Cyhalothrin_CONF86_octanol

Title:	Cyhalothrin_CONF86_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455994
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H19ClF3NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
Cyhalothrin_CONF86_octanol
Cl	5.060356	-1.827712	-1.258904
F	5.764571	-3.987482	0.703706
F	5.772403	-4.764807	-1.293082
F	4.237157	-5.375144	0.084271
O	-0.883054	-0.840178	0.866452
O	0.441798	0.394512	-0.440779
O	-3.679637	4.296138	-0.489556
N	-2.660557	-0.327669	3.606735
C	0.687297	-2.332006	-2.001833
C	1.920787	-2.101033	-1.172625
C	0.547956	-2.001780	-0.531490
C	0.357968	-1.306364	-3.058701
C	0.296802	-3.733984	-2.401923
C	2.791169	-3.203921	-0.762466
C	0.068636	-0.687025	-0.070117
C	4.119437	-3.187944	-0.757316
C	-1.461163	0.346318	1.385404
C	4.970067	-4.335721	-0.313528
C	-2.472866	0.971050	0.450195
C	-2.125500	-0.057273	2.627361
C	-2.569109	2.353642	0.408349
C	-3.318935	0.175318	-0.312456
C	-3.545859	2.943880	-0.384750
C	-4.264651	0.781581	-1.124846
C	-4.391821	2.161910	-1.158028
C	-3.519082	5.097093	0.609718
C	-2.906651	6.325504	0.406351
C	-3.994112	4.740321	1.866222
C	-2.764742	7.202046	1.472370
C	-3.832901	5.622191	2.925113
C	-3.217832	6.852584	2.736733
H	2.411085	-1.150783	-1.350893
H	0.249346	-2.833483	0.096528
H	0.778912	-1.623874	-4.014112
H	-0.722325	-1.217927	-3.188561
H	0.755279	-0.317666	-2.842386
H	0.430013	-4.463897	-1.604496
H	-0.755310	-3.758503	-2.690715
H	0.883346	-4.063715	-3.261284
H	2.306610	-4.112862	-0.426414
H	-0.691425	1.078614	1.651065
H	-1.888205	2.959824	0.994348
H	-3.251181	-0.904284	-0.277896
H	-4.925414	0.172402	-1.727394
H	-5.142132	2.632308	-1.780965
H	-2.549197	6.593283	-0.580100
H	-4.487699	3.789981	2.026872
H	-2.288333	8.160419	1.310785
H	-4.198338	5.342150	3.904704
H	-3.097104	7.534766	3.567878

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	C16	1.728337
F2	C18	1.336889
F3	C18	1.336931
F4	C18	1.332592
O5	C15	1.343998
O5	C17	1.418201
O6	C15	1.202648
O7	C26	1.369566
O7	C23	1.362895
N8	C20	1.148292
C9	C12	1.509095
C9	C11	1.513398
C9	C10	1.504138
C9	C13	1.509338
C10	C11	1.518410
C10	H32	1.084042
C10	C14	1.463611
C11	C15	1.473497
C11	H33	1.084115
C12	H36	1.087277
C12	H35	1.091658
C12	H34	1.091245
C13	H39	1.091448
C13	H38	1.091303
C13	H37	1.089224
C14	C16	1.328374
C14	H40	1.083468
C16	C18	1.495965
C17	C19	1.512762
C17	C20	1.465158
C17	H41	1.095139
C19	C21	1.386569
C19	C22	1.389481
C21	H42	1.083735
C21	C23	1.389758
C22	H43	1.082278
C22	C24	1.386330
C23	C25	1.387475
C24	C25	1.386572
C24	H44	1.082022
C25	H45	1.082724
C26	C28	1.389871
C26	C27	1.387596
C27	C29	1.387393
C27	H46	1.082850
C28	C30	1.387420
C28	H47	1.082859
C29	H48	1.082384
C29	C31	1.387814
C30	C31	1.388403
C30	H49	1.082389
C31	H50	1.082012

Solvation input


CPCM Dielectric	-0.03386073Eh
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	-1928.18985658	Eh
Nuclear Repulsion	3027.36916560	Eh
Electronic Energy	-4955.55902218	Eh
One Electron Energy	-8661.38673903	Eh
Two Electron Energy	3705.82771685	Eh
Potential Energy	-3849.80281294	Eh
Kinetic Energy	1921.61295636	Eh
Virial Ratio	2.00342259
Dispersion correction	-0.024232758	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.21989	45.09229	-1.12760
y	28.26947	-28.36175	-0.09227
z	-7.23512	5.90328	-1.33185
μ [Debye]			4.44183

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18985658	Eh
Final Single Point Energy	-1928.21408934
CPCM Dielectric	-0.03386073	Eh
Nuclear Repulsion	3027.3691656	Eh
Dispersion correction	-0.024232758	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License