Cyhalothrin_CONF127_gas

Title:	Cyhalothrin_CONF127_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455705
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_CONF127_gas
Cl	5.220333	-2.369734	-0.560081
F	3.527110	-5.821456	-0.026075
F	5.087953	-4.860685	1.101146
F	5.414662	-5.370824	-0.960980
O	-0.766733	-0.569562	0.470738
O	0.940282	0.594497	-0.404182
O	-4.187395	4.215799	-0.449713
N	-1.792071	-0.079285	3.592067
C	1.161883	-1.883296	-2.308573
C	2.159795	-2.025933	-1.193853
C	0.702261	-1.742401	-0.874785
C	1.281607	-0.675085	-3.205640
C	0.673847	-3.110104	-3.042464
C	2.716421	-3.324594	-0.803471
C	0.347277	-0.438590	-0.276119
C	3.987887	-3.570441	-0.509537
C	-1.280975	0.584172	1.115785
C	4.505902	-4.916762	-0.096207
C	-2.545083	1.069765	0.445800
C	-1.560383	0.198922	2.502121
C	-2.749480	2.433335	0.304681
C	-3.506757	0.162449	0.018892
C	-3.937209	2.895846	-0.252476
C	-4.674345	0.635709	-0.555275
C	-4.900158	1.996587	-0.686318
C	-3.765236	5.143787	0.461850
C	-3.891903	4.944696	1.831030
C	-3.254370	6.333386	-0.034949
C	-3.492129	5.947145	2.701061
C	-2.869893	7.331598	0.847047
C	-2.980871	7.142294	2.216305
H	2.821536	-1.176225	-1.071621
H	0.124017	-2.576121	-0.492723
H	1.916880	-0.919016	-4.058252
H	0.303671	-0.386423	-3.594720
H	1.711665	0.188976	-2.706955
H	0.515857	-3.969074	-2.391570
H	-0.276533	-2.898437	-3.534213
H	1.388828	-3.404044	-3.812147
H	2.030890	-4.160127	-0.738027
H	-0.534133	1.384008	1.128013
H	-1.988469	3.134507	0.625933
H	-3.351933	-0.901527	0.136103
H	-5.429076	-0.062407	-0.891362
H	-5.817145	2.368611	-1.123559
H	-4.303024	4.021243	2.218736
H	-3.167926	6.472462	-1.104595
H	-3.590616	5.791867	3.767263
H	-2.474761	8.260540	0.457729
H	-2.675328	7.921463	2.901080

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	1.721388
F2	C18	1.334700
F3	C18	1.332510
F4	C18	1.334110
O5	C15	1.347578
O5	C17	1.418320
O6	C15	1.198050
O7	C26	1.367599
O7	C23	1.357855
N8	C20	1.148504
C9	C10	1.502922
C9	C12	1.509582
C9	C11	1.512234
C9	C13	1.510574
C10	C11	1.518750
C10	H32	1.083903
C10	C14	1.465862
C11	C15	1.477951
C11	H33	1.084171
C12	H36	1.086388
C12	H34	1.090881
C12	H35	1.091361
C13	H39	1.090876
C13	H38	1.090799
C13	H37	1.089244
C14	H40	1.082752
C14	C16	1.327955
C16	C18	1.500587
C17	C20	1.465747
C17	C19	1.510844
C17	H41	1.094377
C19	C21	1.386007
C19	C22	1.389349
C21	H42	1.083505
C21	C23	1.391057
C22	H43	1.081552
C22	C24	1.384523
C23	C25	1.387140
C24	C25	1.385696
C24	H44	1.081637
C25	H45	1.081872
C26	C27	1.389365
C26	C28	1.386701
C27	C29	1.386246
C27	H46	1.082637
C28	H47	1.082108
C28	C30	1.386422
C29	C31	1.387355
C29	H48	1.081942
C30	H49	1.081957
C30	C31	1.386730
C31	H50	1.081378

Total SCF energy

	Value	Units
Total Energy	-1928.16474255	Eh
Nuclear Repulsion	3005.82438421	Eh
Electronic Energy	-4933.98912676	Eh
One Electron Energy	-8618.27299984	Eh
Two Electron Energy	3684.28387308	Eh
Potential Energy	-3849.83498313	Eh
Kinetic Energy	1921.67024058	Eh
Virial Ratio	2.00337961
Dispersion correction	-0.023431728	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.60031	40.54833	-1.05198
y	36.06154	-35.50730	0.55424
z	-12.59910	10.99968	-1.59942
μ [Debye]			5.06577

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16474255	Eh
Final Single Point Energy	-1928.18817428
Nuclear Repulsion	3005.82438421	Eh
Dispersion correction	-0.023431728	Eh

Report data

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