Cyhalothrin_CONF305_octanol

Title:	Cyhalothrin_CONF305_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455943
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_CONF305_octanol
Cl	2.707603	0.378754	1.568631
F	4.651595	-2.977180	1.712720
F	4.229665	-1.561223	3.275513
F	5.410671	-0.965820	1.586730
O	-1.632929	-1.306896	0.012665
O	-2.121327	-3.436500	-0.427966
O	-2.238613	3.820154	-0.171887
N	-4.430112	-1.220457	-1.907916
C	0.897212	-2.069901	-1.676623
C	1.167077	-1.670859	-0.247889
C	0.142585	-2.744442	-0.553641
C	0.217440	-1.051912	-2.559728
C	1.886293	-2.931251	-2.422564
C	2.395587	-2.057583	0.446522
C	-1.304607	-2.557467	-0.325629
C	3.113293	-1.269696	1.239378
C	-3.000651	-1.016719	0.274153
C	4.354533	-1.700675	1.951965
C	-3.037114	0.385003	0.823951
C	-3.790259	-1.141977	-0.957345
C	-2.661039	1.447975	0.008843
C	-3.362431	0.589184	2.155047
C	-2.588104	2.722445	0.550108
C	-3.305256	1.875484	2.677344
C	-2.911409	2.939554	1.886876
C	-1.521136	3.686527	-1.334345
C	-2.043303	4.261876	-2.481665
C	-0.284786	3.052764	-1.350317
C	-1.315097	4.205662	-3.662482
C	0.426105	2.992553	-2.540092
C	-0.083817	3.567024	-3.697716
H	0.765168	-0.703365	0.026517
H	0.444182	-3.769186	-0.365573
H	-0.400770	-0.343593	-2.011031
H	0.971393	-0.474215	-3.097276
H	-0.411545	-1.544425	-3.303761
H	2.312081	-3.725098	-1.810060
H	1.398463	-3.406978	-3.275075
H	2.708424	-2.324865	-2.807001
H	2.743841	-3.074452	0.310153
H	-3.414291	-1.719427	1.003907
H	-2.424501	1.276733	-1.034796
H	-3.649389	-0.244646	2.782654
H	-3.555996	2.047322	3.715683
H	-2.853486	3.939935	2.297208
H	-3.007116	4.754218	-2.448424
H	0.123099	2.612672	-0.448084
H	-1.719279	4.658811	-4.558428
H	1.389677	2.499776	-2.557534
H	0.478676	3.520155	-4.620890

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	1.729271
F2	C18	1.332272
F3	C18	1.336719
F4	C18	1.337474
O5	C17	1.422407
O5	C15	1.336475
O6	C15	1.204244
O7	C26	1.372566
O7	C23	1.359554
N8	C20	1.148545
C9	C13	1.508852
C9	C11	1.511806
C9	C10	1.507761
C9	C12	1.509393
C10	C14	1.463215
C10	C11	1.515140
C10	H32	1.082993
C11	H33	1.084634
C11	C15	1.476927
C12	H35	1.091392
C12	H34	1.088562
C12	H36	1.091685
C13	H39	1.091510
C13	H37	1.089334
C13	H38	1.091361
C14	H40	1.083467
C14	C16	1.328340
C16	C18	1.494724
C17	C19	1.506131
C17	H41	1.094275
C17	C20	1.468250
C19	C22	1.385402
C19	C21	1.391310
C21	H42	1.083723
C21	C23	1.386564
C22	H43	1.082362
C22	C24	1.389471
C23	C25	1.392340
C24	C25	1.382823
C24	H44	1.081918
C25	H45	1.082816
C26	C28	1.389414
C26	C27	1.385651
C27	H46	1.082793
C27	C29	1.388443
C28	C30	1.387284
C28	H47	1.083548
C29	H48	1.082325
C29	C31	1.387498
C30	C31	1.389291
C30	H49	1.082407
C31	H50	1.082056

Solvation input


CPCM Dielectric	-0.03603340Eh
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	-1928.18858116	Eh
Nuclear Repulsion	3230.40626838	Eh
Electronic Energy	-5158.59484954	Eh
One Electron Energy	-9066.98416099	Eh
Two Electron Energy	3908.38931145	Eh
Potential Energy	-3849.81133278	Eh
Kinetic Energy	1921.62275161	Eh
Virial Ratio	2.00341682
Dispersion correction	-0.027302960	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.64844	25.57562	0.92718
y	7.71460	-7.36453	0.35007
z	-28.44487	28.59440	0.14953
μ [Debye]			2.54760

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18858116	Eh
Final Single Point Energy	-1928.21588412
CPCM Dielectric	-0.0360334	Eh
Nuclear Repulsion	3230.40626838	Eh
Dispersion correction	-0.027302960	Eh

Report data

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