Cyfluthrin_CONF76_octanol

Title:	Cyfluthrin_CONF76_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455178
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_CONF76_octanol
Cl	-2.975614	5.765468	0.826474
Cl	-4.843695	5.687770	-1.370536
F	2.711416	-3.210974	2.625678
O	0.600824	1.021963	-1.471464
O	0.560044	2.158253	0.452097
O	0.903131	-3.625559	0.612304
N	2.894615	-0.031131	-3.589253
C	-2.489901	1.317962	0.216506
C	-2.314390	2.792619	-0.008664
C	-1.463664	1.811768	-0.787933
C	-3.682991	0.594963	-0.359986
C	-2.050272	0.758779	1.547286
C	-3.309218	3.589103	-0.736356
C	-0.022123	1.717197	-0.503951
C	-3.656369	4.838528	-0.454525
C	1.979958	0.744209	-1.267346
C	2.197146	-0.328581	-0.227912
C	2.475889	0.309395	-2.575828
C	1.488843	-1.523290	-0.311762
C	3.091279	-0.118991	0.809725
C	1.661607	-2.497686	0.653370
C	3.282843	-1.099288	1.773447
C	2.559764	-2.267733	1.692218
C	1.512809	-4.853032	0.560343
C	2.774978	-5.044735	0.016373
C	0.779729	-5.924155	1.051994
C	3.307109	-6.326973	-0.015360
C	1.322261	-7.198509	1.005885
C	2.589986	-7.406767	0.478415
H	-1.793409	3.308591	0.789915
H	-1.730880	1.650247	-1.826185
H	-3.483716	-0.477270	-0.403534
H	-4.562220	0.742157	0.270259
H	-3.936070	0.916984	-1.369274
H	-1.689272	-0.266086	1.438153
H	-1.267824	1.344304	2.025687
H	-2.901738	0.736493	2.230369
H	-3.808306	3.127835	-1.580187
H	2.531690	1.650186	-0.994811
H	0.789688	-1.707070	-1.119473
H	3.640895	0.810656	0.878409
H	3.973050	-0.947412	2.593173
H	3.345636	-4.217333	-0.386840
H	-0.205097	-5.757827	1.469999
H	4.293051	-6.476751	-0.436053
H	0.750910	-8.031867	1.393616
H	3.013499	-8.401813	0.450955

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	1.721512
Cl2	C15	1.723378
F3	C23	1.335683
O4	C14	1.344431
O4	C16	1.421556
O5	C14	1.203111
O6	C24	1.371531
O6	C21	1.359805
N7	C18	1.148181
C8	C11	1.509481
C8	C12	1.508952
C8	C9	1.502038
C8	C10	1.518520
C9	H30	1.084148
C9	C13	1.467517
C9	C10	1.514286
C10	C14	1.472287
C10	H31	1.084187
C11	H33	1.091750
C11	H32	1.091463
C11	H34	1.089224
C12	H36	1.088086
C12	H35	1.092053
C12	H37	1.091830
C13	H38	1.083470
C13	C15	1.327029
C16	C18	1.465311
C16	H39	1.095207
C16	C17	1.509461
C17	C19	1.391421
C17	C20	1.385674
C19	H40	1.083969
C19	C21	1.382308
C20	C22	1.387962
C20	H41	1.082145
C21	C23	1.392397
C22	C23	1.376483
C22	H42	1.082314
C24	C26	1.387959
C24	C25	1.387705
C25	C27	1.388634
C25	H43	1.082971
C26	C28	1.385801
C26	H44	1.082717
C27	C29	1.387096
C27	H45	1.082357
C28	C29	1.388785
C28	H46	1.082249
C29	H47	1.081773

Solvation input


CPCM Dielectric	-0.03259691Eh
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	-2149.93956637	Eh
Nuclear Repulsion	2870.35128904	Eh
Electronic Energy	-5020.29085541	Eh
One Electron Energy	-8653.89800578	Eh
Two Electron Energy	3633.60715037	Eh
Potential Energy	-4293.40361325	Eh
Kinetic Energy	2143.46404688	Eh
Virial Ratio	2.00302105
Dispersion correction	-0.023962006	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.50396	-5.89236	-0.38840
y	-33.09094	32.39047	-0.70047
z	3.05448	-2.34317	0.71131
μ [Debye]			2.72278

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93956637	Eh
Final Single Point Energy	-2149.96352837
CPCM Dielectric	-0.03259691	Eh
Nuclear Repulsion	2870.35128904	Eh
Dispersion correction	-0.023962006	Eh

Report data

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