Cyhalothrin_gamma_CONF55_gas

Title:	Cyhalothrin_gamma_CONF55_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456266
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_CONF55_gas
Cl	-2.863144	0.630171	0.468506
F	-1.657831	-1.310877	-1.425793
F	-0.943757	0.126129	-2.863732
F	-3.056063	-0.083216	-2.492327
O	1.731925	2.206544	0.000713
O	1.791481	2.442525	2.226602
O	0.949279	-2.705536	1.953604
N	4.498272	2.056670	-1.814735
C	-0.331367	4.425796	-0.080802
C	-1.094661	3.147592	0.081527
C	0.044634	3.488856	1.043277
C	0.562826	4.669387	-1.272791
C	-1.041795	5.684656	0.365661
C	-1.029402	2.048532	-0.893708
C	1.271100	2.675677	1.171203
C	-1.785691	0.958266	-0.837396
C	2.824313	1.287059	0.036222
C	-1.852504	-0.084774	-1.912007
C	2.303210	-0.112419	-0.163997
C	3.754460	1.715687	-1.008733
C	1.878611	-0.812720	0.956044
C	2.160032	-0.661459	-1.431377
C	1.312852	-2.072238	0.809955
C	1.602837	-1.922192	-1.562784
C	1.177857	-2.635127	-0.453851
C	0.007893	-3.699517	1.901228
C	0.367640	-4.965552	2.332487
C	-1.284960	-3.433291	1.469948
C	-0.581278	-5.977836	2.336187
C	-2.220399	-4.455774	1.469666
C	-1.873647	-5.729071	1.900357
H	-2.065420	3.239450	0.556878
H	-0.290973	3.797355	2.026085
H	1.060261	3.786334	-1.660709
H	-0.026046	5.102752	-2.082727
H	1.341583	5.388323	-1.015234
H	-1.690204	5.508827	1.224670
H	-0.322359	6.455512	0.645602
H	-1.660412	6.080979	-0.440840
H	-0.372059	2.150329	-1.746288
H	3.345179	1.361653	0.994827
H	1.976544	-0.387857	1.947597
H	2.491210	-0.122693	-2.309672
H	1.497152	-2.361852	-2.545164
H	0.746377	-3.619136	-0.578569
H	1.380230	-5.149604	2.666622
H	-1.558002	-2.438161	1.142219
H	-0.303264	-6.967003	2.674906
H	-3.228704	-4.252762	1.134176
H	-2.609171	-6.522209	1.899535

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	1.724509
F2	C18	1.333278
F3	C18	1.332697
F4	C18	1.336162
O5	C15	1.342569
O5	C17	1.428294
O6	C15	1.199593
O7	C26	1.370018
O7	C23	1.356903
N8	C20	1.148549
C9	C10	1.497589
C9	C13	1.512867
C9	C12	1.509886
C9	C11	1.510889
C10	H32	1.084790
C10	C14	1.470808
C10	C11	1.529515
C11	C15	1.477107
C11	H33	1.083381
C12	H36	1.090719
C12	H34	1.085221
C12	H35	1.091133
C13	H38	1.090951
C13	H37	1.090526
C13	H39	1.090964
C14	H40	1.081367
C14	C16	1.328090
C16	C18	1.499061
C17	C19	1.506710
C17	H41	1.093521
C17	C20	1.463156
C19	C22	1.388595
C19	C21	1.387515
C21	C23	1.388456
C21	H42	1.083179
C22	C24	1.384623
C22	H43	1.082289
C23	C25	1.390062
C24	C25	1.385141
C24	H44	1.081453
C25	H45	1.081667
C26	C27	1.385008
C26	C28	1.388650
C27	H46	1.082063
C27	C29	1.387508
C28	C30	1.385827
C28	H47	1.082701
C29	H48	1.081884
C29	C31	1.386380
C30	C31	1.388170
C30	H49	1.081872
C31	H50	1.081695

Total SCF energy

	Value	Units
Total Energy	-1928.15935565	Eh
Nuclear Repulsion	3368.18711456	Eh
Electronic Energy	-5296.34647021	Eh
One Electron Energy	-9343.27044290	Eh
Two Electron Energy	4046.92397269	Eh
Potential Energy	-3849.84114517	Eh
Kinetic Energy	1921.68178952	Eh
Virial Ratio	2.00337078
Dispersion correction	-0.029988330	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.92323	-10.17068	-1.24745
y	10.98998	-10.78709	0.20289
z	9.68646	-9.49980	0.18667
μ [Debye]			3.24727

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.15935565	Eh
Final Single Point Energy	-1928.18934398
Nuclear Repulsion	3368.18711456	Eh
Dispersion correction	-0.029988330	Eh

Report data

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