Cyhalothrin_CONF95_octanol

Title:	Cyhalothrin_CONF95_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456000
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_CONF95_octanol
Cl	4.519643	-2.443529	-2.608461
F	4.827178	-4.837637	0.432552
F	6.221344	-3.377687	-0.314012
F	5.639745	-5.032466	-1.551175
O	-0.275984	-0.309149	1.086583
O	0.271621	0.166356	-1.027523
O	-4.388816	3.897377	-0.358431
N	-0.836402	1.425312	3.830936
C	0.327908	-2.988210	-1.229148
C	1.732193	-2.455745	-1.141537
C	0.692382	-2.019721	-0.125146
C	-0.508782	-2.541618	-2.403322
C	0.026940	-4.401348	-0.792668
C	2.846129	-3.276540	-0.662562
C	0.230035	-0.621174	-0.120220
C	4.058928	-3.333231	-1.200820
C	-0.788765	0.999459	1.252468
C	5.184751	-4.151818	-0.652829
C	-2.188302	1.170263	0.698372
C	-0.807733	1.220804	2.701227
C	-2.614402	2.457029	0.400853
C	-3.042147	0.086519	0.543953
C	-3.918214	2.660335	-0.031792
C	-4.330041	0.304160	0.075155
C	-4.779081	1.585110	-0.203191
C	-4.053920	4.984877	0.404362
C	-4.000368	4.927537	1.792045
C	-3.825113	6.178205	-0.265310
C	-3.700448	6.079088	2.505303
C	-3.538785	7.324326	0.462674
C	-3.467627	7.279655	1.847981
H	1.977610	-1.714483	-1.893357
H	0.772936	-2.464670	0.860212
H	-0.411618	-3.266913	-3.212957
H	-1.564609	-2.492982	-2.130185
H	-0.216889	-1.571714	-2.799391
H	0.558872	-4.694897	0.111586
H	-1.040151	-4.510375	-0.591643
H	0.289052	-5.108690	-1.581510
H	2.668672	-3.880778	0.219065
H	-0.118444	1.748012	0.815859
H	-1.931600	3.291727	0.511783
H	-2.722021	-0.919415	0.780684
H	-5.000441	-0.534571	-0.058106
H	-5.790136	1.753013	-0.552193
H	-4.193019	4.001366	2.319235
H	-3.875321	6.208967	-1.346577
H	-3.656177	6.033593	3.585850
H	-3.362239	8.254957	-0.061164
H	-3.236308	8.173686	2.411891

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	1.727797
F2	C18	1.332763
F3	C18	1.337386
F4	C18	1.337754
O5	C17	1.415245
O5	C15	1.345284
O6	C15	1.202136
O7	C26	1.369914
O7	C23	1.363243
N8	C20	1.148428
C9	C12	1.509364
C9	C13	1.509323
C9	C11	1.513153
C9	C10	1.504397
C10	C11	1.518017
C10	H32	1.083943
C10	C14	1.464232
C11	C15	1.472998
C11	H33	1.084158
C12	H36	1.087560
C12	H34	1.091331
C12	H35	1.091668
C13	H39	1.091470
C13	H37	1.089403
C13	H38	1.091321
C14	H40	1.083449
C14	C16	1.328088
C16	C18	1.495947
C17	C20	1.465693
C17	H41	1.095577
C17	C19	1.514893
C19	C21	1.387748
C19	C22	1.388307
C21	H42	1.084087
C21	C23	1.388683
C22	C24	1.387736
C22	H43	1.081862
C23	C25	1.388012
C24	C25	1.385621
C24	H44	1.081972
C25	H45	1.082694
C26	C27	1.389899
C26	C28	1.387388
C27	C29	1.387357
C27	H46	1.082976
C28	C30	1.387637
C28	H47	1.082869
C29	H48	1.082410
C29	C31	1.388394
C30	H49	1.082427
C30	C31	1.387852
C31	H50	1.082033

Solvation input


CPCM Dielectric	-0.03417221Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1928.18957193	Eh
Nuclear Repulsion	3018.77313168	Eh
Electronic Energy	-4946.96270361	Eh
One Electron Energy	-8644.12247180	Eh
Two Electron Energy	3697.15976819	Eh
Potential Energy	-3849.79237202	Eh
Kinetic Energy	1921.60280009	Eh
Virial Ratio	2.00342775
Dispersion correction	-0.024339676	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-50.48967	48.91451	-1.57516
y	23.16703	-23.88193	-0.71490
z	3.22552	-3.78814	-0.56262
μ [Debye]			4.62352

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18957193	Eh
Final Single Point Energy	-1928.2139116
CPCM Dielectric	-0.03417221	Eh
Nuclear Repulsion	3018.77313168	Eh
Dispersion correction	-0.024339676	Eh

Report data

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