Cyhalothrin_CONF165_gas

Title:	Cyhalothrin_CONF165_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455732
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_CONF165_gas
Cl	1.848803	-1.880840	-3.033877
F	4.520237	-0.624684	-2.622891
F	4.782393	-2.725496	-2.981867
F	5.166706	-1.914738	-1.024171
O	-1.434775	-1.474578	0.374180
O	-0.731693	-0.399899	2.204753
O	-2.118455	4.327133	0.422417
N	-4.280503	-1.742878	-1.277311
C	0.738775	-3.549850	1.028535
C	1.143205	-2.613306	-0.073443
C	0.669672	-2.058482	1.261924
C	-0.505993	-4.379484	0.820530
C	1.796239	-4.281682	1.822647
C	2.531571	-2.391212	-0.478483
C	-0.551648	-1.228274	1.357579
C	2.930359	-2.071016	-1.704448
C	-2.522338	-0.566215	0.255637
C	4.361057	-1.833257	-2.084462
C	-2.068109	0.746398	-0.335762
C	-3.497404	-1.236050	-0.607524
C	-2.333021	1.922380	0.346156
C	-1.361921	0.760731	-1.532167
C	-1.878100	3.130345	-0.169547
C	-0.924191	1.971801	-2.041323
C	-1.173838	3.155005	-1.365640
C	-2.256499	4.433514	1.778236
C	-3.234809	5.300509	2.241824
C	-1.425069	3.764000	2.667824
C	-3.379400	5.501792	3.605531
C	-1.590288	3.965933	4.029408
C	-2.562733	4.833408	4.505134
H	0.420536	-2.532966	-0.875458
H	1.440027	-1.673323	1.920348
H	-0.992025	-4.591972	1.774088
H	-1.236029	-3.909846	0.167261
H	-0.232226	-5.335056	0.371053
H	1.385060	-4.610166	2.777923
H	2.135677	-5.167564	1.284106
H	2.670879	-3.671281	2.045282
H	3.298232	-2.477445	0.281263
H	-2.993322	-0.395381	1.229003
H	-2.876163	1.892712	1.282080
H	-1.148642	-0.158984	-2.061774
H	-0.371810	1.996042	-2.970840
H	-0.825557	4.101484	-1.757306
H	-3.870160	5.815315	1.533280
H	-0.658437	3.088435	2.310392
H	-4.141009	6.181344	3.964102
H	-0.945067	3.441287	4.721347
H	-2.681777	4.988271	5.568765

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	1.724329
F2	C18	1.332626
F3	C18	1.333773
F4	C18	1.334139
O5	C17	1.421960
O5	C15	1.344490
O6	C15	1.198468
O7	C23	1.356648
O7	C26	1.366974
N8	C20	1.148361
C9	C12	1.510300
C9	C13	1.511430
C9	C10	1.501677
C9	C11	1.511100
C10	C14	1.463196
C10	H32	1.082559
C10	C11	1.521601
C11	C15	1.479871
C11	H33	1.084120
C12	H36	1.090915
C12	H34	1.091170
C12	H35	1.086404
C13	H39	1.089565
C13	H38	1.090886
C13	H37	1.090652
C14	C16	1.328363
C14	H40	1.082783
C16	C18	1.499279
C17	H41	1.094738
C17	C20	1.464404
C17	C19	1.509646
C19	C22	1.389349
C19	C21	1.384964
C21	C23	1.389994
C21	H42	1.082514
C22	C24	1.384752
C22	H43	1.082519
C23	C25	1.388248
C24	H44	1.081533
C24	C25	1.385223
C25	H45	1.081908
C26	C27	1.386970
C26	C28	1.389565
C27	C29	1.386044
C27	H46	1.082003
C28	C30	1.386357
C28	H47	1.082530
C29	C31	1.386711
C29	H48	1.081856
C30	C31	1.387255
C30	H49	1.081824
C31	H50	1.081418

Total SCF energy

	Value	Units
Total Energy	-1928.16204813	Eh
Nuclear Repulsion	3164.44702260	Eh
Electronic Energy	-5092.60907073	Eh
One Electron Energy	-8935.48538352	Eh
Two Electron Energy	3842.87631280	Eh
Potential Energy	-3849.84671653	Eh
Kinetic Energy	1921.68466840	Eh
Virial Ratio	2.00337068
Dispersion correction	-0.026049554	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.72171	27.23922	0.51751
y	4.45773	-4.67922	-0.22149
z	32.22212	-30.86403	1.35809
μ [Debye]			3.73678

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16204813	Eh
Final Single Point Energy	-1928.18809768
Nuclear Repulsion	3164.4470226	Eh
Dispersion correction	-0.026049554	Eh

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