Cyhalothrin_CONF139_water

Title:	Cyhalothrin_CONF139_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456020
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_CONF139_water
Cl	4.874039	-2.413710	0.804719
F	4.166651	-5.494008	-1.443752
F	4.828930	-5.446129	0.604551
F	6.029335	-4.545122	-0.930268
O	-1.472965	-1.540312	0.032327
O	0.205465	-0.397004	0.964752
O	-2.498213	3.998957	1.571152
N	-4.665938	-2.064716	0.651100
C	1.465792	-1.181860	-1.840388
C	2.153897	-1.884338	-0.698660
C	0.645697	-1.939154	-0.817851
C	1.481357	0.327130	-1.836175
C	1.510180	-1.766982	-3.230617
C	2.903292	-3.123788	-0.901360
C	-0.177676	-1.208958	0.161445
C	4.052908	-3.440644	-0.316626
C	-2.396120	-0.780376	0.805742
C	4.767727	-4.735552	-0.528417
C	-2.551938	0.625128	0.273369
C	-3.659302	-1.512365	0.710052
C	-2.487480	1.696998	1.148595
C	-2.754531	0.831180	-1.086590
C	-2.622357	2.990427	0.658059
C	-2.875809	2.126864	-1.561318
C	-2.807566	3.213119	-0.700088
C	-3.122693	5.206886	1.364926
C	-2.378206	6.352967	1.598976
C	-4.462248	5.286681	1.005031
C	-2.984648	7.595598	1.474755
C	-5.051114	6.535641	0.870749
C	-4.318572	7.692673	1.104327
H	2.530993	-1.225459	0.074625
H	0.213363	-2.867988	-1.173001
H	1.593996	0.756707	-0.843921
H	2.316709	0.682924	-2.440053
H	0.564126	0.722135	-2.276454
H	2.455212	-1.518753	-3.715493
H	1.395963	-2.849692	-3.248410
H	0.707275	-1.344244	-3.835702
H	2.477599	-3.851743	-1.581593
H	-2.110530	-0.762535	1.862306
H	-2.326328	1.534061	2.207659
H	-2.814128	-0.004643	-1.771951
H	-3.023680	2.300192	-2.618599
H	-2.895724	4.216680	-1.094907
H	-1.336308	6.272634	1.882493
H	-5.044705	4.389884	0.833839
H	-2.405574	8.490523	1.661693
H	-6.093698	6.601096	0.588527
H	-4.786364	8.662673	1.001501

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	1.728081
F2	C18	1.332061
F3	C18	1.338761
F4	C18	1.337686
O5	C15	1.343220
O5	C17	1.424040
O6	C15	1.204728
O7	C26	1.375353
O7	C23	1.366120
N8	C20	1.149732
C9	C13	1.508998
C9	C12	1.509076
C9	C11	1.513814
C9	C10	1.506820
C10	C11	1.513895
C10	C14	1.462503
C10	H32	1.083648
C11	H33	1.084332
C11	C15	1.473143
C12	H34	1.087103
C12	H35	1.090445
C12	H36	1.091415
C13	H37	1.090783
C13	H39	1.090638
C13	H38	1.088863
C14	H40	1.083444
C14	C16	1.328130
C16	C18	1.494192
C17	H41	1.094627
C17	C20	1.463077
C17	C19	1.511007
C19	C22	1.390320
C19	C21	1.385309
C21	C23	1.389883
C21	H42	1.083575
C22	H43	1.082530
C22	C24	1.385234
C23	C25	1.388689
C24	C25	1.387921
C24	H44	1.081551
C25	H45	1.082030
C26	C27	1.386558
C26	C28	1.389352
C27	C29	1.388285
C27	H46	1.082768
C28	C30	1.387334
C28	H47	1.082962
C29	C31	1.387802
C29	H48	1.082203
C30	C31	1.389208
C30	H49	1.082088
C31	H50	1.081805

Solvation input


CPCM Dielectric	-0.03986170Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1928.17565075	Eh
Nuclear Repulsion	3023.74332303	Eh
Electronic Energy	-4951.91897378	Eh
One Electron Energy	-8654.31569988	Eh
Two Electron Energy	3702.39672610	Eh
Potential Energy	-3849.77278707	Eh
Kinetic Energy	1921.59713632	Eh
Virial Ratio	2.00342346
Dispersion correction	-0.024728659	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.14847	37.75877	-0.38970
y	45.88384	-44.13151	1.75232
z	-13.06386	11.15160	-1.91226
μ [Debye]			6.66671

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.17565075	Eh
Final Single Point Energy	-1928.20037941
CPCM Dielectric	-0.0398617	Eh
Nuclear Repulsion	3023.74332303	Eh
Dispersion correction	-0.024728659	Eh

Report data

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