Cyhalothrin_gamma_CONF153_gas

Title:	Cyhalothrin_gamma_CONF153_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456121
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_CONF153_gas
Cl	-4.019260	3.595330	-2.504143
F	-2.172373	5.893825	-2.979397
F	-1.861951	4.396186	-4.485849
F	-0.348484	4.750539	-2.995003
O	-0.162793	-1.194922	-0.783597
O	0.595176	0.860839	-1.227312
O	2.681964	-2.662883	3.376562
N	0.663579	-4.243671	-1.765134
C	-1.703077	1.621269	0.799927
C	-2.236846	1.883432	-0.579967
C	-1.582828	0.546388	-0.259479
C	-0.486596	2.353154	1.311081
C	-2.726819	1.354267	1.878171
C	-1.629499	2.872510	-1.476008
C	-0.274841	0.144623	-0.812862
C	-2.305814	3.654454	-2.309942
C	1.093245	-1.733188	-1.181718
C	-1.664291	4.679671	-3.197378
C	2.126748	-1.611746	-0.088233
C	0.833811	-3.137819	-1.506435
C	1.896289	-2.231504	1.134805
C	3.278056	-0.872380	-0.301627
C	2.842710	-2.119653	2.143046
C	4.214840	-0.764172	0.716464
C	4.006144	-1.386127	1.933090
C	1.925637	-3.791112	3.544827
C	2.129838	-4.927604	2.773398
C	0.981638	-3.784988	4.559225
C	1.373151	-6.060992	3.024561
C	0.239613	-4.930092	4.807599
C	0.427768	-6.068798	4.040082
H	-3.313236	1.802652	-0.674122
H	-2.276369	-0.279781	-0.156856
H	-0.785975	3.321268	1.714946
H	-0.023723	1.786872	2.120577
H	0.279548	2.528526	0.561705
H	-3.070507	2.291106	2.319071
H	-3.601227	0.828511	1.493636
H	-2.297966	0.746295	2.676098
H	-0.555813	2.989927	-1.455840
H	1.454183	-1.238366	-2.088909
H	0.989564	-2.802840	1.294412
H	3.440232	-0.376251	-1.248977
H	5.118110	-0.190592	0.558952
H	4.735113	-1.309372	2.728991
H	2.871400	-4.930981	1.984956
H	0.840876	-2.891426	5.152679
H	1.528834	-6.945180	2.421606
H	-0.493284	-4.926818	5.603248
H	-0.156354	-6.958278	4.232482

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	1.725429
F2	C18	1.334104
F3	C18	1.334013
F4	C18	1.333164
O5	C15	1.344542
O5	C17	1.423328
O6	C15	1.200693
O7	C26	1.368665
O7	C23	1.357387
N8	C20	1.148396
C9	C13	1.510612
C9	C11	1.513991
C9	C10	1.502580
C9	C12	1.508894
C10	H32	1.083516
C10	C14	1.466300
C10	C11	1.522544
C11	C15	1.475967
C11	H33	1.083552
C12	H36	1.085954
C12	H34	1.090862
C12	H35	1.090968
C13	H39	1.090978
C13	H38	1.090356
C13	H37	1.090954
C14	H40	1.080275
C14	C16	1.328264
C16	C18	1.500055
C17	C19	1.509499
C17	H41	1.094587
C17	C20	1.464833
C19	C21	1.390336
C19	C22	1.384814
C21	C23	1.387362
C21	H42	1.083536
C22	H43	1.081627
C22	C24	1.387726
C23	C25	1.391302
C24	H44	1.081527
C24	C25	1.382230
C25	H45	1.082010
C26	C28	1.385704
C26	C27	1.388674
C27	C29	1.385722
C27	H46	1.082389
C28	H47	1.081876
C28	C30	1.386922
C29	C31	1.387477
C29	H48	1.081471
C30	H49	1.081761
C30	C31	1.386051
C31	H50	1.081384

Total SCF energy

	Value	Units
Total Energy	-1928.16450542	Eh
Nuclear Repulsion	3110.23248948	Eh
Electronic Energy	-5038.39699490	Eh
One Electron Energy	-8827.38570485	Eh
Two Electron Energy	3788.98870995	Eh
Potential Energy	-3849.84361038	Eh
Kinetic Energy	1921.67910496	Eh
Virial Ratio	2.00337486
Dispersion correction	-0.024876463	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.16416	-14.07825	0.08590
y	-34.27266	34.19556	-0.07710
z	40.77695	-39.05299	1.72397
μ [Debye]			4.39179

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16450542	Eh
Final Single Point Energy	-1928.18938188
Nuclear Repulsion	3110.23248948	Eh
Dispersion correction	-0.024876463	Eh

Report data

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