Cyhalothrin_CONF66_octanol

Title:	Cyhalothrin_CONF66_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455985
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_CONF66_octanol
Cl	2.735336	-5.290678	-0.950842
F	5.216776	-4.165805	-2.350373
F	5.619136	-4.921194	-0.383685
F	5.708460	-2.804109	-0.757879
O	-0.638055	0.223873	-0.900655
O	-1.239439	-1.906553	-0.576481
O	-3.158357	3.635415	2.248894
N	-1.688872	2.449308	-3.115718
C	1.211545	-1.826654	1.373006
C	1.597806	-2.545544	0.106531
C	0.959095	-1.170925	0.031817
C	0.078257	-2.406996	2.182140
C	2.274354	-1.186136	2.232745
C	3.005968	-2.692820	-0.268531
C	-0.409343	-1.038577	-0.503071
C	3.584342	-3.806096	-0.705804
C	-1.952773	0.531350	-1.362311
C	5.036764	-3.917696	-1.048251
C	-2.845743	0.953394	-0.221731
C	-1.784149	1.605869	-2.342544
C	-2.576586	2.132592	0.463719
C	-3.902307	0.139306	0.163418
C	-3.389596	2.502299	1.524950
C	-4.695267	0.513786	1.239136
C	-4.448585	1.694981	1.919529
C	-2.837619	4.801091	1.603428
C	-1.895134	5.621085	2.207111
C	-3.462107	5.186176	0.422897
C	-1.575766	6.838209	1.622053
C	-3.124125	6.400915	-0.155599
C	-2.181259	7.230717	0.436348
H	0.945255	-3.368683	-0.160841
H	1.618133	-0.343019	-0.203865
H	0.486965	-3.068502	2.947665
H	-0.477814	-1.618350	2.692358
H	-0.623990	-2.990367	1.591648
H	1.819364	-0.447114	2.894890
H	2.764000	-1.934345	2.858999
H	3.044081	-0.673207	1.657261
H	3.636861	-1.818745	-0.163422
H	-2.394126	-0.318852	-1.890457
H	-1.744074	2.762368	0.169794
H	-4.107832	-0.778837	-0.371633
H	-5.520539	-0.115425	1.545128
H	-5.074217	1.994546	2.751099
H	-1.419816	5.309799	3.129000
H	-4.207610	4.554510	-0.043931
H	-0.841402	7.477489	2.094809
H	-3.608948	6.699896	-1.076113
H	-1.923873	8.176823	-0.021050

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	1.727669
F2	C18	1.337716
F3	C18	1.337091
F4	C18	1.332504
O5	C15	1.343191
O5	C17	1.426938
O6	C15	1.203258
O7	C23	1.364375
O7	C26	1.370511
N8	C20	1.148157
C9	C13	1.509628
C9	C11	1.514100
C9	C10	1.506638
C9	C12	1.508588
C10	C14	1.464678
C10	H32	1.083913
C10	C11	1.517601
C11	H33	1.084115
C11	C15	1.475210
C12	H34	1.091174
C12	H36	1.087269
C12	H35	1.091558
C13	H38	1.091679
C13	H37	1.091607
C13	H39	1.089384
C14	C16	1.328574
C14	H40	1.083089
C16	C18	1.496414
C17	C20	1.464200
C17	H41	1.093880
C17	C19	1.508787
C19	C22	1.388311
C19	C21	1.390250
C21	C23	1.387040
C21	H42	1.084475
C22	C24	1.387872
C22	H43	1.082362
C23	C25	1.388853
C24	C25	1.385283
C24	H44	1.081948
C25	H45	1.082896
C26	C27	1.387480
C26	C28	1.389939
C27	C29	1.387689
C27	H46	1.082915
C28	C30	1.387256
C28	H47	1.082915
C29	C31	1.388013
C29	H48	1.082344
C30	C31	1.388513
C30	H49	1.082492
C31	H50	1.081932

Solvation input


CPCM Dielectric	-0.03234683Eh
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	-1928.19005201	Eh
Nuclear Repulsion	3046.98779141	Eh
Electronic Energy	-4975.17784342	Eh
One Electron Energy	-8700.76025353	Eh
Two Electron Energy	3725.58241011	Eh
Potential Energy	-3849.78539302	Eh
Kinetic Energy	1921.59534101	Eh
Virial Ratio	2.00343189
Dispersion correction	-0.024335215	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.90034	35.16700	-0.73335
y	37.10570	-36.58489	0.52081
z	23.02249	-21.17548	1.84701
μ [Debye]			5.22183

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.19005201	Eh
Final Single Point Energy	-1928.21438722
CPCM Dielectric	-0.03234683	Eh
Nuclear Repulsion	3046.98779141	Eh
Dispersion correction	-0.024335215	Eh

Report data

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