Cyhalothrin_CONF212_octanol

Title:	Cyhalothrin_CONF212_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455911
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_CONF212_octanol
Cl	1.454662	-0.350827	-1.113386
F	3.759111	0.649200	0.589917
F	4.428489	-0.049501	-1.326743
F	4.911452	-1.162879	0.453647
O	-1.822114	-1.294347	0.400869
O	-1.739635	-3.202555	-0.751800
O	-1.818823	3.749950	0.804835
N	-2.642991	-0.760543	-2.870396
C	0.624617	-3.980911	1.158770
C	1.209695	-3.183634	0.046635
C	0.008580	-2.639290	0.800408
C	-0.079459	-5.275947	0.837076
C	1.342484	-4.002953	2.487297
C	2.492887	-2.459122	0.174163
C	-1.253850	-2.465222	0.066887
C	2.687434	-1.232874	-0.291407
C	-2.999597	-0.901482	-0.280258
C	3.956525	-0.452187	-0.143460
C	-3.368964	0.486523	0.187928
C	-2.773856	-0.855142	-1.732986
C	-2.374759	1.454860	0.292641
C	-4.693812	0.794303	0.450891
C	-2.724322	2.745688	0.658821
C	-5.026647	2.091823	0.821080
C	-4.053046	3.068503	0.923865
C	-0.559383	3.613636	0.270666
C	0.521925	3.582543	1.136261
C	-0.377455	3.558098	-1.105005
C	1.806626	3.496263	0.614740
C	0.909706	3.461938	-1.612618
C	2.004023	3.428966	-0.757074
H	0.994035	-3.542707	-0.957220
H	0.225414	-1.839346	1.498979
H	0.626425	-6.103324	0.933187
H	-0.897657	-5.460209	1.536032
H	-0.483698	-5.308660	-0.172235
H	1.808990	-3.047066	2.729364
H	0.646105	-4.240791	3.292953
H	2.123454	-4.765712	2.488902
H	3.315180	-2.963129	0.669411
H	-3.819262	-1.600801	-0.087582
H	-1.342406	1.200370	0.087633
H	-5.461491	0.035605	0.364959
H	-6.058410	2.345305	1.026792
H	-4.313846	4.080280	1.208344
H	0.361098	3.630093	2.206341
H	-1.229764	3.589578	-1.773162
H	2.653560	3.478428	1.288520
H	1.055894	3.414366	-2.684170
H	3.005689	3.355164	-1.159923

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	1.724350
F2	C18	1.337859
F3	C18	1.336063
F4	C18	1.331730
O5	C15	1.343658
O5	C17	1.415890
O6	C15	1.204116
O7	C23	1.360070
O7	C26	1.374812
N8	C20	1.148815
C9	C13	1.510233
C9	C10	1.488224
C9	C11	1.519168
C9	C12	1.508751
C10	C14	1.479109
C10	H32	1.087735
C10	C11	1.518934
C11	H33	1.083941
C11	C15	1.470402
C12	H35	1.091760
C12	H36	1.087744
C12	H34	1.091816
C13	H37	1.090846
C13	H39	1.091658
C13	H38	1.091143
C14	C16	1.326005
C14	H40	1.084186
C16	C18	1.497315
C17	C19	1.510691
C17	C20	1.470893
C17	H41	1.094542
C19	C22	1.385316
C19	C21	1.391792
C21	C23	1.386549
C21	H42	1.082842
C22	C24	1.389740
C22	H43	1.082746
C23	C25	1.392826
C24	H44	1.082176
C24	C25	1.382884
C25	H45	1.082884
C26	C28	1.388760
C26	C27	1.385442
C27	C29	1.389203
C27	H46	1.083142
C28	H47	1.083446
C28	C30	1.386976
C29	C31	1.387576
C29	H48	1.082402
C30	C31	1.389450
C30	H49	1.082524
C31	H50	1.082159

Solvation input


CPCM Dielectric	-0.03386509Eh
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	-1928.18501973	Eh
Nuclear Repulsion	3331.96309810	Eh
Electronic Energy	-5260.14811782	Eh
One Electron Energy	-9271.79816621	Eh
Two Electron Energy	4011.65004839	Eh
Potential Energy	-3849.79252638	Eh
Kinetic Energy	1921.60750665	Eh
Virial Ratio	2.00342292
Dispersion correction	-0.028744671	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.09503	21.20877	0.11373
y	-11.68519	10.67686	-1.00833
z	13.62750	-11.09539	2.53211
μ [Debye]			6.93369

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18501973	Eh
Final Single Point Energy	-1928.2137644
CPCM Dielectric	-0.03386509	Eh
Nuclear Repulsion	3331.9630981	Eh
Dispersion correction	-0.028744671	Eh

Report data

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