Cyhalothrin_CONF38_gas

Title:	Cyhalothrin_CONF38_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455791
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_CONF38_gas
Cl	2.534573	0.712540	1.430789
F	5.279926	-0.469435	1.650353
F	4.642210	-2.497571	1.991736
F	4.138556	-0.951243	3.404360
O	-1.772172	-1.368843	0.171285
O	-2.143302	-3.556815	0.433926
O	-2.068167	3.573868	-0.767074
N	-4.464688	-1.708018	-1.841180
C	0.767005	-2.384857	-1.301929
C	1.055372	-1.683234	-0.000420
C	0.061537	-2.829196	-0.041609
C	0.039695	-1.602245	-2.369484
C	1.771820	-3.356915	-1.875518
C	2.311113	-1.880873	0.723183
C	-1.387808	-2.655481	0.210230
C	3.006856	-0.945056	1.357586
C	-3.152104	-1.080552	0.334363
C	4.276609	-1.219093	2.105708
C	-3.268772	0.398208	0.602315
C	-3.883526	-1.449989	-0.884504
C	-2.629213	1.288076	-0.251560
C	-3.987307	0.859032	1.691777
C	-2.683040	2.647570	0.010826
C	-4.065485	2.226727	1.923626
C	-3.411875	3.121590	1.098118
C	-1.024770	3.190162	-1.568919
C	-1.127865	3.415458	-2.931262
C	0.122707	2.625074	-1.026520
C	-0.066396	3.077294	-3.759163
C	1.171123	2.280963	-1.864700
C	1.081017	2.505541	-3.231892
H	0.624420	-0.693120	0.082909
H	0.406400	-3.778720	0.352825
H	-0.585839	-0.808128	-1.971154
H	0.763467	-1.131603	-3.035864
H	-0.589484	-2.259543	-2.971366
H	1.282689	-4.020814	-2.588895
H	2.562992	-2.823766	-2.404513
H	2.242355	-3.987926	-1.122544
H	2.712637	-2.885822	0.754671
H	-3.573199	-1.654113	1.165595
H	-2.089368	0.920886	-1.114742
H	-4.481369	0.164477	2.358886
H	-4.627697	2.596922	2.770111
H	-3.456073	4.186000	1.286698
H	-2.030023	3.855667	-3.334994
H	0.196511	2.455806	0.040288
H	-0.143534	3.257996	-4.822929
H	2.064204	1.840327	-1.441507
H	1.905293	2.243064	-3.881064

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	1.725119
F2	C18	1.332659
F3	C18	1.334601
F4	C18	1.333154
O5	C17	1.419126
O5	C15	1.343387
O6	C15	1.197169
O7	C26	1.370716
O7	C23	1.356918
N8	C20	1.148720
C9	C12	1.510343
C9	C10	1.506438
C9	C13	1.511143
C9	C11	1.511135
C10	C14	1.462719
C10	C11	1.517443
C10	H32	1.083046
C11	H33	1.084484
C11	C15	1.481283
C12	H35	1.090602
C12	H34	1.086546
C12	H36	1.090949
C13	H38	1.090888
C13	H39	1.089288
C13	H37	1.090375
C14	H40	1.082652
C14	C16	1.327509
C16	C18	1.499018
C17	H41	1.094185
C17	C19	1.507362
C17	C20	1.468706
C19	C22	1.384044
C19	C21	1.389246
C21	H42	1.082287
C21	C23	1.385629
C22	H43	1.082376
C22	C24	1.389408
C23	C25	1.392156
C24	H44	1.081510
C24	C25	1.381828
C25	H45	1.081889
C26	C27	1.384690
C26	C28	1.389325
C27	H46	1.081976
C27	C29	1.387981
C28	H47	1.082672
C28	C30	1.385689
C29	H48	1.081759
C29	C31	1.386172
C30	H49	1.082056
C30	C31	1.388441
C31	H50	1.081550

Total SCF energy

	Value	Units
Total Energy	-1928.16236343	Eh
Nuclear Repulsion	3280.61200263	Eh
Electronic Energy	-5208.77436606	Eh
One Electron Energy	-9167.40597698	Eh
Two Electron Energy	3958.63161091	Eh
Potential Energy	-3849.84829539	Eh
Kinetic Energy	1921.68593196	Eh
Virial Ratio	2.00337018
Dispersion correction	-0.029160007	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.28546	23.91512	0.62966
y	0.84745	-0.34043	0.50702
z	-27.21619	27.14562	-0.07057
μ [Debye]			2.06265

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16236343	Eh
Final Single Point Energy	-1928.19152344
Nuclear Repulsion	3280.61200263	Eh
Dispersion correction	-0.029160007	Eh

Report data

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