Cyhalothrin_gamma_CONF411_gas

Title:	Cyhalothrin_gamma_CONF411_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456255
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_CONF411_gas
Cl	-4.331652	3.671673	-1.923250
F	-3.006167	5.215479	-4.183560
F	-3.391748	3.167969	-4.708831
F	-1.366151	3.839009	-4.418732
O	0.856674	0.423437	0.175068
O	1.081394	2.115230	-1.262204
O	1.232750	-4.461048	1.793987
N	1.211936	-1.218958	-2.756250
C	-0.830882	3.626143	0.688478
C	-1.736880	2.985830	-0.323319
C	-0.670172	2.153134	0.383039
C	0.202707	4.641153	0.266498
C	-1.446986	3.940613	2.031877
C	-1.663392	3.306476	-1.753077
C	0.496102	1.612060	-0.341837
C	-2.710973	3.609242	-2.510942
C	1.954854	-0.233708	-0.448793
C	-2.614121	3.957024	-3.967278
C	2.432798	-1.323344	0.473482
C	1.534132	-0.775035	-1.747259
C	1.617537	-2.411134	0.750819
C	3.686404	-1.220053	1.058040
C	2.064071	-3.405107	1.609128
C	4.124681	-2.220040	1.912330
C	3.325646	-3.315424	2.190949
C	1.324031	-5.221723	2.927308
C	1.441126	-6.594031	2.776502
C	1.242922	-4.650889	4.191123
C	1.473837	-7.402941	3.902907
C	1.288189	-5.469400	5.308434
C	1.404296	-6.845507	5.170483
H	-2.737626	2.770882	0.032537
H	-1.058485	1.477056	1.135398
H	1.008786	4.683711	1.000668
H	0.652069	4.446375	-0.702064
H	-0.258489	5.628878	0.227446
H	-1.931615	4.917668	2.009373
H	-2.197767	3.205377	2.322952
H	-0.683861	3.963545	2.811430
H	-0.694053	3.299631	-2.232069
H	2.767049	0.474523	-0.637771
H	0.639510	-2.506862	0.294950
H	4.321806	-0.370158	0.844552
H	5.105772	-2.152530	2.362543
H	3.686870	-4.094994	2.848319
H	1.496472	-7.019683	1.783320
H	1.139736	-3.578794	4.301384
H	1.559964	-8.474875	3.784976
H	1.224219	-5.026727	6.293566
H	1.434928	-7.478947	6.046416

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	1.725074
F2	C18	1.335735
F3	C18	1.333121
F4	C18	1.332354
O5	C15	1.345373
O5	C17	1.423742
O6	C15	1.201175
O7	C23	1.356569
O7	C26	1.367982
N8	C20	1.148451
C9	C12	1.508847
C9	C13	1.511025
C9	C11	1.512903
C9	C10	1.501521
C10	H32	1.083664
C10	C14	1.467114
C10	C11	1.526496
C11	H33	1.083472
C11	C15	1.475941
C12	H34	1.091137
C12	H36	1.090792
C12	H35	1.085346
C13	H37	1.090875
C13	H39	1.091141
C13	H38	1.090398
C14	C16	1.327951
C14	H40	1.081248
C16	C18	1.500416
C17	H41	1.094059
C17	C19	1.505433
C17	C20	1.468351
C19	C21	1.387391
C19	C22	1.387049
C21	C23	1.387108
C21	H42	1.083290
C22	C24	1.386316
C22	H43	1.082421
C23	C25	1.392167
C24	H44	1.081568
C24	C25	1.384179
C25	H45	1.081826
C26	C27	1.385526
C26	C28	1.389121
C27	C29	1.387153
C27	H46	1.081967
C28	H47	1.082678
C28	C30	1.385783
C29	C31	1.386477
C29	H48	1.081836
C30	C31	1.387870
C30	H49	1.081913
C31	H50	1.081408

Total SCF energy

	Value	Units
Total Energy	-1928.16375763	Eh
Nuclear Repulsion	3013.86223063	Eh
Electronic Energy	-4942.02598826	Eh
One Electron Energy	-8634.83778013	Eh
Two Electron Energy	3692.81179187	Eh
Potential Energy	-3849.83335328	Eh
Kinetic Energy	1921.66959565	Eh
Virial Ratio	2.00337944
Dispersion correction	-0.023350593	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.64980	-26.63461	1.01519
y	-23.39393	23.12621	-0.26772
z	47.87508	-44.56365	3.31143
μ [Debye]			8.82991

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16375763	Eh
Final Single Point Energy	-1928.18710822
Nuclear Repulsion	3013.86223063	Eh
Dispersion correction	-0.023350593	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License