Cyhalothrin_CONF350_octanol

Title:	Cyhalothrin_CONF350_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455954
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_CONF350_octanol
Cl	2.763563	-5.067897	-1.432177
F	5.421790	-4.475378	-2.778336
F	4.844192	-2.531798	-3.503738
F	3.757749	-4.286813	-4.119786
O	-0.468321	0.216751	-0.074409
O	-0.514748	-1.836921	0.797909
O	-3.979388	4.684121	1.110181
N	-3.246272	-1.343254	-1.281641
C	2.597016	-1.347502	0.995245
C	2.276435	-2.239046	-0.172074
C	1.550175	-0.916092	-0.008585
C	2.201614	-1.839531	2.365242
C	3.870273	-0.536319	1.004104
C	3.182926	-2.404475	-1.308992
C	0.109056	-0.936681	0.297340
C	3.447068	-3.555558	-1.917385
C	-1.864053	0.354808	0.152391
C	4.371257	-3.705191	-3.083857
C	-2.257867	1.752919	-0.253437
C	-2.613470	-0.623686	-0.648234
C	-2.920016	2.559230	0.660173
C	-1.968644	2.214426	-1.532946
C	-3.282928	3.849974	0.289715
C	-2.339790	3.500661	-1.886587
C	-2.989187	4.325120	-0.980144
C	-3.812322	4.637885	2.469070
C	-2.552499	4.598981	3.054427
C	-4.957433	4.702400	3.249631
C	-2.450108	4.616489	4.437857
C	-4.838759	4.733249	4.631983
C	-3.587954	4.684273	5.231587
H	1.685484	-3.110001	0.086331
H	1.856662	-0.112972	-0.669431
H	1.362541	-2.531465	2.350491
H	3.046233	-2.362925	2.816759
H	1.944304	-1.004560	3.019621
H	4.108044	-0.097659	0.035616
H	3.782619	0.284037	1.718632
H	4.716051	-1.153949	1.311303
H	3.669163	-1.514541	-1.690728
H	-2.108307	0.181824	1.204740
H	-3.152779	2.176821	1.646640
H	-1.462725	1.580747	-2.250693
H	-2.117467	3.872151	-2.878115
H	-3.274650	5.331947	-1.257763
H	-1.657995	4.561742	2.444864
H	-5.931582	4.736381	2.777626
H	-1.469911	4.585367	4.896109
H	-5.732244	4.789485	5.240480
H	-3.499435	4.702901	6.309868

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	1.729097
F2	C18	1.337965
F3	C18	1.332974
F4	C18	1.337096
O5	C15	1.342374
O5	C17	1.420762
O6	C15	1.204215
O7	C26	1.369901
O7	C23	1.361625
N8	C20	1.148660
C9	C13	1.509728
C9	C11	1.513164
C9	C12	1.508419
C9	C10	1.503415
C10	C14	1.463446
C10	H32	1.083771
C10	C11	1.518022
C11	C15	1.473376
C11	H33	1.084276
C12	H35	1.091417
C12	H34	1.087674
C12	H36	1.091603
C13	H38	1.091429
C13	H39	1.091411
C13	H37	1.089462
C14	C16	1.328497
C14	H40	1.083573
C16	C18	1.495718
C17	C19	1.508145
C17	H41	1.094085
C17	C20	1.469720
C19	C21	1.386817
C19	C22	1.390605
C21	C23	1.391030
C21	H42	1.083297
C22	H43	1.082896
C22	C24	1.384634
C23	C25	1.387296
C24	H44	1.081924
C24	C25	1.386754
C25	H45	1.082711
C26	C27	1.389716
C26	C28	1.387342
C27	H46	1.083093
C27	C29	1.387324
C28	H47	1.083010
C28	C30	1.387780
C29	C31	1.388991
C29	H48	1.082474
C30	C31	1.387961
C30	H49	1.082472
C31	H50	1.082069

Solvation input


CPCM Dielectric	-0.03625106Eh
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	-1928.19015732	Eh
Nuclear Repulsion	3006.32315910	Eh
Electronic Energy	-4934.51331641	Eh
One Electron Energy	-8619.24665358	Eh
Two Electron Energy	3684.73333717	Eh
Potential Energy	-3849.79605045	Eh
Kinetic Energy	1921.60589313	Eh
Virial Ratio	2.00342644
Dispersion correction	-0.023247648	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.04654	22.36043	1.31389
y	40.60249	-37.63438	2.96811
z	37.16689	-35.14505	2.02183
μ [Debye]			9.72010

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.19015732	Eh
Final Single Point Energy	-1928.21340496
CPCM Dielectric	-0.03625106	Eh
Nuclear Repulsion	3006.3231591	Eh
Dispersion correction	-0.023247648	Eh

Report data

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