Cyhalothrin_gamma_CONF174_gas

Title:	Cyhalothrin_gamma_CONF174_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456134
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_gamma_CONF174_gas
Cl	-3.486057	4.608409	-1.971584
F	-4.324801	0.869242	-1.372198
F	-5.119609	2.230482	-2.838426
F	-5.392424	2.633451	-0.745884
O	1.447362	1.503212	1.055033
O	-0.162465	0.422707	-0.053536
O	2.479275	-4.258478	0.286109
N	2.937213	1.091506	3.985870
C	0.400025	2.664827	-2.189857
C	-0.791654	3.138928	-1.406858
C	0.455832	2.663536	-0.676680
C	0.337011	1.376840	-2.973276
C	1.228937	3.729363	-2.868289
C	-2.055399	2.394251	-1.395200
C	0.503122	1.409807	0.101410
C	-3.245435	2.934462	-1.630921
C	1.680202	0.331827	1.824602
C	-4.528146	2.158080	-1.644283
C	2.505072	-0.688043	1.075628
C	2.384510	0.780599	3.028291
C	2.079226	-2.004810	1.033805
C	3.685078	-0.305147	0.449534
C	2.853294	-2.955766	0.378031
C	4.432185	-1.256372	-0.224413
C	4.028148	-2.581896	-0.257543
C	1.844405	-4.851107	1.344222
C	0.719485	-5.615009	1.076559
C	2.332863	-4.738175	2.639995
C	0.080206	-6.273812	2.116494
C	1.677928	-5.392852	3.670806
C	0.551222	-6.161721	3.415660
H	-0.910884	4.215368	-1.368780
H	1.045787	3.459315	-0.237612
H	1.341511	0.978800	-3.124013
H	-0.254619	0.596642	-2.504312
H	-0.092266	1.573652	-3.956559
H	1.258191	4.656592	-2.295154
H	2.256727	3.389673	-3.005382
H	0.819251	3.961157	-3.852482
H	-2.023752	1.333124	-1.191060
H	0.732537	-0.118108	2.138878
H	1.146164	-2.290215	1.504015
H	4.022012	0.722521	0.490564
H	5.351532	-0.968873	-0.716352
H	4.616869	-3.329901	-0.771629
H	0.355179	-5.693061	0.060815
H	3.217929	-4.148846	2.843492
H	-0.796186	-6.872418	1.907021
H	2.057611	-5.304494	4.680027
H	0.046710	-6.672458	4.224447

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	1.725123
F2	C18	1.332848
F3	C18	1.334559
F4	C18	1.334194
O5	C17	1.420772
O5	C15	1.345255
O6	C15	1.200575
O7	C26	1.368895
O7	C23	1.358454
N8	C20	1.148521
C9	C10	1.502650
C9	C11	1.514206
C9	C12	1.508849
C9	C13	1.510166
C10	H32	1.083692
C10	C11	1.521637
C10	C14	1.466878
C11	H33	1.083555
C11	C15	1.476312
C12	H35	1.085662
C12	H36	1.090807
C12	H34	1.090953
C13	H37	1.090455
C13	H38	1.091117
C13	H39	1.090966
C14	C16	1.327998
C14	H40	1.081048
C16	C18	1.499432
C17	C20	1.465030
C17	C19	1.510466
C17	H41	1.095116
C19	C22	1.389610
C19	C21	1.384547
C21	C23	1.390517
C21	H42	1.083124
C22	H43	1.082271
C22	C24	1.384631
C23	C25	1.387089
C24	H44	1.081600
C24	C25	1.386130
C25	H45	1.081845
C26	C28	1.389378
C26	C27	1.385870
C27	C29	1.387142
C27	H46	1.081918
C28	H47	1.082618
C28	C30	1.385681
C29	C31	1.386453
C29	H48	1.081791
C30	H49	1.081893
C30	C31	1.387705
C31	H50	1.081444

Total SCF energy

	Value	Units
Total Energy	-1928.16397453	Eh
Nuclear Repulsion	3092.83691140	Eh
Electronic Energy	-5021.00088593	Eh
One Electron Energy	-8792.51056707	Eh
Two Electron Energy	3771.50968114	Eh
Potential Energy	-3849.84062243	Eh
Kinetic Energy	1921.67664791	Eh
Virial Ratio	2.00337587
Dispersion correction	-0.024602789	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.24017	-40.26322	0.97695
y	-21.64920	21.35702	-0.29218
z	2.73480	-3.72473	-0.98993
μ [Debye]			3.61236

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16397453	Eh
Final Single Point Energy	-1928.18857732
Nuclear Repulsion	3092.8369114	Eh
Dispersion correction	-0.024602789	Eh

Report data

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