Cyhalothrin_CONF118_gas

Title:	Cyhalothrin_CONF118_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455697
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_CONF118_gas
Cl	4.820007	-2.859752	0.818214
F	4.434988	-5.806088	0.744954
F	5.639672	-5.225660	-0.937567
F	3.625520	-5.919969	-1.247918
O	-1.255403	-1.323474	-0.031984
O	0.506991	-0.196601	0.762197
O	-2.570936	4.176945	1.568970
N	-4.315356	-1.941000	1.061114
C	1.756846	-1.171544	-1.976614
C	2.292085	-1.966899	-0.819570
C	0.795524	-1.802464	-0.993106
C	1.992668	0.319347	-1.964832
C	1.765867	-1.758864	-3.368169
C	2.854811	-3.311054	-0.965129
C	0.052416	-1.007539	0.005933
C	3.901305	-3.789341	-0.302669
C	-2.099844	-0.575621	0.829543
C	4.403140	-5.195874	-0.439511
C	-2.382577	0.806044	0.288290
C	-3.335731	-1.353204	0.944236
C	-2.358854	1.887575	1.150722
C	-2.688804	0.982359	-1.055717
C	-2.644983	3.159968	0.672533
C	-2.954625	2.257520	-1.524399
C	-2.936046	3.351434	-0.672326
C	-3.346350	5.290658	1.392775
C	-2.727151	6.528782	1.450853
C	-4.720366	5.192047	1.214666
C	-3.492556	7.679716	1.331429
C	-5.471461	6.349019	1.085645
C	-4.863181	7.595506	1.141746
H	2.717988	-1.367466	-0.023428
H	0.252086	-2.661362	-1.370996
H	1.196015	0.838933	-2.500214
H	2.047092	0.735514	-0.962169
H	2.933161	0.544202	-2.470243
H	1.523033	-2.820481	-3.392073
H	1.034921	-1.247325	-3.995788
H	2.746265	-1.632615	-3.829996
H	2.358563	-3.988023	-1.649220
H	-1.658067	-0.496275	1.828553
H	-2.110792	1.759028	2.197164
H	-2.720910	0.137579	-1.731020
H	-3.183006	2.408200	-2.571061
H	-3.143855	4.341186	-1.056710
H	-1.656435	6.585176	1.595858
H	-5.199911	4.221861	1.181714
H	-3.009767	8.646650	1.381015
H	-6.541788	6.273370	0.947613
H	-5.455729	8.494722	1.043302

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	1.721780
F2	C18	1.332791
F3	C18	1.333401
F4	C18	1.335114
O5	C15	1.345973
O5	C17	1.419364
O6	C15	1.198413
O7	C26	1.368455
O7	C23	1.357691
N8	C20	1.148403
C9	C13	1.510447
C9	C12	1.509472
C9	C11	1.513105
C9	C10	1.502605
C10	C11	1.515536
C10	C14	1.464446
C10	H32	1.083769
C11	H33	1.084358
C11	C15	1.477225
C12	H35	1.086964
C12	H36	1.091113
C12	H34	1.091448
C13	H39	1.091056
C13	H38	1.090807
C13	H37	1.089298
C14	H40	1.082834
C14	C16	1.327690
C16	C18	1.499633
C17	H41	1.095209
C17	C20	1.464652
C17	C19	1.510593
C19	C22	1.389682
C19	C21	1.383496
C21	H42	1.083097
C21	C23	1.389071
C22	C24	1.384326
C22	H43	1.081997
C23	C25	1.389253
C24	C25	1.386730
C24	H44	1.081833
C25	H45	1.081917
C26	C28	1.389017
C26	C27	1.385544
C27	H46	1.081961
C27	C29	1.387356
C28	H47	1.082733
C28	C30	1.385415
C29	H48	1.081899
C29	C31	1.386248
C30	H49	1.081839
C30	C31	1.388122
C31	H50	1.081385

Total SCF energy

	Value	Units
Total Energy	-1928.16478115	Eh
Nuclear Repulsion	3007.29918632	Eh
Electronic Energy	-4935.46396747	Eh
One Electron Energy	-8621.28606707	Eh
Two Electron Energy	3685.82209960	Eh
Potential Energy	-3849.85329855	Eh
Kinetic Energy	1921.68851741	Eh
Virial Ratio	2.00337009
Dispersion correction	-0.024053642	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.53791	35.43940	-0.09851
y	49.15183	-47.36560	1.78623
z	-14.36086	12.96459	-1.39627
μ [Debye]			5.76821

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16478115	Eh
Final Single Point Energy	-1928.18883479
Nuclear Repulsion	3007.29918632	Eh
Dispersion correction	-0.024053642	Eh

Report data

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