Cyhalothrin_CONF246_octanol

Title:	Cyhalothrin_CONF246_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455925
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_CONF246_octanol
Cl	2.870431	-5.309876	-1.412223
F	4.760925	-3.917855	-3.304988
F	5.768072	-4.535439	-1.512007
F	5.441647	-2.442137	-1.893466
O	-1.030503	-0.345176	-0.467040
O	-1.240428	-2.558332	-0.171301
O	-2.281201	4.453366	0.497295
N	-2.520391	0.186906	-3.403237
C	1.497016	-2.087478	1.357656
C	1.712631	-2.766777	0.032529
C	0.889696	-1.493370	0.106637
C	0.636017	-2.799063	2.371276
C	2.617461	-1.296163	1.986599
C	3.002501	-2.721783	-0.657333
C	-0.555330	-1.570244	-0.179719
C	3.575382	-3.736319	-1.295242
C	-2.399545	-0.204425	-0.819268
C	4.891348	-3.650908	-2.000751
C	-3.004047	0.963028	-0.080861
C	-2.454577	0.015087	-2.269175
C	-2.363774	2.195858	-0.080862
C	-4.208105	0.794785	0.587191
C	-2.941649	3.266492	0.585127
C	-4.779245	1.877290	1.241234
C	-4.159162	3.115943	1.242732
C	-2.397698	5.405120	1.475377
C	-2.291536	5.093746	2.825343
C	-2.557300	6.719107	1.060292
C	-2.361659	6.115041	3.761577
C	-2.610843	7.731763	2.007460
C	-2.520996	7.434913	3.360057
H	1.134853	-3.673120	-0.105052
H	1.368149	-0.586127	-0.244388
H	1.266157	-3.418219	3.012120
H	0.121179	-2.080039	3.011419
H	-0.111481	-3.449987	1.923544
H	2.215820	-0.604596	2.729184
H	3.315125	-1.962727	2.496891
H	3.183901	-0.704961	1.267995
H	3.533497	-1.777534	-0.651559
H	-2.965563	-1.113368	-0.598991
H	-1.424448	2.340114	-0.601892
H	-4.700848	-0.169074	0.592858
H	-5.723953	1.758217	1.755060
H	-4.628225	3.950571	1.747474
H	-2.152259	4.070073	3.150159
H	-2.631617	6.946104	0.004085
H	-2.283694	5.873573	4.813779
H	-2.730043	8.757103	1.681879
H	-2.569768	8.226225	4.096473

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	1.728214
F2	C18	1.337649
F3	C18	1.337875
F4	C18	1.332466
O5	C15	1.345041
O5	C17	1.420617
O6	C15	1.202393
O7	C26	1.369690
O7	C23	1.361094
N8	C20	1.148891
C9	C13	1.509021
C9	C11	1.512234
C9	C10	1.504626
C9	C12	1.508343
C10	H32	1.083611
C10	C14	1.463454
C10	C11	1.517985
C11	H33	1.084078
C11	C15	1.475130
C12	H36	1.087621
C12	H34	1.091381
C12	H35	1.091713
C13	H39	1.089388
C13	H37	1.091335
C13	H38	1.091531
C14	C16	1.328309
C14	H40	1.083326
C16	C18	1.495595
C17	C20	1.467462
C17	H41	1.093195
C17	C19	1.507851
C19	C21	1.389179
C19	C22	1.387211
C21	H42	1.083797
C21	C23	1.386989
C22	H43	1.082521
C22	C24	1.387728
C23	C25	1.391922
C24	H44	1.081974
C24	C25	1.385195
C25	H45	1.082307
C26	C27	1.389472
C26	C28	1.387202
C27	C29	1.387262
C27	H46	1.082963
C28	C30	1.387612
C28	H47	1.082878
C29	H48	1.082365
C29	C31	1.388765
C30	H49	1.082374
C30	C31	1.387700
C31	H50	1.082064

Solvation input


CPCM Dielectric	-0.03359140Eh
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	-1928.18948154	Eh
Nuclear Repulsion	2988.50834986	Eh
Electronic Energy	-4916.69783140	Eh
One Electron Energy	-8583.64029348	Eh
Two Electron Energy	3666.94246208	Eh
Potential Energy	-3849.79728131	Eh
Kinetic Energy	1921.60779977	Eh
Virial Ratio	2.00342509
Dispersion correction	-0.023001629	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.76744	33.06958	-0.69786
y	38.37079	-36.68755	1.68324
z	36.23885	-32.73623	3.50262
μ [Debye]			10.03565

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18948154	Eh
Final Single Point Energy	-1928.21248317
CPCM Dielectric	-0.0335914	Eh
Nuclear Repulsion	2988.50834986	Eh
Dispersion correction	-0.023001629	Eh

Report data

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