Cyhalothrin_gamma_CONF207_gas

Title:	Cyhalothrin_gamma_CONF207_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456152
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_gamma_CONF207_gas
Cl	-2.165452	2.174477	2.325188
F	-1.810467	-0.709087	-0.252125
F	-3.412009	-0.328353	1.135009
F	-1.434735	-0.717887	1.870813
O	1.414450	2.025777	-0.136139
O	2.525363	3.859724	0.499133
O	0.458432	-2.855403	-1.436243
N	4.078456	1.348806	-2.065453
C	-0.466927	4.086810	-1.478850
C	-1.109150	3.435162	-0.295109
C	0.262283	4.080873	-0.150878
C	0.030046	3.266598	-2.644643
C	-1.018225	5.428025	-1.903724
C	-1.327488	1.980428	-0.214378
C	1.518596	3.344294	0.103967
C	-1.814543	1.357591	0.850067
C	2.569932	1.221521	0.068041
C	-2.115475	-0.108832	0.902316
C	2.099873	-0.182768	0.340034
C	3.421954	1.298677	-1.124391
C	1.516051	-0.930232	-0.669905
C	2.203950	-0.697982	1.625135
C	1.024750	-2.200026	-0.394130
C	1.719150	-1.968195	1.887089
C	1.127776	-2.725764	0.889201
C	-0.053463	-4.113213	-1.242065
C	0.762920	-5.218799	-1.422438
C	-1.390101	-4.260785	-0.906293
C	0.228047	-6.489421	-1.269672
C	-1.914268	-5.536242	-0.757978
C	-1.108853	-6.651557	-0.936251
H	-1.886698	4.011641	0.196761
H	0.270670	5.032394	0.367427
H	0.825366	3.799246	-3.167341
H	0.424819	2.291165	-2.373331
H	-0.781343	3.108215	-3.356997
H	-0.253014	6.019645	-2.407840
H	-1.851160	5.296935	-2.596312
H	-1.381971	6.009300	-1.055875
H	-1.119215	1.379275	-1.089043
H	3.150034	1.594890	0.916559
H	1.440085	-0.544224	-1.679678
H	2.654982	-0.112566	2.415875
H	1.795131	-2.377539	2.885251
H	0.749518	-3.712908	1.117101
H	1.803351	-5.082746	-1.687961
H	-2.011046	-3.385639	-0.770267
H	0.860388	-7.355321	-1.413771
H	-2.958520	-5.656476	-0.502134
H	-1.522517	-7.644144	-0.820053

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	1.722330
F2	C18	1.336439
F3	C18	1.335416
F4	C18	1.331293
O5	C17	1.422553
O5	C15	1.344241
O6	C15	1.198083
O7	C23	1.355077
O7	C26	1.371797
N8	C20	1.148523
C9	C11	1.515022
C9	C12	1.509571
C9	C13	1.511061
C9	C10	1.496108
C10	C11	1.522686
C10	C14	1.473241
C10	H32	1.085746
C11	H33	1.083560
C11	C15	1.478451
C12	H36	1.091277
C12	H34	1.090624
C12	H35	1.086704
C13	H38	1.091166
C13	H37	1.090731
C13	H39	1.090431
C14	C16	1.325968
C14	H40	1.081574
C16	C18	1.497894
C17	C19	1.505644
C17	H41	1.093575
C17	C20	1.467579
C19	C22	1.388439
C19	C21	1.385470
C21	C23	1.389174
C21	H42	1.083704
C22	C24	1.384591
C22	H43	1.082318
C23	C25	1.390666
C24	H44	1.081510
C24	C25	1.385429
C25	H45	1.081421
C26	C28	1.386045
C26	C27	1.386123
C27	H46	1.082363
C27	C29	1.387050
C28	C30	1.386917
C28	H47	1.081645
C29	C31	1.387357
C29	H48	1.081851
C30	H49	1.081839
C30	C31	1.387228
C31	H50	1.081596

Total SCF energy

	Value	Units
Total Energy	-1928.15854215	Eh
Nuclear Repulsion	3359.11020647	Eh
Electronic Energy	-5287.26874862	Eh
One Electron Energy	-9325.33224376	Eh
Two Electron Energy	4038.06349513	Eh
Potential Energy	-3849.85295351	Eh
Kinetic Energy	1921.69441136	Eh
Virial Ratio	2.00336377
Dispersion correction	-0.029924405	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.40303	-10.73972	-1.33669
y	2.04029	-2.43597	-0.39568
z	-18.82855	19.13527	0.30673
μ [Debye]			3.62808

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.15854215	Eh
Final Single Point Energy	-1928.18846656
Nuclear Repulsion	3359.11020647	Eh
Dispersion correction	-0.029924405	Eh

Report data

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