Cyhalothrin_CONF25_water

Title:	Cyhalothrin_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456032
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_CONF25_water
Cl	3.042661	-4.307406	0.567878
F	5.021487	-2.291098	-2.090127
F	4.564223	-4.391630	-2.000126
F	5.770860	-3.496018	-0.471587
O	-1.500823	-0.248268	-1.372076
O	-1.436898	-1.623914	0.388908
O	-3.400568	3.899498	0.919097
N	-3.624835	0.297253	-3.842305
C	1.332573	-0.215939	0.842014
C	1.569036	-1.556947	0.202974
C	0.575803	-0.588696	-0.414576
C	0.640779	-0.210514	2.183554
C	2.343460	0.894755	0.692694
C	2.789711	-1.860894	-0.545650
C	-0.861566	-0.902495	-0.385296
C	3.479137	-2.993907	-0.468166
C	-2.911105	-0.385268	-1.422699
C	4.711957	-3.286250	-1.261580
C	-3.623240	0.514226	-0.437667
C	-3.287204	-0.005796	-2.785337
C	-3.132494	1.787333	-0.183273
C	-4.802853	0.079561	0.151983
C	-3.836052	2.620806	0.674110
C	-5.502008	0.933118	0.991879
C	-5.021309	2.206099	1.261489
C	-2.117136	4.073362	1.379771
C	-1.533106	3.188187	2.277332
C	-1.433921	5.201782	0.947961
C	-0.248794	3.442624	2.738164
C	-0.152126	5.444166	1.421506
C	0.448177	4.565562	2.313505
H	1.125437	-2.388301	0.738405
H	0.906275	-0.077909	-1.311603
H	1.389432	-0.133092	2.973164
H	-0.024124	0.648996	2.273524
H	0.060731	-1.110137	2.373098
H	2.774248	0.953007	-0.305829
H	1.867989	1.855400	0.900179
H	3.158592	0.768023	1.406598
H	3.155940	-1.099913	-1.224490
H	-3.219554	-1.425645	-1.276607
H	-2.220265	2.137394	-0.651537
H	-5.175001	-0.917004	-0.048148
H	-6.422363	0.601488	1.453121
H	-5.560832	2.871784	1.922703
H	-2.067757	2.312509	2.623615
H	-1.900979	5.882451	0.247559
H	0.206143	2.754829	3.438905
H	0.381024	6.322160	1.081287
H	1.449218	4.754302	2.677167

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	1.728924
F2	C18	1.331400
F3	C18	1.337588
F4	C18	1.337672
O5	C15	1.345510
O5	C17	1.417825
O6	C15	1.204510
O7	C26	1.374644
O7	C23	1.372850
N8	C20	1.150224
C9	C13	1.509248
C9	C12	1.509416
C9	C10	1.504191
C9	C11	1.513495
C10	H32	1.083797
C10	C11	1.518351
C10	C14	1.463854
C11	H33	1.083869
C11	C15	1.471515
C12	H35	1.090389
C12	H34	1.090853
C12	H36	1.087062
C13	H39	1.090945
C13	H38	1.091770
C13	H37	1.089045
C14	C16	1.328544
C14	H40	1.083531
C16	C18	1.494930
C17	H41	1.094928
C17	C20	1.463636
C17	C19	1.512122
C19	C21	1.387930
C19	C22	1.388563
C21	H42	1.083502
C21	C23	1.387363
C22	H43	1.082446
C22	C24	1.386652
C23	C25	1.386301
C24	H44	1.081562
C24	C25	1.387170
C25	H45	1.082324
C26	C27	1.389331
C26	C28	1.388011
C27	C29	1.388006
C27	H46	1.082855
C28	H47	1.082597
C28	C30	1.387802
C29	C31	1.388198
C29	H48	1.082159
C30	C31	1.388514
C30	H49	1.082068
C31	H50	1.081645

Solvation input


CPCM Dielectric	-0.03985419Eh
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	-1928.17514429	Eh
Nuclear Repulsion	3154.41271153	Eh
Electronic Energy	-5082.58785582	Eh
One Electron Energy	-8914.95574573	Eh
Two Electron Energy	3832.36788991	Eh
Potential Energy	-3849.77190338	Eh
Kinetic Energy	1921.59675909	Eh
Virial Ratio	2.00342340
Dispersion correction	-0.027178858	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.61514	27.83459	0.21946
y	38.70147	-37.54745	1.15403
z	20.92093	-19.12864	1.79230
μ [Debye]			5.44697

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.17514429	Eh
Final Single Point Energy	-1928.20232315
CPCM Dielectric	-0.03985419	Eh
Nuclear Repulsion	3154.41271153	Eh
Dispersion correction	-0.027178858	Eh

Report data

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