Cyhalothrin_gamma_CONF267_gas

Title:	Cyhalothrin_gamma_CONF267_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456190
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_CONF267_gas
Cl	-3.343948	4.580092	-2.642755
F	-4.404560	1.899974	-0.044658
F	-5.411346	2.498325	-1.850510
F	-5.084365	3.930613	-0.284913
O	1.885587	1.759200	0.425968
O	-0.186495	0.928859	0.364268
O	1.005447	-3.761774	1.575120
N	4.225397	2.019627	2.737840
C	0.031271	1.977025	-2.614766
C	-0.784165	2.987928	-1.859075
C	0.543584	2.512965	-1.293465
C	-0.453842	0.554081	-2.741594
C	0.760634	2.470753	-3.841227
C	-2.079356	2.641768	-1.260051
C	0.654791	1.649312	-0.101046
C	-3.219380	3.264451	-1.534119
C	2.173909	0.926568	1.545113
C	-4.537761	2.894624	-0.922213
C	2.472575	-0.492695	1.128080
C	3.327557	1.545865	2.201089
C	1.635558	-1.513170	1.546444
C	3.569119	-0.769261	0.319261
C	1.894471	-2.822533	1.161432
C	3.812292	-2.076205	-0.066382
C	2.982532	-3.108460	0.346496
C	1.411761	-5.045865	1.811300
C	0.613863	-6.068121	1.320915
C	2.541629	-5.330266	2.568381
C	0.946817	-7.385634	1.597030
C	2.868688	-6.652050	2.826922
C	2.075703	-7.683781	2.345096
H	-0.735033	3.996258	-2.254323
H	1.350368	3.231953	-1.373972
H	0.388588	-0.116093	-2.918883
H	-0.987477	0.185533	-1.870317
H	-1.125013	0.475868	-3.597749
H	0.111389	2.423447	-4.716556
H	1.094924	3.502960	-3.732610
H	1.639109	1.855776	-4.042384
H	-2.116452	1.824776	-0.553367
H	1.340443	0.936117	2.254842
H	0.770195	-1.304212	2.162460
H	4.232340	0.024240	-0.000796
H	4.660327	-2.301405	-0.699043
H	3.184631	-4.124191	0.032733
H	-0.265086	-5.826951	0.737710
H	3.156341	-4.529704	2.959889
H	0.320226	-8.182590	1.219171
H	3.746892	-6.874049	3.418673
H	2.333753	-8.712655	2.555817

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	1.724964
F2	C18	1.333107
F3	C18	1.334893
F4	C18	1.333492
O5	C17	1.424392
O5	C15	1.343383
O6	C15	1.201387
O7	C26	1.367392
O7	C23	1.357820
N8	C20	1.148333
C9	C13	1.509948
C9	C10	1.502641
C9	C11	1.515102
C9	C12	1.508705
C10	H32	1.084142
C10	C14	1.468392
C10	C11	1.519349
C11	C15	1.476525
C11	H33	1.083663
C12	H34	1.090987
C12	H36	1.090683
C12	H35	1.086148
C13	H37	1.090852
C13	H39	1.091045
C13	H38	1.090412
C14	C16	1.327593
C14	H40	1.080858
C16	C18	1.499776
C17	C19	1.509114
C17	H41	1.094747
C17	C20	1.464492
C19	C21	1.384556
C19	C22	1.390355
C21	C23	1.389137
C21	H42	1.082586
C22	H43	1.082563
C22	C24	1.384181
C23	C25	1.389155
C24	H44	1.081729
C24	C25	1.387271
C25	H45	1.082128
C26	C28	1.389481
C26	C27	1.386408
C27	C29	1.386701
C27	H46	1.082055
C28	C30	1.385974
C28	H47	1.082612
C29	H48	1.081912
C29	C31	1.386679
C30	C31	1.387606
C30	H49	1.081987
C31	H50	1.081469

Total SCF energy

	Value	Units
Total Energy	-1928.16411984	Eh
Nuclear Repulsion	3063.34772314	Eh
Electronic Energy	-4991.51184298	Eh
One Electron Energy	-8733.56991887	Eh
Two Electron Energy	3742.05807589	Eh
Potential Energy	-3849.83649142	Eh
Kinetic Energy	1921.67237158	Eh
Virial Ratio	2.00337818
Dispersion correction	-0.024427682	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.92933	-39.07862	0.85072
y	-35.97515	34.63966	-1.33549
z	-3.68153	2.43189	-1.24964
μ [Debye]			5.12717

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16411984	Eh
Final Single Point Energy	-1928.18854753
Nuclear Repulsion	3063.34772314	Eh
Dispersion correction	-0.024427682	Eh

Report data

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