Cyhalothrin_CONF50_octanol

Title:	Cyhalothrin_CONF50_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455973
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_CONF50_octanol
Cl	2.040586	-0.262103	-1.943482
F	3.892691	1.224338	-0.339950
F	4.853892	-0.693118	-0.362550
F	3.895561	0.003178	1.433596
O	-2.302074	-2.165245	-0.091978
O	-2.421685	-1.995531	2.129139
O	-1.021296	2.610227	-1.055063
N	-4.393796	-1.919095	-2.634572
C	0.341582	-3.665280	0.327442
C	0.586936	-2.205553	0.054934
C	-0.358009	-2.628992	1.172940
C	-0.398960	-4.462647	-0.718509
C	1.396984	-4.478831	1.038498
C	1.827271	-1.524337	0.429865
C	-1.782619	-2.251441	1.141466
C	2.505094	-0.671729	-0.331472
C	-3.536498	-1.468056	-0.208845
C	3.787718	-0.028184	0.103671
C	-3.330863	0.013032	0.010668
C	-4.004284	-1.735956	-1.569891
C	-2.278033	0.651874	-0.637419
C	-4.142149	0.713314	0.888880
C	-2.045938	1.991577	-0.390078
C	-3.904884	2.063310	1.114837
C	-2.854068	2.708304	0.484173
C	0.085764	2.995650	-0.352335
C	0.427535	2.460813	0.884376
C	0.892601	3.954789	-0.953790
C	1.579179	2.908003	1.520104
C	2.041082	4.384365	-0.308255
C	2.387550	3.871037	0.935325
H	0.106734	-1.835006	-0.842605
H	0.039170	-2.533280	2.177451
H	-1.046180	-3.861419	-1.351967
H	0.320986	-4.959075	-1.371353
H	-1.006969	-5.239212	-0.250642
H	0.951123	-5.379129	1.464625
H	2.171319	-4.793258	0.336680
H	1.881481	-3.940740	1.852344
H	2.220067	-1.723541	1.420059
H	-4.289950	-1.860116	0.481657
H	-1.633130	0.119421	-1.327090
H	-4.952285	0.209957	1.401285
H	-4.537499	2.613753	1.798435
H	-2.663070	3.758474	0.667114
H	-0.184093	1.703726	1.358428
H	0.618482	4.359526	-1.920365
H	1.839595	2.494279	2.485947
H	2.664295	5.132842	-0.780766
H	3.281692	4.214218	1.438720

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	1.726887
F2	C18	1.332903
F3	C18	1.340234
F4	C18	1.334659
O5	C15	1.341137
O5	C17	1.422509
O6	C15	1.203907
O7	C26	1.366733
O7	C23	1.369242
N8	C20	1.148392
C9	C10	1.505079
C9	C13	1.510410
C9	C11	1.509367
C9	C12	1.509374
C10	H32	1.083271
C10	C14	1.463919
C10	C11	1.523863
C11	C15	1.474127
C11	H33	1.084414
C12	H34	1.087032
C12	H36	1.091617
C12	H35	1.091315
C13	H38	1.091333
C13	H37	1.091289
C13	H39	1.089323
C14	H40	1.083723
C14	C16	1.328916
C16	C18	1.499541
C17	C19	1.511322
C17	C20	1.463913
C17	H41	1.094620
C19	C21	1.391613
C19	C22	1.385582
C21	H42	1.083998
C21	C23	1.381973
C22	C24	1.389187
C22	H43	1.082704
C23	C25	1.389635
C24	H44	1.081894
C24	C25	1.384907
C25	H45	1.082961
C26	C27	1.390076
C26	C28	1.390209
C27	C29	1.389393
C27	H46	1.082587
C28	C30	1.385734
C28	H47	1.083153
C29	C31	1.386674
C29	H48	1.082514
C30	H49	1.082534
C30	C31	1.389258
C31	H50	1.081975

Solvation input


CPCM Dielectric	-0.03517704Eh
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	-1928.18438318	Eh
Nuclear Repulsion	3371.40058745	Eh
Electronic Energy	-5299.58497063	Eh
One Electron Energy	-9349.82478105	Eh
Two Electron Energy	4050.23981043	Eh
Potential Energy	-3849.79372035	Eh
Kinetic Energy	1921.60933717	Eh
Virial Ratio	2.00342164
Dispersion correction	-0.030470083	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.29440	19.47875	0.18435
y	-10.39452	9.65640	-0.73812
z	10.75899	-8.89777	1.86122
μ [Debye]			5.11081

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18438318	Eh
Final Single Point Energy	-1928.21485326
CPCM Dielectric	-0.03517704	Eh
Nuclear Repulsion	3371.40058745	Eh
Dispersion correction	-0.030470083	Eh

Report data

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