Cyhalothrin_CONF143_water

Title:	Cyhalothrin_CONF143_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456023
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_CONF143_water
Cl	4.191768	-3.146078	1.357123
F	3.910832	-5.459758	-1.742622
F	3.928260	-5.945079	0.353763
F	5.634005	-4.997518	-0.538369
O	-1.368896	-1.243132	-0.533196
O	0.147500	-0.321467	0.827286
O	-2.296605	3.898397	1.755241
N	-4.535930	-2.114168	-0.289843
C	1.963716	-0.678181	-1.732381
C	2.291097	-1.714816	-0.694877
C	0.850204	-1.509170	-1.132668
C	2.139840	0.768204	-1.339846
C	2.260687	-0.930618	-3.190404
C	2.913685	-2.999160	-1.016999
C	-0.110253	-0.953758	-0.165763
C	3.716710	-3.688181	-0.213799
C	-2.411208	-0.703374	0.276865
C	4.296753	-5.024907	-0.544619
C	-2.634279	0.761154	-0.008565
C	-3.596089	-1.495540	-0.054185
C	-2.418231	1.688068	0.998245
C	-3.020838	1.174617	-1.279057
C	-2.582305	3.041154	0.731173
C	-3.182472	2.527146	-1.529232
C	-2.961805	3.469511	-0.533821
C	-2.909195	5.130816	1.797224
C	-4.293284	5.236831	1.827470
C	-2.103577	6.255617	1.870336
C	-4.871130	6.493103	1.934316
C	-2.695181	7.506761	1.986991
C	-4.076974	7.630457	2.015372
H	2.527435	-1.308615	0.281630
H	0.438180	-2.261390	-1.795611
H	1.412361	1.398195	-1.854369
H	2.044105	0.941269	-0.270806
H	3.134734	1.103492	-1.636173
H	3.308102	-0.717041	-3.408618
H	2.051481	-1.952553	-3.502853
H	1.651939	-0.270577	-3.810137
H	2.676302	-3.437552	-1.978871
H	-2.205827	-0.861417	1.340224
H	-2.117651	1.366838	1.988087
H	-3.195517	0.453675	-2.068117
H	-3.479406	2.860194	-2.514545
H	-3.081557	4.522242	-0.754555
H	-4.913567	4.350736	1.775235
H	-1.026195	6.153395	1.843360
H	-5.949225	6.580716	1.962014
H	-2.069232	8.387056	2.049360
H	-4.534159	8.606731	2.104848

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	1.728396
F2	C18	1.331631
F3	C18	1.337757
F4	C18	1.337547
O5	C15	1.342731
O5	C17	1.426167
O6	C15	1.205145
O7	C26	1.376912
O7	C23	1.365725
N8	C20	1.149581
C9	C13	1.509221
C9	C12	1.509017
C9	C10	1.502733
C9	C11	1.513310
C10	H32	1.083707
C10	C11	1.519909
C10	C14	1.463188
C11	H33	1.084017
C11	C15	1.471688
C12	H36	1.090890
C12	H35	1.087181
C12	H34	1.091260
C13	H37	1.091014
C13	H39	1.091007
C13	H38	1.088918
C14	H40	1.083391
C14	C16	1.328431
C16	C18	1.494232
C17	C19	1.508666
C17	H41	1.094482
C17	C20	1.463238
C19	C21	1.385465
C19	C22	1.390874
C21	C23	1.388917
C21	H42	1.083201
C22	H43	1.082999
C22	C24	1.384936
C23	C25	1.388423
C24	C25	1.388376
C24	H44	1.081634
C25	H45	1.082269
C26	C28	1.385476
C26	C27	1.388473
C27	C29	1.386918
C27	H46	1.082887
C28	C30	1.388872
C28	H47	1.082557
C29	C31	1.389542
C29	H48	1.082004
C30	C31	1.387609
C30	H49	1.081953
C31	H50	1.081728

Solvation input


CPCM Dielectric	-0.03893102Eh
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	-1928.17592500	Eh
Nuclear Repulsion	3020.80538554	Eh
Electronic Energy	-4948.98131054	Eh
One Electron Energy	-8648.59490363	Eh
Two Electron Energy	3699.61359309	Eh
Potential Energy	-3849.78458435	Eh
Kinetic Energy	1921.60865936	Eh
Virial Ratio	2.00341759
Dispersion correction	-0.024065015	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.37998	30.36824	-0.01173
y	52.98627	-50.52412	2.46215
z	-10.53806	8.88564	-1.65242
μ [Debye]			7.53711

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.175925	Eh
Final Single Point Energy	-1928.19999001
CPCM Dielectric	-0.03893102	Eh
Nuclear Repulsion	3020.80538554	Eh
Dispersion correction	-0.024065015	Eh

Report data

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