Cyfluthrin_CONF357_gas

Title:	Cyfluthrin_CONF357_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454986
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_CONF357_gas
Cl	-2.790159	3.096086	-2.712207
Cl	-5.231556	4.238607	-1.682029
F	5.086331	-1.615754	2.005749
O	0.165202	0.673950	-1.098824
O	1.069090	2.697829	-0.793228
O	2.872164	-3.001994	1.661055
N	0.665421	-1.628415	-3.419826
C	-1.212222	2.963165	1.345536
C	-1.602105	3.669444	0.090478
C	-1.138030	2.234595	0.012787
C	-2.301475	2.482703	2.274713
C	0.041177	3.392910	2.068153
C	-3.011899	4.008714	-0.204714
C	0.147761	1.941037	-0.648217
C	-3.598050	3.806496	-1.376994
C	1.363350	0.242371	-1.734525
C	2.375418	-0.260520	-0.736332
C	0.958192	-0.807579	-2.671982
C	2.120426	-1.428995	-0.023195
C	3.535868	0.457977	-0.505990
C	3.035641	-1.892681	0.906639
C	4.457708	0.001118	0.426432
C	4.205180	-1.161712	1.116782
C	1.986840	-3.964937	1.246580
C	0.904101	-4.255741	2.058945
C	2.199435	-4.658373	0.063813
C	0.024635	-5.260943	1.682505
C	1.308809	-5.652995	-0.305561
C	0.220885	-5.958019	0.500622
H	-0.875838	4.390065	-0.278173
H	-1.903220	1.483288	-0.143226
H	-2.598086	3.277262	2.962173
H	-3.193860	2.153591	1.742134
H	-1.947210	1.644057	2.875257
H	0.801109	3.795027	1.403288
H	-0.207112	4.167034	2.796220
H	0.480591	2.556636	2.614167
H	-3.601463	4.479870	0.573244
H	1.801198	1.057874	-2.318147
H	1.209232	-1.987447	-0.202118
H	3.725738	1.377214	-1.042845
H	5.373655	0.544157	0.615892
H	0.760347	-3.704474	2.978876
H	3.051579	-4.423404	-0.561157
H	-0.819770	-5.494623	2.317140
H	1.469114	-6.194206	-1.228217
H	-0.469437	-6.737363	0.208162

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	1.714691
Cl2	C15	1.717006
F3	C23	1.331482
O4	C14	1.344939
O4	C16	1.423353
O5	C14	1.201087
O6	C21	1.351460
O6	C24	1.372169
N7	C18	1.148372
C8	C9	1.491982
C8	C12	1.509260
C8	C11	1.510194
C8	C10	1.520703
C9	C13	1.479784
C9	H30	1.087503
C9	C10	1.510031
C10	H31	1.083660
C10	C14	1.475249
C11	H34	1.090635
C11	H33	1.090095
C11	H32	1.091743
C12	H37	1.091133
C12	H36	1.091328
C12	H35	1.086849
C13	C15	1.326162
C13	H38	1.083878
C16	C17	1.507836
C16	H39	1.094244
C16	C18	1.464709
C17	C19	1.392451
C17	C20	1.384175
C19	C21	1.384635
C19	H40	1.083585
C20	C22	1.388496
C20	H41	1.081324
C21	C23	1.395098
C22	C23	1.375692
C22	H42	1.081548
C24	C25	1.384495
C24	C26	1.387439
C25	H43	1.082051
C25	C27	1.387659
C26	H44	1.082565
C26	C28	1.385253
C27	C29	1.386101
C27	H45	1.081845
C28	H46	1.081620
C28	C29	1.388002
C29	H47	1.081413

Total SCF energy

	Value	Units
Total Energy	-2149.91297929	Eh
Nuclear Repulsion	2930.27762894	Eh
Electronic Energy	-5080.19060823	Eh
One Electron Energy	-8774.05185179	Eh
Two Electron Energy	3693.86124356	Eh
Potential Energy	-4293.44607418	Eh
Kinetic Energy	2143.53309490	Eh
Virial Ratio	2.00297634
Dispersion correction	-0.024555837	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.44629	-6.77920	-0.33290
y	-8.98351	9.51069	0.52718
z	21.04510	-19.78493	1.26017
μ [Debye]			3.57370

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91297929	Eh
Final Single Point Energy	-2149.93753512
Nuclear Repulsion	2930.27762894	Eh
Dispersion correction	-0.024555837	Eh

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