Cyhalothrin_CONF71_gas

Title:	Cyhalothrin_CONF71_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455819
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_CONF71_gas
Cl	2.739913	-5.272141	-1.083733
F	5.673726	-2.750652	-0.775257
F	5.239180	-4.110780	-2.387611
F	5.628495	-4.874698	-0.419929
O	-0.610390	0.300381	-0.771920
O	-1.215787	-1.857943	-0.762040
O	-3.554471	3.734416	2.219290
N	-1.500788	2.724814	-2.845379
C	1.110708	-2.002774	1.343873
C	1.559906	-2.582390	0.029899
C	0.932709	-1.205283	0.069913
C	-0.070324	-2.649875	2.024514
C	2.134385	-1.474946	2.321287
C	2.983097	-2.709895	-0.299064
C	-0.405028	-1.004076	-0.528210
C	3.576623	-3.801166	-0.769051
C	-1.893482	0.678286	-1.269626
C	5.040041	-3.882750	-1.089270
C	-2.831364	1.021389	-0.137781
C	-1.659045	1.822808	-2.152335
C	-2.735896	2.257458	0.491469
C	-3.752977	0.078556	0.294106
C	-3.586546	2.556398	1.546686
C	-4.584512	0.383054	1.362730
C	-4.511482	1.614807	1.986423
C	-3.023300	4.847711	1.622543
C	-1.999999	5.511725	2.278790
C	-3.526588	5.327604	0.420658
C	-1.477038	6.671710	1.725793
C	-2.986995	6.479926	-0.127332
C	-1.962318	7.155419	0.520774
H	0.917276	-3.362222	-0.362518
H	1.600666	-0.358057	-0.039487
H	0.284061	-3.435954	2.692890
H	-0.614554	-1.921944	2.628776
H	-0.772275	-3.099727	1.327574
H	1.658785	-0.794145	3.028274
H	2.575626	-2.293455	2.891857
H	2.946907	-0.927790	1.844710
H	3.610720	-1.842192	-0.139064
H	-2.320624	-0.128553	-1.872276
H	-2.012488	2.987597	0.149362
H	-3.817300	-0.885011	-0.192935
H	-5.307983	-0.344535	1.705096
H	-5.168360	1.860647	2.810332
H	-1.624102	5.123191	3.216164
H	-4.329629	4.805581	-0.084017
H	-0.679661	7.193223	2.238323
H	-3.372380	6.851421	-1.067289
H	-1.546977	8.055382	0.088266

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	1.721301
F2	C18	1.334843
F3	C18	1.333170
F4	C18	1.333513
O5	C15	1.342824
O5	C17	1.427182
O6	C15	1.200456
O7	C26	1.370283
O7	C23	1.356890
N8	C20	1.148464
C9	C13	1.510581
C9	C11	1.513489
C9	C10	1.504746
C9	C12	1.508923
C10	H32	1.084021
C10	C14	1.466270
C10	C11	1.513737
C11	H33	1.084402
C11	C15	1.479113
C12	H34	1.090979
C12	H36	1.086659
C12	H35	1.091422
C13	H38	1.090963
C13	H37	1.090649
C13	H39	1.089356
C14	C16	1.328169
C14	H40	1.082783
C16	C18	1.500263
C17	H41	1.093904
C17	C20	1.464263
C17	C19	1.509442
C19	C21	1.390301
C19	C22	1.387383
C21	C23	1.387967
C21	H42	1.083263
C22	H43	1.081577
C22	C24	1.387850
C23	C25	1.391211
C24	C25	1.382585
C24	H44	1.081670
C25	H45	1.082013
C26	C27	1.385179
C26	C28	1.388569
C27	C29	1.387393
C27	H46	1.082094
C28	C30	1.385388
C28	H47	1.082626
C29	C31	1.386197
C29	H48	1.081884
C30	C31	1.387910
C30	H49	1.081688
C31	H50	1.081436

Total SCF energy

	Value	Units
Total Energy	-1928.16644774	Eh
Nuclear Repulsion	3048.10243923	Eh
Electronic Energy	-4976.26888697	Eh
One Electron Energy	-8703.05010439	Eh
Two Electron Energy	3726.78121742	Eh
Potential Energy	-3849.83337067	Eh
Kinetic Energy	1921.66692293	Eh
Virial Ratio	2.00338223
Dispersion correction	-0.024452746	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.01006	35.35703	-0.65303
y	34.94598	-34.61090	0.33508
z	23.55454	-22.00511	1.54944
μ [Debye]			4.35789

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16644774	Eh
Final Single Point Energy	-1928.19090048
Nuclear Repulsion	3048.10243923	Eh
Dispersion correction	-0.024452746	Eh

Report data

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