Cyhalothrin_CONF149_octanol

Title:	Cyhalothrin_CONF149_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455872
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_CONF149_octanol
Cl	2.089134	-5.469075	-1.500698
F	5.083276	-5.469712	-1.693382
F	5.305596	-3.341852	-1.930489
F	4.233270	-4.490763	-3.399914
O	-0.374604	0.061063	-0.942322
O	-1.192682	-1.792369	0.004278
O	-1.952340	4.261813	1.667133
N	-1.362413	1.944572	-3.453544
C	1.623057	-1.983686	1.352756
C	1.667115	-2.769687	0.072996
C	1.161739	-1.332045	0.070423
C	0.638039	-2.434037	2.403642
C	2.894990	-1.425316	1.945218
C	2.912295	-3.044591	-0.641206
C	-0.253448	-1.088627	-0.260065
C	3.184137	-4.142259	-1.337567
C	-1.687290	0.455064	-1.332693
C	4.457921	-4.356885	-2.088769
C	-2.383577	1.199859	-0.222111
C	-1.495662	1.293160	-2.517607
C	-1.894286	2.432890	0.196095
C	-3.479855	0.630104	0.407416
C	-2.506105	3.085138	1.252996
C	-4.083472	1.296629	1.465364
C	-3.601208	2.520134	1.898525
C	-2.751829	5.340948	1.930373
C	-3.870183	5.642010	1.162834
C	-2.363410	6.171381	2.972663
C	-4.603176	6.783788	1.455028
C	-3.100356	7.314397	3.245705
C	-4.225098	7.624038	2.493182
H	0.891735	-3.521454	-0.018070
H	1.845090	-0.596563	-0.338200
H	0.270734	-1.584038	2.981061
H	-0.219506	-2.963421	1.996343
H	1.139752	-3.110720	3.097302
H	2.657109	-0.614483	2.635259
H	3.426408	-2.194571	2.507770
H	3.578991	-1.022583	1.199582
H	3.673501	-2.274462	-0.615347
H	-2.282766	-0.409558	-1.642574
H	-1.041590	2.893548	-0.290212
H	-3.860864	-0.328466	0.080340
H	-4.932471	0.851282	1.966660
H	-4.069987	3.024851	2.734030
H	-4.168738	5.004726	0.339701
H	-1.488417	5.925263	3.561249
H	-5.473255	7.018980	0.855657
H	-2.794096	7.961158	4.057852
H	-4.800699	8.513827	2.711441

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	1.728029
F2	C18	1.336332
F3	C18	1.331877
F4	C18	1.336971
O5	C15	1.342364
O5	C17	1.425051
O6	C15	1.203034
O7	C23	1.364818
O7	C26	1.368580
N8	C20	1.148073
C9	C13	1.510166
C9	C11	1.510572
C9	C10	1.502506
C9	C12	1.509118
C10	C14	1.461551
C10	H32	1.083818
C10	C11	1.523885
C11	C15	1.473509
C11	H33	1.083917
C12	H35	1.086979
C12	H36	1.091229
C12	H34	1.091249
C13	H39	1.089047
C13	H37	1.090960
C13	H38	1.091157
C14	H40	1.083144
C14	C16	1.328041
C16	C18	1.494287
C17	C20	1.463949
C17	C19	1.507623
C17	H41	1.094618
C19	C21	1.390923
C19	C22	1.386633
C21	C23	1.384482
C21	H42	1.084339
C22	C24	1.388475
C22	H43	1.082129
C23	C25	1.391110
C24	H44	1.081865
C24	C25	1.384620
C25	H45	1.082849
C26	C27	1.389414
C26	C28	1.388113
C27	C29	1.387917
C27	H46	1.082965
C28	H47	1.082876
C28	C30	1.387129
C29	C31	1.388066
C29	H48	1.082404
C30	C31	1.388241
C30	H49	1.082441
C31	H50	1.081979

Solvation input


CPCM Dielectric	-0.03253626Eh
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	-1928.18987116	Eh
Nuclear Repulsion	3008.12336307	Eh
Electronic Energy	-4936.31323423	Eh
One Electron Energy	-8623.04224897	Eh
Two Electron Energy	3686.72901474	Eh
Potential Energy	-3849.82630020	Eh
Kinetic Energy	1921.63642904	Eh
Virial Ratio	2.00341034
Dispersion correction	-0.023674568	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.15304	31.32969	-0.82336
y	41.05255	-40.37072	0.68184
z	34.73696	-32.13488	2.60207
μ [Debye]			7.15037

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18987116	Eh
Final Single Point Energy	-1928.21354573
CPCM Dielectric	-0.03253626	Eh
Nuclear Repulsion	3008.12336307	Eh
Dispersion correction	-0.023674568	Eh

Report data

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