Cyhalothrin_CONF191_gas

Title:	Cyhalothrin_CONF191_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455742
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_CONF191_gas
Cl	3.887663	-3.774828	1.290065
F	5.554970	-4.896774	-0.975596
F	3.946327	-4.957768	-2.406721
F	3.829786	-6.119176	-0.597653
O	-1.457959	-1.059101	-0.775625
O	-0.238018	-0.710438	1.070665
O	-2.562755	3.631793	2.007307
N	-4.571553	-2.112664	-1.159436
C	2.073651	-0.409773	-1.027887
C	2.136548	-1.766732	-0.384197
C	0.835389	-1.278132	-0.992602
C	2.195729	0.796378	-0.128250
C	2.693683	-0.192358	-2.388007
C	2.816833	-2.897806	-1.018645
C	-0.302253	-0.982122	-0.096765
C	3.568439	-3.801756	-0.401576
C	-2.648280	-0.725575	-0.063601
C	4.228623	-4.951833	-1.101779
C	-2.923819	0.755896	-0.140781
C	-3.716991	-1.509002	-0.686565
C	-2.633039	1.554800	0.952348
C	-3.418387	1.318914	-1.313036
C	-2.850836	2.927430	0.883674
C	-3.630741	2.683636	-1.368672
C	-3.354038	3.497167	-0.278563
C	-2.545211	5.001050	1.955014
C	-3.572666	5.706485	2.559321
C	-1.492441	5.662363	1.338819
C	-3.541005	7.093789	2.550540
C	-1.474568	7.048265	1.330537
C	-2.497487	7.766921	1.933720
H	2.160901	-1.751853	0.699230
H	0.551442	-1.713441	-1.944068
H	3.244713	1.085571	-0.050107
H	1.648566	1.643648	-0.545304
H	1.824460	0.619499	0.877360
H	2.271112	0.699181	-2.853073
H	3.770547	-0.042789	-2.297881
H	2.529957	-1.020733	-3.076050
H	2.689201	-3.018188	-2.086889
H	-2.568668	-1.038354	0.981753
H	-2.232071	1.125866	1.861749
H	-3.652280	0.697520	-2.167834
H	-4.027558	3.129265	-2.270858
H	-3.539598	4.560788	-0.341613
H	-4.382853	5.171097	3.036631
H	-0.694345	5.095275	0.876920
H	-4.339291	7.648469	3.025386
H	-0.654193	7.568318	0.854120
H	-2.477714	8.848236	1.926956

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	1.721708
F2	C18	1.333473
F3	C18	1.335140
F4	C18	1.332630
O5	C17	1.426563
O5	C15	1.342547
O6	C15	1.200346
O7	C26	1.370367
O7	C23	1.357081
N8	C20	1.148169
C9	C12	1.509652
C9	C13	1.510508
C9	C11	1.512807
C9	C10	1.503207
C10	H32	1.083803
C10	C14	1.464459
C10	C11	1.517202
C11	H33	1.084162
C11	C15	1.477963
C12	H34	1.090920
C12	H36	1.086452
C12	H35	1.091416
C13	H39	1.089227
C13	H37	1.090731
C13	H38	1.090931
C14	H40	1.082556
C14	C16	1.327709
C16	C18	1.499601
C17	C19	1.508852
C17	H41	1.094045
C17	C20	1.464235
C19	C21	1.384822
C19	C22	1.391319
C21	H42	1.082483
C21	C23	1.391497
C22	C24	1.382265
C22	H43	1.082366
C23	C25	1.388743
C24	H44	1.081660
C24	C25	1.388069
C25	H45	1.081526
C26	C27	1.385095
C26	C28	1.387572
C27	C29	1.387693
C27	H46	1.082067
C28	H47	1.082542
C28	C30	1.386042
C29	H48	1.081855
C29	C31	1.386544
C30	C31	1.388042
C30	H49	1.081870
C31	H50	1.081517

Total SCF energy

	Value	Units
Total Energy	-1928.16613467	Eh
Nuclear Repulsion	3026.52279199	Eh
Electronic Energy	-4954.68892666	Eh
One Electron Energy	-8659.73852868	Eh
Two Electron Energy	3705.04960202	Eh
Potential Energy	-3849.84811820	Eh
Kinetic Energy	1921.68198353	Eh
Virial Ratio	2.00337421
Dispersion correction	-0.023966392	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.35821	25.74692	0.38871
y	56.68448	-54.09010	2.59438
z	-1.67844	1.29577	-0.38267
μ [Debye]			6.73856

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16613467	Eh
Final Single Point Energy	-1928.19010106
Nuclear Repulsion	3026.52279199	Eh
Dispersion correction	-0.023966392	Eh

Report data

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