Cyhalothrin_CONF379_water

Title:	Cyhalothrin_CONF379_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456052
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_CONF379_water
Cl	3.505789	-1.876018	1.736499
F	4.514327	-4.532952	0.843045
F	5.750890	-2.981910	0.024322
F	4.471518	-4.127995	-1.271586
O	-1.225796	-0.841724	0.435018
O	-2.172114	-1.849355	-1.314144
O	-3.194056	4.137546	-0.009685
N	-3.857616	-2.793441	1.423711
C	1.044933	-0.324315	-1.646110
C	1.440851	-1.293246	-0.563220
C	0.165545	-1.519820	-1.352862
C	0.629832	1.061085	-1.216858
C	1.758004	-0.336180	-2.976096
C	2.531664	-2.249924	-0.752975
C	-1.183644	-1.424914	-0.767958
C	3.448221	-2.567721	0.153881
C	-2.499110	-0.595934	1.024026
C	4.546025	-3.556577	-0.070692
C	-3.288164	0.479012	0.310870
C	-3.253450	-1.840069	1.202966
C	-2.846569	1.790017	0.471418
C	-4.406406	0.203205	-0.462305
C	-3.529174	2.822414	-0.155582
C	-5.084066	1.248794	-1.074958
C	-4.650406	2.554507	-0.933696
C	-1.918210	4.478192	0.382327
C	-1.762948	5.191943	1.559375
C	-0.827173	4.165083	-0.416163
C	-0.491963	5.603060	1.939547
C	0.438417	4.569912	-0.018652
C	0.610720	5.289451	1.157271
H	1.315760	-0.917053	0.444734
H	0.209730	-2.298302	-2.106421
H	1.490513	1.729622	-1.271078
H	-0.136723	1.455608	-1.885348
H	0.251131	1.104526	-0.198619
H	1.143712	0.158709	-3.729661
H	2.701050	0.208277	-2.906773
H	1.973647	-1.339734	-3.339429
H	2.590395	-2.747362	-1.713770
H	-2.256459	-0.245936	2.029747
H	-1.987900	1.993163	1.100173
H	-4.764344	-0.809540	-0.589031
H	-5.957739	1.041064	-1.677826
H	-5.180847	3.367124	-1.413276
H	-2.626146	5.428904	2.168086
H	-0.963676	3.615491	-1.339050
H	-0.366890	6.166299	2.854829
H	1.292219	4.326678	-0.637399
H	1.599589	5.607733	1.459138

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	1.728134
F2	C18	1.337620
F3	C18	1.338271
F4	C18	1.331997
O5	C17	1.424314
O5	C15	1.337549
O6	C15	1.206459
O7	C26	1.377496
O7	C23	1.364977
N8	C20	1.150071
C9	C12	1.508608
C9	C13	1.509130
C9	C10	1.506064
C9	C11	1.512795
C10	H32	1.083116
C10	C14	1.463254
C10	C11	1.516996
C11	H33	1.084361
C11	C15	1.473578
C12	H35	1.090933
C12	H36	1.087250
C12	H34	1.091171
C13	H38	1.091135
C13	H37	1.090931
C13	H39	1.088868
C14	H40	1.083522
C14	C16	1.327953
C16	C18	1.494471
C17	C19	1.512186
C17	H41	1.092178
C17	C20	1.465920
C19	C21	1.392665
C19	C22	1.387204
C21	H42	1.083473
C21	C23	1.387416
C22	H43	1.081588
C22	C24	1.388461
C23	C25	1.390826
C24	H44	1.081622
C24	C25	1.383077
C25	H45	1.082456
C26	C27	1.385276
C26	C28	1.387799
C27	C29	1.388867
C27	H46	1.082493
C28	H47	1.082776
C28	C30	1.386946
C29	H48	1.081953
C29	C31	1.387882
C30	C31	1.389323
C30	H49	1.082122
C31	H50	1.081799

Solvation input


CPCM Dielectric	-0.04388972Eh
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	-1928.17297621	Eh
Nuclear Repulsion	3174.37346695	Eh
Electronic Energy	-5102.54644316	Eh
One Electron Energy	-8954.80104265	Eh
Two Electron Energy	3852.25459949	Eh
Potential Energy	-3849.78333064	Eh
Kinetic Energy	1921.61035443	Eh
Virial Ratio	2.00341517
Dispersion correction	-0.027679912	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.71455	28.79579	1.08124
y	39.14125	-36.22155	2.91970
z	-13.80893	13.08585	-0.72307
μ [Debye]			8.12444

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.17297621	Eh
Final Single Point Energy	-1928.20065612
CPCM Dielectric	-0.04388972	Eh
Nuclear Repulsion	3174.37346695	Eh
Dispersion correction	-0.027679912	Eh

Report data

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