Cyhalothrin_CONF48_gas

Title:	Cyhalothrin_CONF48_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455804
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_CONF48_gas
Cl	3.689255	-3.199973	1.618558
F	4.815777	-4.978576	-0.552028
F	6.001198	-3.204936	-0.300971
F	4.820120	-3.461995	-2.083662
O	-1.881440	-1.280231	-1.277721
O	-1.181724	-1.672838	0.811942
O	-2.540710	3.602797	-0.461701
N	-4.771533	-1.387888	-2.886456
C	1.312755	-0.154089	-0.444195
C	1.629909	-1.587888	-0.107897
C	0.409313	-1.267698	-0.933667
C	0.877629	0.748911	0.684434
C	2.117080	0.567325	-1.499300
C	2.759349	-2.281143	-0.733162
C	-0.931124	-1.447778	-0.337714
C	3.684160	-2.983212	-0.089510
C	-3.213873	-1.183610	-0.799381
C	4.837273	-3.662654	-0.764010
C	-3.457077	0.126031	-0.083369
C	-4.069589	-1.298650	-1.982164
C	-2.897543	1.293923	-0.582930
C	-4.220327	0.154199	1.072123
C	-3.098784	2.490270	0.086397
C	-4.436535	1.361707	1.719213
C	-3.879991	2.533434	1.236463
C	-1.988011	4.560879	0.340428
C	-1.243848	4.245811	1.471243
C	-2.148040	5.882021	-0.050937
C	-0.665929	5.267164	2.209584
C	-1.557458	6.891802	0.692580
C	-0.818955	6.591734	1.827657
H	1.421269	-1.868046	0.918157
H	0.457964	-1.464433	-1.999348
H	1.754875	1.209808	1.140733
H	0.241717	1.552820	0.308317
H	0.333989	0.224747	1.466787
H	1.562065	1.431733	-1.865985
H	3.058463	0.928959	-1.083228
H	2.353422	-0.053833	-2.362327
H	2.856557	-2.211276	-1.809386
H	-3.448899	-2.016845	-0.128378
H	-2.300995	1.290221	-1.486764
H	-4.638437	-0.759836	1.473440
H	-5.038980	1.390484	2.616987
H	-4.049307	3.470407	1.750678
H	-1.112702	3.215343	1.776568
H	-2.727573	6.109762	-0.935771
H	-0.086558	5.019832	3.089266
H	-1.683325	7.920990	0.383740
H	-0.363982	7.382544	2.408126

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	1.721775
F2	C18	1.333060
F3	C18	1.333654
F4	C18	1.334931
O5	C15	1.347140
O5	C17	1.418986
O6	C15	1.197982
O7	C23	1.359991
O7	C26	1.366312
N8	C20	1.148230
C9	C12	1.509486
C9	C13	1.510173
C9	C10	1.506474
C9	C11	1.515228
C10	H32	1.083885
C10	C14	1.465331
C10	C11	1.508069
C11	H33	1.084780
C11	C15	1.477958
C12	H34	1.090961
C12	H36	1.087368
C12	H35	1.091841
C13	H38	1.090916
C13	H39	1.089271
C13	H37	1.090734
C14	H40	1.082861
C14	C16	1.327578
C16	C18	1.498753
C17	C20	1.464397
C17	C19	1.512277
C17	H41	1.095337
C19	C22	1.385101
C19	C21	1.388024
C21	H42	1.082959
C21	C23	1.385548
C22	C24	1.386920
C22	H43	1.082281
C23	C25	1.390971
C24	C25	1.384100
C24	H44	1.081557
C25	H45	1.082129
C26	C28	1.387152
C26	C27	1.389888
C27	H46	1.082722
C27	C29	1.386470
C28	C30	1.386096
C28	H47	1.081968
C29	C31	1.387001
C29	H48	1.081982
C30	C31	1.387021
C30	H49	1.081875
C31	H50	1.081353

Total SCF energy

	Value	Units
Total Energy	-1928.16391120	Eh
Nuclear Repulsion	3115.28002646	Eh
Electronic Energy	-5043.44393766	Eh
One Electron Energy	-8836.92833000	Eh
Two Electron Energy	3793.48439234	Eh
Potential Energy	-3849.85028407	Eh
Kinetic Energy	1921.68637287	Eh
Virial Ratio	2.00337076
Dispersion correction	-0.026458840	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.48806	30.62976	0.14170
y	45.47409	-43.86200	1.61209
z	6.22043	-5.21903	1.00140
μ [Debye]			4.83723

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.1639112	Eh
Final Single Point Energy	-1928.19037004
Nuclear Repulsion	3115.28002646	Eh
Dispersion correction	-0.026458840	Eh

Report data

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