Cyfluthrin_CONF290_octanol

Title:	Cyfluthrin_CONF290_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455111
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H18Cl2FNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cyfluthrin_CONF290_octanol
Cl	-2.704332	3.292750	-2.474827
Cl	-5.358699	4.098109	-1.667981
F	4.582391	-1.950073	2.481106
O	0.059355	0.779540	-0.826210
O	0.868689	2.728723	-0.090121
O	2.335590	-3.157832	1.805475
N	0.877667	-1.106918	-3.412598
C	-1.661142	2.734812	1.741333
C	-1.961251	3.518366	0.512663
C	-1.401153	2.117798	0.372926
C	-2.806270	2.115521	2.505804
C	-0.523131	3.174859	2.628173
C	-3.348267	3.794164	0.078330
C	-0.047934	1.952547	-0.176444
C	-3.749356	3.733438	-1.182904
C	1.333835	0.465507	-1.376939
C	2.228071	-0.195962	-0.359231
C	1.062282	-0.420390	-2.510817
C	1.841280	-1.403103	0.215313
C	3.407283	0.420514	0.029390
C	2.645582	-2.000854	1.169501
C	4.211957	-0.167684	0.995314
C	3.824301	-1.366428	1.549625
C	1.715492	-4.169053	1.114068
C	2.151774	-4.570686	-0.141713
C	0.666600	-4.817468	1.746547
C	1.516066	-5.632767	-0.767698
C	0.047396	-5.885446	1.112172
C	0.464089	-6.293334	-0.146672
H	-1.252879	4.310242	0.280784
H	-2.104446	1.347166	0.079992
H	-2.453545	1.272681	3.102792
H	-3.247926	2.842485	3.190716
H	-3.599190	1.746848	1.853914
H	-0.035115	2.317729	3.094920
H	0.233956	3.752279	2.103638
H	-0.914880	3.804747	3.428709
H	-4.074428	4.092460	0.826058
H	1.821764	1.358767	-1.778086
H	0.914114	-1.882016	-0.079211
H	3.705519	1.360624	-0.415634
H	5.135338	0.300579	1.310197
H	2.979334	-4.070091	-0.629164
H	0.342218	-4.492461	2.727006
H	1.852883	-5.947566	-1.746839
H	-0.770341	-6.394181	1.605919
H	-0.025114	-7.122318	-0.640624

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	C15	1.719112
Cl2	C15	1.719962
F3	C23	1.335290
O4	C14	1.345233
O4	C16	1.423453
O5	C14	1.204200
O6	C21	1.356155
O6	C24	1.373001
N7	C18	1.148308
C8	C9	1.487835
C8	C12	1.508375
C8	C11	1.509720
C8	C10	1.523430
C9	C13	1.479366
C9	H30	1.087486
C9	C10	1.514869
C10	C14	1.469802
C10	H31	1.083654
C11	H32	1.091416
C11	H34	1.090689
C11	H33	1.092081
C12	H37	1.091368
C12	H36	1.087075
C12	H35	1.091185
C13	C15	1.324866
C13	H38	1.084153
C16	C17	1.507624
C16	H39	1.094032
C16	C18	1.464320
C17	C19	1.391725
C17	C20	1.386221
C19	H40	1.084315
C19	C21	1.383721
C20	C22	1.387979
C20	H41	1.082034
C21	C23	1.391535
C22	C23	1.376417
C22	H42	1.082152
C24	C26	1.385874
C24	C25	1.388754
C25	H43	1.083079
C25	C27	1.387083
C26	H44	1.082660
C26	C28	1.387956
C27	H45	1.082248
C27	C29	1.388768
C28	H46	1.082262
C28	C29	1.387333
C29	H47	1.081907

Solvation input


CPCM Dielectric	-0.03059312Eh
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	-2149.93734545	Eh
Nuclear Repulsion	2923.82839434	Eh
Electronic Energy	-5073.76573979	Eh
One Electron Energy	-8761.21856413	Eh
Two Electron Energy	3687.45282434	Eh
Potential Energy	-4293.42055996	Eh
Kinetic Energy	2143.48321451	Eh
Virial Ratio	2.00301105
Dispersion correction	-0.024422583	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.11443	-5.62133	-0.50690
y	-11.23315	11.90653	0.67338
z	20.60596	-19.00016	1.60580
μ [Debye]			4.60969

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93734545	Eh
Final Single Point Energy	-2149.96176804
CPCM Dielectric	-0.03059312	Eh
Nuclear Repulsion	2923.82839434	Eh
Dispersion correction	-0.024422583	Eh

Report data

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