Cyhalothrin_gamma_CONF250_gas

Title:	Cyhalothrin_gamma_CONF250_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456182
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_CONF250_gas
Cl	-3.795016	3.658717	-1.715327
F	-4.026073	0.653530	0.727523
F	-5.476994	1.432628	-0.658635
F	-4.786200	2.654470	0.967491
O	2.249230	1.726863	-0.075055
O	0.371611	0.649750	0.477494
O	2.487052	-3.585168	2.210398
N	5.075917	2.525321	1.430170
C	-0.209877	1.227380	-2.591334
C	-1.031242	2.195749	-1.785706
C	0.450776	2.030417	-1.490324
C	-0.420825	-0.260075	-2.446785
C	0.140803	1.640126	-4.000426
C	-2.093609	1.733629	-0.886005
C	0.963120	1.384970	-0.264980
C	-3.303613	2.275740	-0.807983
C	2.905490	1.125677	1.036649
C	-4.402180	1.748652	0.067105
C	3.237785	-0.325327	0.784523
C	4.118316	1.919283	1.245453
C	2.696109	-1.302891	1.605180
C	4.058147	-0.681515	-0.278793
C	2.988563	-2.636212	1.367951
C	4.335783	-2.018764	-0.512396
C	3.802505	-3.002327	0.306716
C	1.404263	-4.316333	1.814112
C	0.599480	-3.968230	0.737371
C	1.117292	-5.446162	2.571338
C	-0.493287	-4.765469	0.423667
C	0.021439	-6.226465	2.246767
C	-0.789305	-5.894070	1.169658
H	-1.250992	3.130368	-2.288107
H	1.071493	2.850497	-1.832340
H	0.468087	-0.797115	-2.781747
H	-0.633785	-0.584589	-1.431944
H	-1.253765	-0.573891	-3.077219
H	-0.642097	1.333085	-4.694909
H	0.261502	2.719337	-4.095081
H	1.072947	1.171754	-4.319738
H	-1.895961	0.879342	-0.254935
H	2.289351	1.212036	1.937602
H	2.040219	-1.038087	2.424710
H	4.490174	0.079369	-0.916690
H	4.979943	-2.299384	-1.334654
H	4.021731	-4.047772	0.132178
H	0.805195	-3.083236	0.149713
H	1.753076	-5.700948	3.409059
H	-1.120862	-4.490696	-0.413883
H	-0.197791	-7.104170	2.840430
H	-1.643294	-6.507840	0.918060

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	1.725507
F2	C18	1.333004
F3	C18	1.334839
F4	C18	1.333669
O5	C17	1.424074
O5	C15	1.344262
O6	C15	1.200708
O7	C23	1.364459
O7	C26	1.365312
N8	C20	1.148217
C9	C11	1.514448
C9	C13	1.509595
C9	C10	1.503800
C9	C12	1.509277
C10	C11	1.520185
C10	H32	1.083609
C10	C14	1.466847
C11	H33	1.083880
C11	C15	1.476674
C12	H34	1.091227
C12	H35	1.086537
C12	H36	1.090741
C13	H37	1.090648
C13	H38	1.090057
C13	H39	1.090974
C14	C16	1.328187
C14	H40	1.080333
C16	C18	1.500150
C17	C19	1.509768
C17	H41	1.094898
C17	C20	1.464362
C19	C22	1.389426
C19	C21	1.386550
C21	H42	1.082563
C21	C23	1.385479
C22	H43	1.082822
C22	C24	1.385600
C23	C25	1.386637
C24	H44	1.081572
C24	C25	1.386624
C25	H45	1.082349
C26	C28	1.390057
C26	C27	1.388605
C27	H46	1.082070
C27	C29	1.388575
C28	H47	1.082088
C28	C30	1.383876
C29	H48	1.082054
C29	C31	1.384872
C30	C31	1.388509
C30	H49	1.082065
C31	H50	1.081347

Total SCF energy

	Value	Units
Total Energy	-1928.16287998	Eh
Nuclear Repulsion	3149.25751471	Eh
Electronic Energy	-5077.42039470	Eh
One Electron Energy	-8905.10694980	Eh
Two Electron Energy	3827.68655510	Eh
Potential Energy	-3849.83350576	Eh
Kinetic Energy	1921.67062578	Eh
Virial Ratio	2.00337844
Dispersion correction	-0.025445170	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.05927	-31.85923	0.20004
y	-28.59912	27.63224	-0.96687
z	-13.54063	11.98343	-1.55720
μ [Debye]			4.68665

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16287998	Eh
Final Single Point Energy	-1928.18832515
Nuclear Repulsion	3149.25751471	Eh
Dispersion correction	-0.025445170	Eh

Report data

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