Cyhalothrin_gamma_CONF182_gas

Title:	Cyhalothrin_gamma_CONF182_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456140
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_CONF182_gas
Cl	-3.440107	4.548909	-2.069334
F	-5.346650	2.583673	-0.812157
F	-4.263469	0.817479	-1.404482
F	-5.052396	2.153846	-2.896963
O	1.515998	1.558779	1.069387
O	-0.131323	0.461393	0.035056
O	2.301272	-4.201058	0.263526
N	3.120894	1.206825	3.945841
C	0.459451	2.614960	-2.191765
C	-0.743903	3.109600	-1.439546
C	0.497819	2.671513	-0.678672
C	0.417398	1.295705	-2.922642
C	1.286661	3.659122	-2.902790
C	-2.003891	2.358688	-1.418986
C	0.549360	1.444873	0.141016
C	-3.193787	2.885400	-1.683817
C	1.757860	0.405884	1.865271
C	-4.471674	2.101236	-1.696400
C	2.529973	-0.651767	1.112609
C	2.522647	0.876283	3.022837
C	2.030924	-1.941745	1.049920
C	3.729837	-0.325966	0.491355
C	2.751296	-2.924423	0.380143
C	4.424571	-1.307435	-0.194735
C	3.946714	-2.607797	-0.247701
C	1.657867	-4.791566	1.316777
C	2.140021	-4.694954	2.616260
C	0.526827	-5.542809	1.036864
C	1.472765	-5.352638	3.637524
C	-0.124006	-6.204831	2.067075
C	0.340833	-6.109166	3.369929
H	-0.869664	4.185935	-1.444309
H	1.079518	3.486144	-0.263727
H	-0.165744	0.527134	-2.424500
H	-0.009099	1.445385	-3.915430
H	1.428147	0.905904	-3.051635
H	0.883881	3.850209	-3.898471
H	1.303464	4.607651	-2.365244
H	2.318219	3.322910	-3.018028
H	-1.969297	1.303816	-1.185860
H	0.815699	-0.014174	2.232428
H	1.081434	-2.180938	1.512745
H	4.123093	0.680922	0.547327
H	5.359538	-1.064674	-0.681454
H	4.493836	-3.380057	-0.771905
H	3.029946	-4.117196	2.831349
H	0.167266	-5.608535	0.018532
H	1.848204	-5.276911	4.649367
H	-1.004657	-6.793428	1.847127
H	-0.172462	-6.622909	4.171221

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	1.725271
F2	C18	1.334247
F3	C18	1.332891
F4	C18	1.334675
O5	C17	1.421652
O5	C15	1.345079
O6	C15	1.200746
O7	C26	1.368213
O7	C23	1.358646
N8	C20	1.148518
C9	C10	1.502852
C9	C11	1.514636
C9	C12	1.508769
C9	C13	1.510002
C10	H32	1.083668
C10	C11	1.520764
C10	C14	1.466922
C11	H33	1.083594
C11	C15	1.476208
C12	H34	1.085772
C12	H35	1.090840
C12	H36	1.090962
C13	H38	1.090388
C13	H39	1.091068
C13	H37	1.090929
C14	C16	1.327936
C14	H40	1.080879
C16	C18	1.499355
C17	C20	1.464969
C17	C19	1.510392
C17	H41	1.094952
C19	C22	1.389884
C19	C21	1.384566
C21	C23	1.390393
C21	H42	1.083029
C22	H43	1.082408
C22	C24	1.384434
C23	C25	1.386890
C24	H44	1.081661
C24	C25	1.386396
C25	H45	1.081905
C26	C27	1.389411
C26	C28	1.386351
C27	H46	1.082605
C27	C29	1.385914
C28	C30	1.386792
C28	H47	1.081945
C29	H48	1.081904
C29	C31	1.387520
C30	C31	1.386599
C30	H49	1.081836
C31	H50	1.081422

Total SCF energy

	Value	Units
Total Energy	-1928.16406627	Eh
Nuclear Repulsion	3099.97791889	Eh
Electronic Energy	-5028.14198516	Eh
One Electron Energy	-8806.79420965	Eh
Two Electron Energy	3778.65222449	Eh
Potential Energy	-3849.84065184	Eh
Kinetic Energy	1921.67658557	Eh
Virial Ratio	2.00337595
Dispersion correction	-0.024688392	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.65763	-39.71568	0.94195
y	-21.64407	21.32500	-0.31907
z	3.21226	-4.18535	-0.97309
μ [Debye]			3.53665

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16406627	Eh
Final Single Point Energy	-1928.18875466
Nuclear Repulsion	3099.97791889	Eh
Dispersion correction	-0.024688392	Eh

Report data

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