Cyhalothrin_CONF134_gas

Title:	Cyhalothrin_CONF134_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455712
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_CONF134_gas
Cl	4.931992	-2.855798	0.855024
F	3.668972	-5.892408	-1.205491
F	4.479725	-5.795764	0.788097
F	5.697636	-5.243410	-0.893706
O	-1.123534	-1.209334	-0.062861
O	0.633585	-0.083436	0.745631
O	-2.862915	4.189631	1.636488
N	-4.158425	-1.900291	1.053943
C	1.940045	-1.097926	-1.951341
C	2.422321	-1.909589	-0.782553
C	0.935183	-1.703943	-0.996042
C	2.217051	0.385702	-1.931256
C	1.972679	-1.684260	-3.343022
C	2.953299	-3.268016	-0.921953
C	0.185174	-0.896861	-0.011210
C	3.990677	-3.768086	-0.261153
C	-1.977708	-0.482436	0.804579
C	4.461547	-5.185558	-0.396596
C	-2.305962	0.893910	0.272928
C	-3.194611	-1.288409	0.928344
C	-2.436592	1.943391	1.165298
C	-2.518076	1.093841	-1.085218
C	-2.780591	3.207536	0.703289
C	-2.839624	2.362670	-1.536300
C	-2.972680	3.425126	-0.655534
C	-3.647361	5.286493	1.402826
C	-3.070971	6.538729	1.541082
C	-4.994813	5.155306	1.091552
C	-3.852954	7.671545	1.367802
C	-5.762163	6.294706	0.911352
C	-5.196555	7.555153	1.046591
H	2.844358	-1.324178	0.026133
H	0.381063	-2.548929	-1.389463
H	2.255756	0.800105	-0.927279
H	3.176524	0.583907	-2.411108
H	1.450389	0.927297	-2.488079
H	2.967963	-1.580936	-3.777566
H	1.705833	-2.739912	-3.375136
H	1.271680	-1.155009	-3.989696
H	2.440478	-3.935573	-1.602947
H	-1.529635	-0.392332	1.800027
H	-2.268407	1.796270	2.225293
H	-2.434182	0.274025	-1.785766
H	-2.993010	2.533223	-2.593484
H	-3.220885	4.409731	-1.028777
H	-2.020957	6.620039	1.789420
H	-5.440828	4.173351	0.996129
H	-3.404278	8.649607	1.479881
H	-6.812161	6.194127	0.670576
H	-5.802046	8.440336	0.907614

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	1.721684
F2	C18	1.334962
F3	C18	1.332734
F4	C18	1.333560
O5	C15	1.346486
O5	C17	1.417902
O6	C15	1.198141
O7	C26	1.368598
O7	C23	1.357258
N8	C20	1.148526
C9	C13	1.510506
C9	C12	1.509400
C9	C11	1.513143
C9	C10	1.502482
C10	C11	1.516393
C10	C14	1.465160
C10	H32	1.083879
C11	H33	1.084357
C11	C15	1.477765
C12	H34	1.086829
C12	H35	1.090932
C12	H36	1.091397
C13	H37	1.090915
C13	H39	1.090731
C13	H38	1.089330
C14	H40	1.082761
C14	C16	1.327735
C16	C18	1.499763
C17	H41	1.095356
C17	C20	1.464842
C17	C19	1.511533
C19	C22	1.389074
C19	C21	1.383763
C21	C23	1.389190
C21	H42	1.083291
C22	H43	1.081621
C22	C24	1.384484
C23	C25	1.389476
C24	H44	1.081783
C24	C25	1.386458
C25	H45	1.081833
C26	C27	1.385437
C26	C28	1.389147
C27	C29	1.387370
C27	H46	1.082041
C28	H47	1.082714
C28	C30	1.385471
C29	H48	1.081886
C29	C31	1.386358
C30	C31	1.388139
C30	H49	1.081936
C31	H50	1.081426

Total SCF energy

	Value	Units
Total Energy	-1928.16468782	Eh
Nuclear Repulsion	2997.82307316	Eh
Electronic Energy	-4925.98776097	Eh
One Electron Energy	-8602.31886680	Eh
Two Electron Energy	3676.33110583	Eh
Potential Energy	-3849.84513060	Eh
Kinetic Energy	1921.68044279	Eh
Virial Ratio	2.00337426
Dispersion correction	-0.023904135	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.58495	35.50109	-0.08386
y	49.45512	-47.63301	1.82211
z	-14.71626	13.30624	-1.41002
μ [Debye]			5.86008

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16468782	Eh
Final Single Point Energy	-1928.18859195
Nuclear Repulsion	2997.82307316	Eh
Dispersion correction	-0.023904135	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License