Cyhalothrin_gamma_CONF264_gas

Title:	Cyhalothrin_gamma_CONF264_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456189
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_CONF264_gas
Cl	-2.377644	4.485563	-3.009122
F	-0.950645	5.179778	0.533955
F	-2.388458	6.301800	-0.607779
F	-0.393446	6.038686	-1.360794
O	0.818368	-0.382079	-1.875080
O	0.560266	1.285816	-0.409812
O	1.586521	-4.458145	1.250903
N	3.378068	-1.811305	-3.393443
C	-2.470949	0.464741	-0.775279
C	-2.216701	1.735847	-1.529419
C	-1.297749	0.537127	-1.729509
C	-2.250819	0.382487	0.715226
C	-3.632854	-0.378726	-1.245921
C	-1.761256	2.966528	-0.869385
C	0.095964	0.557685	-1.243409
C	-1.814007	4.178696	-1.408099
C	2.179647	-0.504513	-1.474618
C	-1.381885	5.430539	-0.702843
C	2.328464	-1.215265	-0.150912
C	2.836480	-1.241725	-2.556251
C	1.884591	-2.522560	-0.015087
C	2.888696	-0.548097	0.928723
C	2.012790	-3.170059	1.206573
C	3.021110	-1.207182	2.139463
C	2.588912	-2.514908	2.289851
C	1.330775	-5.052728	2.457344
C	2.080895	-6.160610	2.816573
C	0.308910	-4.591451	3.276619
C	1.797854	-6.819181	4.004610
C	0.041134	-5.252556	4.464857
C	0.782778	-6.366621	4.833223
H	-2.864504	1.905920	-2.381650
H	-1.426315	0.006179	-2.665422
H	-2.102353	-0.657154	1.011180
H	-1.390860	0.942201	1.072202
H	-3.133709	0.751635	1.239087
H	-4.557067	-0.062166	-0.760378
H	-3.784255	-0.306059	-2.323304
H	-3.471422	-1.430227	-1.003955
H	-1.372534	2.896644	0.135645
H	2.648465	0.483016	-1.412598
H	1.450781	-3.056621	-0.852252
H	3.210966	0.479349	0.827212
H	3.465101	-0.697132	2.983607
H	2.705794	-3.015981	3.241406
H	2.871855	-6.505734	2.163982
H	-0.275419	-3.728444	2.983498
H	2.379519	-7.687499	4.283917
H	-0.757118	-4.897677	5.103208
H	0.566060	-6.881187	5.759500

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	1.724856
F2	C18	1.333611
F3	C18	1.334662
F4	C18	1.334074
O5	C17	1.424233
O5	C15	1.343143
O6	C15	1.200265
O7	C26	1.369100
O7	C23	1.357511
N8	C20	1.148316
C9	C11	1.513999
C9	C13	1.510948
C9	C12	1.508916
C9	C10	1.499693
C10	H32	1.083915
C10	C14	1.468894
C10	C11	1.523627
C11	C15	1.476195
C11	H33	1.083683
C12	H34	1.091093
C12	H35	1.086389
C12	H36	1.090961
C13	H37	1.090932
C13	H38	1.090393
C13	H39	1.090991
C14	C16	1.327534
C14	H40	1.079849
C16	C18	1.500409
C17	H41	1.094920
C17	C20	1.464528
C17	C19	1.509805
C19	C22	1.387294
C19	C21	1.387261
C21	C23	1.388576
C21	H42	1.083632
C22	C24	1.384853
C22	H43	1.081576
C23	C25	1.390910
C24	C25	1.385481
C24	H44	1.081600
C25	H45	1.081754
C26	C28	1.388595
C26	C27	1.385326
C27	C29	1.387537
C27	H46	1.081944
C28	H47	1.082655
C28	C30	1.385884
C29	H48	1.081815
C29	C31	1.386286
C30	H49	1.081960
C30	C31	1.388117
C31	H50	1.081542

Total SCF energy

	Value	Units
Total Energy	-1928.16349552	Eh
Nuclear Repulsion	3091.49546897	Eh
Electronic Energy	-5019.65896449	Eh
One Electron Energy	-8789.89011447	Eh
Two Electron Energy	3770.23114998	Eh
Potential Energy	-3849.83486776	Eh
Kinetic Energy	1921.67137224	Eh
Virial Ratio	2.00337837
Dispersion correction	-0.024635240	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.17052	-0.91512	-1.08564
y	-51.89545	50.69892	-1.19653
z	23.32819	-21.62279	1.70540
μ [Debye]			5.97116

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16349552	Eh
Final Single Point Energy	-1928.18813076
Nuclear Repulsion	3091.49546897	Eh
Dispersion correction	-0.024635240	Eh

Report data

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