Cyhalothrin_gamma_CONF316_gas

Title:	Cyhalothrin_gamma_CONF316_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456225
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_CONF316_gas
Cl	-2.837831	0.330833	1.048428
F	-1.960655	-1.350408	-1.239198
F	-1.382249	0.258104	-2.545985
F	-3.444291	0.024162	-1.961988
O	1.654490	1.981512	-0.252250
O	2.576731	2.404674	1.737226
O	0.726281	-3.162259	-0.440921
N	2.830908	1.293682	-3.248922
C	-0.361870	4.182482	0.526362
C	-0.988715	2.834956	0.724469
C	0.367799	3.146365	1.352566
C	0.143971	4.621097	-0.827032
C	-0.966145	5.322407	1.313897
C	-1.167993	1.887349	-0.381520
C	1.641886	2.487977	0.991257
C	-1.951494	0.815999	-0.345254
C	2.810399	1.241314	-0.636879
C	-2.185657	-0.071901	-1.530851
C	2.760070	-0.167230	-0.101459
C	2.813890	1.270630	-2.100864
C	1.757292	-1.032780	-0.526010
C	3.679491	-0.576753	0.850950
C	1.690877	-2.308252	0.004616
C	3.607970	-1.862081	1.369284
C	2.615094	-2.730550	0.953202
C	-0.312659	-3.470095	0.389838
C	-1.057619	-4.594012	0.055061
C	-0.651966	-2.706314	1.498366
C	-2.147043	-4.947881	0.831976
C	-1.744508	-3.078099	2.268856
C	-2.495415	-4.196152	1.946126
H	-1.780342	2.794286	1.464401
H	0.334480	3.315863	2.422306
H	0.599323	3.834463	-1.421334
H	-0.680431	5.037097	-1.407998
H	0.889874	5.408114	-0.708596
H	-1.802397	5.760857	0.767345
H	-1.340549	4.997550	2.285087
H	-0.230183	6.108594	1.487591
H	-0.667808	2.091171	-1.317029
H	3.719031	1.740219	-0.286292
H	1.032295	-0.729579	-1.271553
H	4.444122	0.106150	1.196215
H	4.329173	-2.185607	2.107318
H	2.552106	-3.733397	1.355490
H	-0.783096	-5.176159	-0.814674
H	-0.089713	-1.819825	1.759676
H	-2.725675	-5.822387	0.565200
H	-2.008943	-2.475955	3.127948
H	-3.346508	-4.477181	2.551083

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	1.721432
F2	C18	1.330514
F3	C18	1.335988
F4	C18	1.333892
O5	C17	1.425468
O5	C15	1.342749
O6	C15	1.198893
O7	C23	1.363186
O7	C26	1.365401
N8	C20	1.148416
C9	C10	1.499336
C9	C13	1.511552
C9	C11	1.512801
C9	C12	1.509945
C10	H32	1.084355
C10	C14	1.467417
C10	C11	1.526962
C11	C15	1.478958
C11	H33	1.083597
C12	H36	1.090777
C12	H34	1.085971
C12	H35	1.090970
C13	H39	1.090825
C13	H38	1.090376
C13	H37	1.090997
C14	C16	1.327773
C14	H40	1.080234
C16	C18	1.499613
C17	H41	1.094271
C17	C20	1.464283
C17	C19	1.507715
C19	C21	1.391037
C19	C22	1.385686
C21	C23	1.383041
C21	H42	1.083229
C22	C24	1.387751
C22	H43	1.081769
C23	C25	1.390082
C24	C25	1.383172
C24	H44	1.081433
C25	H45	1.082361
C26	C27	1.389327
C26	C28	1.388281
C27	C29	1.384075
C27	H46	1.081988
C28	C30	1.387634
C28	H47	1.081792
C29	C31	1.388449
C29	H48	1.082010
C30	H49	1.081916
C30	C31	1.384940
C31	H50	1.081346

Total SCF energy

	Value	Units
Total Energy	-1928.15778377	Eh
Nuclear Repulsion	3419.11417763	Eh
Electronic Energy	-5347.27196140	Eh
One Electron Energy	-9445.39869054	Eh
Two Electron Energy	4098.12672915	Eh
Potential Energy	-3849.85710524	Eh
Kinetic Energy	1921.69932147	Eh
Virial Ratio	2.00336081
Dispersion correction	-0.030890673	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.90020	-13.01971	-0.11952
y	14.52926	-13.59306	0.93620
z	16.40767	-14.82486	1.58281
μ [Debye]			4.68410

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.15778377	Eh
Final Single Point Energy	-1928.18867444
Nuclear Repulsion	3419.11417763	Eh
Dispersion correction	-0.030890673	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License