Cyhalothrin_CONF8_gas

Title:	Cyhalothrin_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455825
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_CONF8_gas
Cl	2.980199	-4.217532	0.873966
F	4.716771	-4.459823	-1.546766
F	5.787219	-3.449838	0.014533
F	5.168302	-2.364781	-1.740970
O	-1.476371	-0.192306	-1.468945
O	-1.407544	-1.711757	0.173827
O	-3.286488	3.485861	1.596377
N	-3.633444	0.605502	-3.849396
C	1.268838	-0.097986	0.737010
C	1.556168	-1.488282	0.233493
C	0.597193	-0.595162	-0.523573
C	0.479568	0.032627	2.017449
C	2.284226	1.004951	0.558211
C	2.830832	-1.848917	-0.396352
C	-0.843255	-0.928317	-0.534773
C	3.504678	-2.976962	-0.199404
C	-2.885874	-0.320975	-1.522983
C	4.802589	-3.312267	-0.874993
C	-3.592654	0.439563	-0.421721
C	-3.282113	0.201771	-2.833343
C	-3.050919	1.623340	0.065272
C	-4.802450	-0.035149	0.053313
C	-3.736968	2.329556	1.044346
C	-5.483960	0.689020	1.021528
C	-4.959827	1.865518	1.520297
C	-2.071707	3.989245	1.213483
C	-1.956079	4.719143	0.039717
C	-0.975126	3.789344	2.037138
C	-0.722877	5.246255	-0.312175
C	0.252747	4.327026	1.678755
C	0.383801	5.049715	0.502018
H	1.079105	-2.277773	0.802556
H	0.958629	-0.147606	-1.442987
H	-0.212358	-0.789625	2.182152
H	1.163568	0.065498	2.866771
H	-0.094485	0.961282	2.016108
H	3.028594	0.972367	1.355353
H	2.814121	0.954232	-0.392163
H	1.787603	1.975832	0.600657
H	3.260168	-1.140035	-1.093648
H	-3.179209	-1.375478	-1.478439
H	-2.107250	1.988113	-0.318459
H	-5.214342	-0.962541	-0.323454
H	-6.430594	0.326082	1.398237
H	-5.483036	2.429922	2.280720
H	-2.824020	4.873481	-0.588397
H	-1.090897	3.231415	2.957445
H	-0.629050	5.816409	-1.226674
H	1.107983	4.181846	2.325786
H	1.341986	5.468241	0.225370

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	1.722270
F2	C18	1.332490
F3	C18	1.334046
F4	C18	1.334688
O5	C17	1.416395
O5	C15	1.347303
O6	C15	1.197629
O7	C26	1.369561
O7	C23	1.358202
N8	C20	1.148388
C9	C13	1.509785
C9	C12	1.509812
C9	C10	1.506324
C9	C11	1.512402
C10	C14	1.466810
C10	H32	1.083844
C10	C11	1.513422
C11	H33	1.084557
C11	C15	1.478516
C12	H34	1.087192
C12	H35	1.091002
C12	H36	1.091759
C13	H37	1.091137
C13	H39	1.091351
C13	H38	1.089299
C14	C16	1.328662
C14	H40	1.083081
C16	C18	1.501141
C17	C19	1.513517
C17	C20	1.465371
C17	H41	1.095448
C19	C21	1.389952
C19	C22	1.383696
C21	C23	1.388521
C21	H42	1.082044
C22	H43	1.082434
C22	C24	1.387918
C23	C25	1.391849
C24	H44	1.081550
C24	C25	1.381171
C25	H45	1.081916
C26	C28	1.385950
C26	C27	1.387028
C27	C29	1.386529
C27	H46	1.082437
C28	H47	1.082429
C28	C30	1.387520
C29	H48	1.081752
C29	C31	1.387903
C30	H49	1.082199
C30	C31	1.387143
C31	H50	1.081581

Total SCF energy

	Value	Units
Total Energy	-1928.16484537	Eh
Nuclear Repulsion	3169.44207402	Eh
Electronic Energy	-5097.60691939	Eh
One Electron Energy	-8945.27267067	Eh
Two Electron Energy	3847.66575129	Eh
Potential Energy	-3849.82690692	Eh
Kinetic Energy	1921.66206156	Eh
Virial Ratio	2.00338394
Dispersion correction	-0.027525932	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.62895	28.73281	0.10387
y	40.10103	-38.90783	1.19320
z	13.44576	-12.23825	1.20751
μ [Debye]			4.32300

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16484537	Eh
Final Single Point Energy	-1928.1923713
Nuclear Repulsion	3169.44207402	Eh
Dispersion correction	-0.027525932	Eh

Report data

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