Cyhalothrin_gamma_CONF19_gas

Title:	Cyhalothrin_gamma_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456143
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_CONF19_gas
Cl	-1.923582	0.394112	1.107487
F	-2.222001	0.548804	-2.758849
F	-3.631618	-0.240795	-1.333985
F	-1.668802	-1.097090	-1.483132
O	2.365291	2.132182	0.879997
O	1.441963	2.224735	-1.150963
O	0.104170	-2.251260	1.666737
N	4.893505	2.037762	-1.414776
C	-0.336876	4.494670	-0.018080
C	-1.037343	3.213461	0.284980
C	0.428954	3.392092	0.679994
C	-0.022163	4.897191	-1.437997
C	-0.690093	5.673381	0.860801
C	-1.423853	2.247369	-0.758785
C	1.432042	2.550888	0.001137
C	-1.855578	1.021613	-0.494401
C	3.262733	1.134474	0.417438
C	-2.341852	0.052322	-1.528710
C	2.552222	-0.151332	0.051529
C	4.140771	1.648799	-0.639433
C	1.662288	-0.666450	0.982497
C	2.774534	-0.816964	-1.144121
C	0.977486	-1.842782	0.712753
C	2.095506	-1.998308	-1.394769
C	1.192963	-2.519213	-0.481623
C	-0.413249	-3.517657	1.616017
C	0.375770	-4.606325	1.959211
C	-1.744245	-3.683122	1.269584
C	-0.183059	-5.874494	1.964287
C	-2.294496	-4.956856	1.286086
C	-1.518276	-6.053444	1.630172
H	-1.704825	3.220425	1.141196
H	0.608630	3.533577	1.738920
H	0.257857	4.071225	-2.084673
H	-0.888736	5.396240	-1.875450
H	0.804470	5.608674	-1.448923
H	-1.562872	6.194740	0.464837
H	-0.922301	5.370832	1.882637
H	0.134338	6.386162	0.904111
H	-1.381848	2.556631	-1.794409
H	3.907048	0.949104	1.281486
H	1.476394	-0.160157	1.921782
H	3.454164	-0.415945	-1.883558
H	2.257083	-2.517681	-2.329712
H	0.661726	-3.433774	-0.707470
H	1.413822	-4.457785	2.228377
H	-2.339383	-2.820322	1.001033
H	0.427249	-6.725121	2.237199
H	-3.335544	-5.090547	1.023941
H	-1.952044	-7.044123	1.641903

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	1.721751
F2	C18	1.331954
F3	C18	1.336911
F4	C18	1.332750
O5	C15	1.348578
O5	C17	1.419431
O6	C15	1.197417
O7	C26	1.368962
O7	C23	1.356326
N8	C20	1.148502
C9	C10	1.491307
C9	C13	1.512135
C9	C12	1.509050
C9	C11	1.513103
C10	H32	1.085673
C10	C14	1.473828
C10	C11	1.529043
C11	C15	1.474672
C11	H33	1.083340
C12	H35	1.091496
C12	H36	1.090711
C12	H34	1.085735
C13	H39	1.090697
C13	H38	1.090690
C13	H37	1.091030
C14	H40	1.081630
C14	C16	1.326184
C16	C18	1.498594
C17	C19	1.513939
C17	H41	1.093656
C17	C20	1.467126
C19	C22	1.386386
C19	C21	1.387094
C21	C23	1.387614
C21	H42	1.083118
C22	H43	1.081425
C22	C24	1.385452
C23	C25	1.389433
C24	H44	1.081653
C24	C25	1.385555
C25	H45	1.081500
C26	C28	1.385260
C26	C27	1.387635
C27	H46	1.082620
C27	C29	1.385846
C28	C30	1.387605
C28	H47	1.082004
C29	C31	1.387970
C29	H48	1.081907
C30	C31	1.386873
C30	H49	1.081838
C31	H50	1.081544

Total SCF energy

	Value	Units
Total Energy	-1928.15885131	Eh
Nuclear Repulsion	3392.23419137	Eh
Electronic Energy	-5320.39304268	Eh
One Electron Energy	-9392.33312834	Eh
Two Electron Energy	4071.94008565	Eh
Potential Energy	-3849.86219161	Eh
Kinetic Energy	1921.70334030	Eh
Virial Ratio	2.00335927
Dispersion correction	-0.030049432	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.69216	-11.56609	-0.87393
y	10.34686	-10.21712	0.12974
z	8.36566	-7.13840	1.22726
μ [Debye]			3.84371

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.15885131	Eh
Final Single Point Energy	-1928.18890075
Nuclear Repulsion	3392.23419137	Eh
Dispersion correction	-0.030049432	Eh

Report data

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