Cyhalothrin_gamma_CONF129_gas

Title:	Cyhalothrin_gamma_CONF129_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456102
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_CONF129_gas
Cl	-3.489056	4.147743	-2.322269
F	-3.924114	5.001829	0.518066
F	-2.206234	5.997568	-0.303701
F	-1.951370	4.500655	1.223476
O	1.840410	0.406255	-1.866909
O	0.942870	1.700374	-0.283511
O	0.972100	-3.767807	0.686531
N	4.865889	-0.754547	-2.566563
C	-1.600716	0.166436	-1.459491
C	-1.701734	1.624105	-1.821824
C	-0.413450	0.869266	-2.086673
C	-1.568785	-0.273361	-0.015687
C	-2.333057	-0.805687	-2.352830
C	-1.812501	2.673960	-0.804003
C	0.818333	1.077738	-1.300633
C	-2.553232	3.769055	-0.923088
C	2.993384	0.253458	-1.050366
C	-2.657062	4.822380	0.138485
C	2.710720	-0.658304	0.121930
C	4.027889	-0.310651	-1.919088
C	2.026277	-1.843745	-0.097763
C	3.101103	-0.297951	1.401435
C	1.706098	-2.662144	0.975574
C	2.795138	-1.133736	2.463302
C	2.092431	-2.311110	2.264992
C	0.955476	-4.815704	1.568281
C	2.116307	-5.522193	1.850778
C	-0.254644	-5.181964	2.133519
C	2.056841	-6.603528	2.714765
C	-0.302946	-6.272240	2.990141
C	0.850073	-6.982081	3.286971
H	-2.260181	1.825886	-2.728195
H	-0.228090	0.620431	-3.125414
H	-1.115830	-1.262951	0.064652
H	-1.013321	0.388334	0.643488
H	-2.587997	-0.343227	0.367021
H	-3.366726	-0.922457	-2.023617
H	-2.351875	-0.475849	-3.391977
H	-1.859948	-1.788452	-2.323558
H	-1.258993	2.556595	0.115512
H	3.348436	1.223875	-0.687768
H	1.723012	-2.139789	-1.094650
H	3.619492	0.636070	1.573123
H	3.086714	-0.855762	3.467070
H	1.842223	-2.939236	3.109348
H	3.054469	-5.231034	1.395567
H	-1.148621	-4.619527	1.898221
H	2.959293	-7.157648	2.935439
H	-1.247712	-6.562833	3.429708
H	0.809428	-7.829657	3.957307

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	1.725363
F2	C18	1.334805
F3	C18	1.334107
F4	C18	1.333684
O5	C17	1.421069
O5	C15	1.347664
O6	C15	1.199051
O7	C23	1.358230
O7	C26	1.369616
N8	C20	1.148265
C9	C12	1.509639
C9	C13	1.509769
C9	C10	1.505420
C9	C11	1.515562
C10	C14	1.466433
C10	C11	1.516444
C10	H32	1.083553
C11	H33	1.084094
C11	C15	1.476011
C12	H35	1.086689
C12	H34	1.091289
C12	H36	1.090935
C13	H39	1.091108
C13	H38	1.090401
C13	H37	1.091095
C14	H40	1.079654
C14	C16	1.327440
C16	C18	1.499070
C17	H41	1.095102
C17	C20	1.463932
C17	C19	1.511783
C19	C22	1.385419
C19	C21	1.386361
C21	H42	1.083234
C21	C23	1.387207
C22	C24	1.385537
C22	H43	1.081942
C23	C25	1.391070
C24	H44	1.081590
C24	C25	1.385400
C25	H45	1.081704
C26	C27	1.387970
C26	C28	1.384930
C27	C29	1.385386
C27	H46	1.082653
C28	H47	1.082079
C28	C30	1.387385
C29	H48	1.081742
C29	C31	1.388168
C30	H49	1.081779
C30	C31	1.386158
C31	H50	1.081382

Total SCF energy

	Value	Units
Total Energy	-1928.16230522	Eh
Nuclear Repulsion	3134.71959124	Eh
Electronic Energy	-5062.88189646	Eh
One Electron Energy	-8876.22410169	Eh
Two Electron Energy	3813.34220522	Eh
Potential Energy	-3849.85755547	Eh
Kinetic Energy	1921.69525025	Eh
Virial Ratio	2.00336529
Dispersion correction	-0.026395511	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.83389	-14.47451	-0.64062
y	-52.79640	51.14803	-1.64836
z	9.15843	-8.20781	0.95062
μ [Debye]			5.10336

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16230522	Eh
Final Single Point Energy	-1928.18870073
Nuclear Repulsion	3134.71959124	Eh
Dispersion correction	-0.026395511	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License