Cyhalothrin_CONF130_gas

Title:	Cyhalothrin_CONF130_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455708
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_CONF130_gas
Cl	2.601263	-4.881680	-1.279748
F	5.468740	-2.267614	-1.192185
F	4.800877	-3.445886	-2.865576
F	5.531677	-4.418928	-1.097248
O	-0.923409	0.213683	-0.897015
O	-1.404294	-1.894623	-0.317552
O	-3.783484	3.691394	1.949958
N	-2.135167	2.198489	-3.249538
C	1.162962	-1.588087	1.454244
C	1.508786	-2.317397	0.187462
C	0.770281	-0.990538	0.122142
C	0.128774	-2.211286	2.360535
C	2.239511	-0.852736	2.217300
C	2.875049	-2.374516	-0.337006
C	-0.625618	-0.982739	-0.365322
C	3.425735	-3.401546	-0.973935
C	-2.258514	0.392191	-1.366310
C	4.817597	-3.382384	-1.533458
C	-3.175824	0.820759	-0.248237
C	-2.175061	1.406307	-2.419170
C	-3.027166	2.087555	0.307349
C	-4.126268	-0.060205	0.239978
C	-3.844961	2.470810	1.359820
C	-4.945095	0.339835	1.287905
C	-4.808903	1.593882	1.851215
C	-2.715842	4.507468	1.675852
C	-1.469281	4.229575	2.218378
C	-2.911467	5.620540	0.875939
C	-0.408325	5.079630	1.950175
C	-1.843199	6.468140	0.619265
C	-0.590934	6.198922	1.149985
H	0.890099	-3.183061	-0.018392
H	1.351270	-0.128796	-0.186474
H	-0.605202	-2.807655	1.825820
H	0.625269	-2.860995	3.082640
H	-0.406228	-1.442212	2.920173
H	1.788421	-0.111396	2.878088
H	2.811609	-1.545807	2.835648
H	2.941912	-0.323912	1.574323
H	3.492771	-1.494907	-0.207773
H	-2.631854	-0.531409	-1.818808
H	-2.288128	2.770732	-0.093227
H	-4.223201	-1.050299	-0.184118
H	-5.693985	-0.338254	1.674299
H	-5.445152	1.908009	2.668094
H	-1.334723	3.357246	2.845149
H	-3.890992	5.818305	0.461101
H	0.565385	4.866973	2.371083
H	-1.991809	7.338494	-0.005748
H	0.239801	6.859710	0.942931

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	1.721648
F2	C18	1.335353
F3	C18	1.333736
F4	C18	1.332146
O5	C15	1.342685
O5	C17	1.426397
O6	C15	1.200063
O7	C26	1.371485
O7	C23	1.357154
N8	C20	1.148327
C9	C10	1.502073
C9	C12	1.509730
C9	C11	1.511873
C9	C13	1.510614
C10	C14	1.464583
C10	H32	1.083754
C10	C11	1.519938
C11	H33	1.084155
C11	C15	1.478586
C12	H34	1.086415
C12	H35	1.090901
C12	H36	1.091282
C13	H38	1.090870
C13	H39	1.089239
C13	H37	1.090737
C14	C16	1.328053
C14	H40	1.082587
C16	C18	1.500238
C17	C19	1.508382
C17	C20	1.464210
C17	H41	1.094155
C19	C22	1.384845
C19	C21	1.391239
C21	H42	1.083222
C21	C23	1.386856
C22	H43	1.081453
C22	C24	1.388762
C23	C25	1.392715
C24	C25	1.381485
C24	H44	1.081638
C25	H45	1.082026
C26	C28	1.384579
C26	C27	1.387614
C27	H46	1.082546
C27	C29	1.385696
C28	H47	1.081975
C28	C30	1.387625
C29	H48	1.081895
C29	C31	1.387971
C30	H49	1.081777
C30	C31	1.386474
C31	H50	1.081496

Total SCF energy

	Value	Units
Total Energy	-1928.16569252	Eh
Nuclear Repulsion	3088.72068126	Eh
Electronic Energy	-5016.88637378	Eh
One Electron Energy	-8784.17773909	Eh
Two Electron Energy	3767.29136531	Eh
Potential Energy	-3849.84512652	Eh
Kinetic Energy	1921.67943400	Eh
Virial Ratio	2.00337531
Dispersion correction	-0.024464501	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.77576	30.55162	-0.22414
y	32.28445	-31.88094	0.40351
z	28.64245	-26.79303	1.84941
μ [Debye]			4.84504

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16569252	Eh
Final Single Point Energy	-1928.19015702
Nuclear Repulsion	3088.72068126	Eh
Dispersion correction	-0.024464501	Eh

Report data

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