Cyhalothrin_CONF111_octanol

Title:	Cyhalothrin_CONF111_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455847
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_CONF111_octanol
Cl	4.698352	-2.304763	0.957500
F	5.945049	-4.469727	-0.658639
F	4.123673	-5.482306	-1.194293
F	4.719485	-5.345612	0.871240
O	-1.635517	-1.563720	-0.032207
O	-0.007361	-0.348455	0.896805
O	-3.323244	3.876056	1.487861
N	-4.795111	-2.246554	0.628216
C	1.365602	-1.236658	-1.833723
C	2.012866	-1.887641	-0.639188
C	0.509703	-1.952488	-0.810762
C	1.390012	0.270218	-1.895266
C	1.457302	-1.885564	-3.193445
C	2.787341	-3.122421	-0.767353
C	-0.352733	-1.194477	0.114959
C	3.927917	-3.392429	-0.142614
C	-2.593502	-0.843102	0.730953
C	4.677504	-4.677737	-0.287662
C	-2.846150	0.542282	0.180969
C	-3.817843	-1.644160	0.660302
C	-2.924283	1.613953	1.055503
C	-3.012471	0.731731	-1.185918
C	-3.194679	2.884944	0.563133
C	-3.268848	2.007068	-1.663226
C	-3.371087	3.088322	-0.799593
C	-2.977929	5.167609	1.190714
C	-3.829913	6.166133	1.639684
C	-1.796866	5.483714	0.530605
C	-3.494870	7.495761	1.426219
C	-1.481236	6.817261	0.313644
C	-2.324703	7.827071	0.757706
H	2.355290	-1.192899	0.118817
H	0.092922	-2.896406	-1.144119
H	2.274549	0.596674	-2.444959
H	0.513707	0.650420	-2.423873
H	1.425206	0.743208	-0.916093
H	0.677695	-1.490809	-3.847020
H	2.420462	-1.667823	-3.658346
H	1.335652	-2.967526	-3.163742
H	2.394746	-3.886016	-1.428260
H	-2.299504	-0.786996	1.784399
H	-2.782538	1.468421	2.120048
H	-2.951221	-0.100745	-1.875334
H	-3.405618	2.165199	-2.724848
H	-3.591462	4.071930	-1.194040
H	-4.743931	5.903102	2.157450
H	-1.124246	4.705755	0.191353
H	-4.158055	8.274205	1.780788
H	-0.562161	7.065263	-0.201558
H	-2.068604	8.864567	0.587821

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	1.728247
F2	C18	1.336998
F3	C18	1.332681
F4	C18	1.338235
O5	C17	1.421070
O5	C15	1.342957
O6	C15	1.202630
O7	C23	1.361600
O7	C26	1.369543
N8	C20	1.148460
C9	C13	1.509414
C9	C12	1.508330
C9	C11	1.513745
C9	C10	1.506534
C10	C11	1.514312
C10	C14	1.463188
C10	H32	1.083740
C11	H33	1.084350
C11	C15	1.474902
C12	H34	1.091394
C12	H35	1.091737
C12	H36	1.087997
C13	H38	1.091431
C13	H37	1.091228
C13	H39	1.089184
C14	H40	1.083516
C14	C16	1.328201
C16	C18	1.494970
C17	H41	1.095140
C17	C20	1.464820
C17	C19	1.511821
C19	C22	1.389940
C19	C21	1.385422
C21	C23	1.389590
C21	H42	1.083756
C22	H43	1.082618
C22	C24	1.385654
C23	C25	1.389066
C24	H44	1.082013
C24	C25	1.387597
C25	H45	1.082422
C26	C27	1.387264
C26	C28	1.389452
C27	C29	1.387707
C27	H46	1.082911
C28	H47	1.082926
C28	C30	1.387459
C29	H48	1.082362
C29	C31	1.387792
C30	C31	1.388648
C30	H49	1.082422
C31	H50	1.082056

Solvation input


CPCM Dielectric	-0.03406234Eh
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	-1928.19004386	Eh
Nuclear Repulsion	3028.66465479	Eh
Electronic Energy	-4956.85469864	Eh
One Electron Energy	-8663.94531623	Eh
Two Electron Energy	3707.09061759	Eh
Potential Energy	-3849.79960696	Eh
Kinetic Energy	1921.60956311	Eh
Virial Ratio	2.00342446
Dispersion correction	-0.024452460	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.68482	33.84326	0.15843
y	45.07639	-43.33782	1.73857
z	-15.50906	13.60293	-1.90612
μ [Debye]			6.56996

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.19004386	Eh
Final Single Point Energy	-1928.21449632
CPCM Dielectric	-0.03406234	Eh
Nuclear Repulsion	3028.66465479	Eh
Dispersion correction	-0.024452460	Eh

Report data

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