Cyhalothrin_gamma_CONF119_gas

Title:	Cyhalothrin_gamma_CONF119_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456097
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_CONF119_gas
Cl	-3.856038	3.558707	-1.890438
F	-4.562034	3.685931	1.017821
F	-3.147346	5.225638	0.529242
F	-2.543695	3.565285	1.760495
O	2.216480	0.939338	-1.607515
O	0.971966	1.651537	0.105282
O	1.761930	-3.682828	0.138112
N	5.441999	0.519259	-2.226627
C	-1.148838	0.062531	-1.690722
C	-1.479413	1.529379	-1.751785
C	-0.055482	1.069406	-1.993146
C	-1.184562	-0.674002	-0.373784
C	-1.597904	-0.788317	-2.854152
C	-1.884349	2.281710	-0.559838
C	1.045841	1.281713	-1.032957
C	-2.883472	3.155169	-0.523695
C	3.323285	0.820816	-0.728846
C	-3.284069	3.911193	0.707010
C	3.175534	-0.357870	0.208807
C	4.497530	0.652012	-1.587059
C	2.549427	-1.513507	-0.234197
C	3.652926	-0.273487	1.506457
C	2.382411	-2.579554	0.635534
C	3.509292	-1.358406	2.357593
C	2.873478	-2.513359	1.934717
C	0.926342	-4.414218	0.935558
C	0.991082	-5.795048	0.828037
C	0.001699	-3.813719	1.781579
C	0.122606	-6.578973	1.572204
C	-0.853352	-4.610376	2.526979
C	-0.798390	-5.993088	2.427750
H	-1.976803	1.841868	-2.662362
H	0.266100	1.097167	-3.028009
H	-0.793750	-0.105812	0.466466
H	-2.212917	-0.951397	-0.137686
H	-0.605010	-1.596008	-0.444587
H	-2.615495	-1.147671	-2.694091
H	-1.584699	-0.238223	-3.795410
H	-0.950730	-1.659417	-2.967144
H	-1.338623	2.120615	0.358189
H	3.458128	1.737876	-0.145085
H	2.176629	-1.600319	-1.247181
H	4.125919	0.634380	1.858029
H	3.887259	-1.301384	3.369325
H	2.757961	-3.350337	2.610590
H	1.714804	-6.245367	0.161524
H	-0.053125	-2.735284	1.861551
H	0.173501	-7.656184	1.485473
H	-1.571907	-4.141813	3.186424
H	-1.470073	-6.608295	3.010674

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	1.725316
F2	C18	1.334369
F3	C18	1.333439
F4	C18	1.333280
O5	C17	1.418141
O5	C15	1.348233
O6	C15	1.199089
O7	C26	1.367135
O7	C23	1.360014
N8	C20	1.148343
C9	C10	1.504876
C9	C11	1.516801
C9	C12	1.509332
C9	C13	1.509693
C10	C11	1.515721
C10	C14	1.466531
C10	H32	1.083604
C11	C15	1.476465
C11	H33	1.084033
C12	H34	1.087011
C12	H35	1.090965
C12	H36	1.091324
C13	H38	1.090296
C13	H37	1.090984
C13	H39	1.091062
C14	C16	1.327586
C14	H40	1.080066
C16	C18	1.498895
C17	H41	1.095426
C17	C19	1.513382
C17	C20	1.464198
C19	C22	1.385251
C19	C21	1.386997
C21	H42	1.082890
C21	C23	1.385923
C22	H43	1.082381
C22	C24	1.386403
C23	C25	1.390469
C24	H44	1.081532
C24	C25	1.384558
C25	H45	1.081980
C26	C28	1.389718
C26	C27	1.386522
C27	H46	1.082035
C27	C29	1.386569
C28	C30	1.386144
C28	H47	1.082785
C29	H48	1.081895
C29	C31	1.386886
C30	C31	1.387357
C30	H49	1.082008
C31	H50	1.081406

Total SCF energy

	Value	Units
Total Energy	-1928.16178254	Eh
Nuclear Repulsion	3176.80035521	Eh
Electronic Energy	-5104.96213775	Eh
One Electron Energy	-8960.10729551	Eh
Two Electron Energy	3855.14515776	Eh
Potential Energy	-3849.84884240	Eh
Kinetic Energy	1921.68705986	Eh
Virial Ratio	2.00336929
Dispersion correction	-0.027311274	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.13743	-18.76105	-0.62362
y	-46.36117	44.84374	-1.51743
z	0.81761	-0.30431	0.51330
μ [Debye]			4.36937

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16178254	Eh
Final Single Point Energy	-1928.18909382
Nuclear Repulsion	3176.80035521	Eh
Dispersion correction	-0.027311274	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License