Cyhalothrin_CONF238_octanol

Title:	Cyhalothrin_CONF238_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455922
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_CONF238_octanol
Cl	2.869706	-0.344211	-1.983676
F	5.394343	-1.244729	-0.599262
F	4.477922	-1.604399	1.315082
F	4.461460	0.371907	0.459526
O	-2.398980	-2.014060	0.922985
O	-1.964775	-1.691811	-1.240652
O	-1.349618	2.833114	1.629921
N	-5.217183	-2.617937	-0.860794
C	0.303775	-3.798143	-0.679108
C	0.881907	-2.411658	-0.700504
C	-0.321398	-2.718122	0.176300
C	-0.375235	-4.282791	-1.936250
C	1.007934	-4.903022	0.071168
C	2.150635	-2.086463	-0.050500
C	-1.610070	-2.093708	-0.164288
C	3.055396	-1.230401	-0.512116
C	-3.633434	-1.332265	0.775514
C	4.349294	-0.929575	0.173523
C	-3.468381	0.141104	0.460999
C	-4.498908	-2.039464	-0.176708
C	-2.476780	0.843135	1.136319
C	-4.299523	0.799665	-0.433633
C	-2.319481	2.202236	0.909131
C	-4.141544	2.163574	-0.636065
C	-3.157876	2.876175	0.028191
C	-0.678890	3.898505	1.087428
C	-0.141347	3.845144	-0.192854
C	-0.502877	5.018382	1.886035
C	0.568157	4.935656	-0.673619
C	0.220406	6.097419	1.396286
C	0.752179	6.064198	0.115053
H	0.653976	-1.844544	-1.595447
H	-0.131652	-2.807189	1.239902
H	-1.186353	-4.972754	-1.696754
H	-0.782330	-3.480396	-2.546890
H	0.347308	-4.823965	-2.549743
H	1.836509	-5.297944	-0.519318
H	1.402850	-4.586719	1.035872
H	0.314349	-5.724061	0.259658
H	2.370569	-2.581900	0.887647
H	-4.113522	-1.433206	1.753261
H	-1.818011	0.349583	1.840853
H	-5.070441	0.269027	-0.977357
H	-4.795014	2.680072	-1.326756
H	-3.053156	3.940380	-0.139720
H	-0.269514	2.964701	-0.810489
H	-0.925693	5.043132	2.882657
H	0.985095	4.897381	-1.671722
H	0.358958	6.970936	2.020340
H	1.308703	6.910263	-0.266314

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	1.727803
F2	C18	1.337403
F3	C18	1.332325
F4	C18	1.337249
O5	C15	1.345691
O5	C17	1.417910
O6	C15	1.202454
O7	C26	1.370851
O7	C23	1.363151
N8	C20	1.148270
C9	C13	1.509805
C9	C10	1.502343
C9	C12	1.508756
C9	C11	1.512947
C10	C14	1.462165
C10	H32	1.083741
C10	C11	1.520082
C11	C15	1.471927
C11	H33	1.084060
C12	H34	1.091476
C12	H35	1.087403
C12	H36	1.091472
C13	H38	1.089339
C13	H39	1.091189
C13	H37	1.091409
C14	H40	1.083489
C14	C16	1.328354
C16	C18	1.494914
C17	C19	1.515579
C17	H41	1.093921
C17	C20	1.468299
C19	C22	1.387395
C19	C21	1.390028
C21	H42	1.083484
C21	C23	1.386908
C22	H43	1.082371
C22	C24	1.387870
C23	C25	1.390380
C24	C25	1.384427
C24	H44	1.082057
C25	H45	1.082448
C26	C28	1.386679
C26	C27	1.389576
C27	H46	1.083088
C27	C29	1.386992
C28	H47	1.082886
C28	C30	1.388277
C29	H48	1.082364
C29	C31	1.389055
C30	C31	1.387604
C30	H49	1.082438
C31	H50	1.082121

Solvation input


CPCM Dielectric	-0.03464497Eh
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	-1928.18824681	Eh
Nuclear Repulsion	3174.00712718	Eh
Electronic Energy	-5102.19537399	Eh
One Electron Energy	-8955.43386708	Eh
Two Electron Energy	3853.23849309	Eh
Potential Energy	-3849.80733896	Eh
Kinetic Energy	1921.61909215	Eh
Virial Ratio	2.00341855
Dispersion correction	-0.024757123	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.32261	28.55700	0.23440
y	-1.17182	1.18065	0.00883
z	0.04747	1.40240	1.44987
μ [Debye]			3.73319

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18824681	Eh
Final Single Point Energy	-1928.21300394
CPCM Dielectric	-0.03464497	Eh
Nuclear Repulsion	3174.00712718	Eh
Dispersion correction	-0.024757123	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License