Cyhalothrin_gamma_CONF282_gas

Title:	Cyhalothrin_gamma_CONF282_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456202
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_CONF282_gas
Cl	-2.772435	4.959502	-2.372582
F	-5.082891	4.052410	-0.692778
F	-3.579507	4.985542	0.528621
F	-3.929454	2.867449	0.683965
O	1.935573	1.247597	-0.468081
O	-0.159684	0.811029	0.174296
O	0.854007	-3.632188	2.035031
N	4.671191	2.000129	1.221530
C	-0.747202	0.975339	-2.887949
C	-1.053632	2.340485	-2.342858
C	0.280688	1.671256	-2.023560
C	-1.488717	-0.246161	-2.402503
C	-0.400489	0.904431	-4.357104
C	-2.069264	2.577393	-1.311753
C	0.608796	1.196644	-0.665097
C	-2.843537	3.654491	-1.245490
C	2.416268	0.757270	0.782731
C	-3.865816	3.886797	-0.172238
C	2.589482	-0.741111	0.749375
C	3.682281	1.454467	1.014015
C	1.686266	-1.540073	1.430722
C	3.616646	-1.316502	0.008843
C	1.803387	-2.924123	1.372316
C	3.721127	-2.694874	-0.044653
C	2.820453	-3.508199	0.628247
C	1.095512	-4.925608	2.410872
C	2.169056	-5.248768	3.230598
C	0.200329	-5.899159	1.998207
C	2.342620	-6.563687	3.632040
C	0.379258	-7.210014	2.415879
C	1.450781	-7.547574	3.228075
H	-0.950087	3.149720	-3.055804
H	1.130139	2.086231	-2.552776
H	-2.406903	-0.364498	-2.979221
H	-0.881738	-1.138691	-2.561484
H	-1.756213	-0.221101	-1.350909
H	0.237238	0.042837	-4.560759
H	-1.304290	0.801332	-4.959290
H	0.125873	1.795612	-4.700375
H	-2.200059	1.832454	-0.539863
H	1.732058	1.034916	1.590215
H	0.875910	-1.101230	1.998477
H	4.334139	-0.697014	-0.513913
H	4.515629	-3.151530	-0.619403
H	2.915565	-4.584177	0.567797
H	2.857542	-4.479540	3.556798
H	-0.632625	-5.625404	1.364228
H	3.176567	-6.817649	4.272701
H	-0.322448	-7.970160	2.099271
H	1.588499	-8.570908	3.549609

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	1.725817
F2	C18	1.334039
F3	C18	1.334323
F4	C18	1.332743
O5	C15	1.342292
O5	C17	1.426891
O6	C15	1.201599
O7	C23	1.357155
O7	C26	1.368399
N8	C20	1.148369
C9	C11	1.512622
C9	C10	1.501548
C9	C13	1.511176
C9	C12	1.509160
C10	H32	1.083455
C10	C14	1.466564
C10	C11	1.526509
C11	C15	1.475918
C11	H33	1.083439
C12	H36	1.085372
C12	H35	1.091012
C12	H34	1.090721
C13	H37	1.091107
C13	H38	1.090923
C13	H39	1.090457
C14	C16	1.328168
C14	H40	1.080674
C16	C18	1.500297
C17	H41	1.094194
C17	C20	1.463682
C17	C19	1.508728
C19	C22	1.390873
C19	C21	1.385053
C21	H42	1.082407
C21	C23	1.390224
C22	C24	1.383361
C22	H43	1.082513
C23	C25	1.388959
C24	C25	1.387626
C24	H44	1.081714
C25	H45	1.081864
C26	C27	1.388841
C26	C28	1.385441
C27	C29	1.385746
C27	H46	1.082650
C28	C30	1.387374
C28	H47	1.081981
C29	C31	1.388020
C29	H48	1.081855
C30	H49	1.081875
C30	C31	1.386279
C31	H50	1.081463

Total SCF energy

	Value	Units
Total Energy	-1928.16482865	Eh
Nuclear Repulsion	3063.69105280	Eh
Electronic Energy	-4991.85588145	Eh
One Electron Energy	-8734.29844905	Eh
Two Electron Energy	3742.44256760	Eh
Potential Energy	-3849.83843648	Eh
Kinetic Energy	1921.67360783	Eh
Virial Ratio	2.00337790
Dispersion correction	-0.024086579	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.55718	-27.37307	0.18411
y	-49.54387	47.33150	-2.21236
z	-6.89492	5.73624	-1.15868
μ [Debye]			6.36516

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16482865	Eh
Final Single Point Energy	-1928.18891523
Nuclear Repulsion	3063.6910528	Eh
Dispersion correction	-0.024086579	Eh

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