CPCM Dielectric	-0.03044749Eh
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	-2149.93712750	Eh
Nuclear Repulsion	2929.14790681	Eh
Electronic Energy	-5079.08503430	Eh
One Electron Energy	-8771.76599205	Eh
Two Electron Energy	3692.68095775	Eh
Potential Energy	-4293.41241125	Eh
Kinetic Energy	2143.47528375	Eh
Virial Ratio	2.00301466
Dispersion correction	-0.024545079	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.06447	-5.56639	-0.50192
y	-12.86161	13.51246	0.65085
z	20.71706	-19.12242	1.59464
μ [Debye]			4.55996

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.9371275	Eh
Final Single Point Energy	-2149.96167257
CPCM Dielectric	-0.03044749	Eh
Nuclear Repulsion	2929.14790681	Eh
Dispersion correction	-0.024545079	Eh

Report data

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