Cyhalothrin_CONF219_gas

Title:	Cyhalothrin_CONF219_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455753
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_CONF219_gas
Cl	2.724954	-4.994275	-1.686687
F	5.544081	-2.599186	-0.515213
F	5.255744	-3.498338	-2.451206
F	5.538145	-4.741953	-0.722782
O	-0.702874	0.255634	-0.718994
O	-1.361839	-1.876478	-0.926061
O	-3.741074	3.662828	2.157145
N	-1.286953	2.778552	-2.792455
C	0.770519	-2.359174	1.308564
C	1.371093	-2.696373	-0.027034
C	0.695752	-1.353198	0.180692
C	-0.449408	-3.135913	1.741899
C	1.670893	-1.992501	2.464837
C	2.820070	-2.724248	-0.244909
C	-0.562297	-1.068239	-0.540912
C	3.483848	-3.644958	-0.933689
C	-1.910849	0.706064	-1.330042
C	4.966843	-3.618421	-1.155021
C	-2.942366	1.046705	-0.283642
C	-1.546869	1.867512	-2.143432
C	-2.834678	2.235478	0.429705
C	-3.960797	0.146815	-0.010273
C	-3.769653	2.530620	1.411173
C	-4.882027	0.448251	0.984062
C	-4.795758	1.632243	1.691343
C	-2.958345	4.716714	1.760188
C	-3.258387	5.423452	0.603771
C	-1.890357	5.084563	2.561489
C	-2.472702	6.508844	0.250715
C	-1.117110	6.179748	2.202872
C	-1.401932	6.890664	1.047307
H	0.795959	-3.403789	-0.613477
H	1.350122	-0.495204	0.285483
H	-0.135031	-4.015913	2.304793
H	-1.078314	-2.531073	2.397388
H	-1.059830	-3.474493	0.909489
H	1.101842	-1.458657	3.226641
H	2.084592	-2.890300	2.926144
H	2.504374	-1.352282	2.178423
H	3.404276	-1.920279	0.185096
H	-2.304446	-0.060647	-2.003078
H	-2.033634	2.929950	0.208245
H	-4.032432	-0.781516	-0.560776
H	-5.681833	-0.245698	1.204890
H	-5.517805	1.874750	2.459851
H	-4.096458	5.126786	-0.014141
H	-1.675203	4.521772	3.460381
H	-2.700599	7.058942	-0.652419
H	-0.284808	6.472613	2.829117
H	-0.793297	7.739591	0.767118

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	1.721506
F2	C18	1.334690
F3	C18	1.333409
F4	C18	1.332494
O5	C15	1.343173
O5	C17	1.426699
O6	C15	1.200357
O7	C23	1.356166
O7	C26	1.371465
N8	C20	1.148382
C9	C13	1.510659
C9	C11	1.513167
C9	C10	1.502736
C9	C12	1.509743
C10	C14	1.465531
C10	H32	1.084035
C10	C11	1.517681
C11	H33	1.084129
C11	C15	1.478040
C12	H35	1.091339
C12	H34	1.090909
C12	H36	1.086351
C13	H37	1.090483
C13	H39	1.089314
C13	H38	1.090868
C14	C16	1.327677
C14	H40	1.082851
C16	C18	1.499655
C17	C20	1.463915
C17	H41	1.093500
C17	C19	1.508316
C19	C22	1.386266
C19	C21	1.390555
C21	C23	1.387287
C21	H42	1.083055
C22	C24	1.388607
C22	H43	1.081658
C23	C25	1.392289
C24	C25	1.381856
C24	H44	1.081675
C25	H45	1.082019
C26	C28	1.384917
C26	C27	1.388094
C27	C29	1.385650
C27	H46	1.082677
C28	C30	1.387785
C28	H47	1.082142
C29	C31	1.388126
C29	H48	1.081756
C30	C31	1.386310
C30	H49	1.081979
C31	H50	1.081489

Total SCF energy

	Value	Units
Total Energy	-1928.16632507	Eh
Nuclear Repulsion	3053.60393665	Eh
Electronic Energy	-4981.77026172	Eh
One Electron Energy	-8714.07964848	Eh
Two Electron Energy	3732.30938676	Eh
Potential Energy	-3849.84316756	Eh
Kinetic Energy	1921.67684249	Eh
Virial Ratio	2.00337699
Dispersion correction	-0.024234955	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.05486	36.30447	-0.75039
y	29.81244	-29.66308	0.14936
z	25.70264	-24.02444	1.67820
μ [Debye]			4.68806

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16632507	Eh
Final Single Point Energy	-1928.19056003
Nuclear Repulsion	3053.60393665	Eh
Dispersion correction	-0.024234955	Eh

Report data

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