Cyfluthrin_CONF93_gas

Title:	Cyfluthrin_CONF93_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455018
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_CONF93_gas
Cl	-3.433266	-0.510489	0.105627
Cl	-4.474027	0.149588	2.716185
F	3.594318	-2.803725	1.940962
O	0.865417	2.070545	-0.722493
O	1.659477	3.374522	0.912931
O	2.002124	-3.154411	-0.122238
N	2.149865	1.260062	-3.655816
C	-1.809645	3.514091	-0.201960
C	-1.785837	2.130604	0.382475
C	-0.681745	3.110902	0.724859
C	-2.779953	4.531873	0.350860
C	-1.593875	3.664435	-1.688493
C	-2.708870	1.704702	1.443151
C	0.727639	2.888477	0.334538
C	-3.437794	0.595710	1.421377
C	2.192134	1.686949	-1.078576
C	2.614605	0.466262	-0.302747
C	2.159299	1.448252	-2.522845
C	2.094207	-0.783723	-0.631572
C	3.465114	0.607452	0.780708
C	2.423233	-1.896014	0.124704
C	3.803281	-0.504275	1.540341
C	3.280801	-1.733718	1.214136
C	0.952631	-3.364071	-0.981692
C	-0.332766	-2.968744	-0.639641
C	1.202329	-4.031116	-2.169026
C	-1.377650	-3.255781	-1.503745
C	0.146367	-4.316276	-3.022395
C	-1.143335	-3.928317	-2.694450
H	-1.507933	1.353157	-0.318887
H	-0.730221	3.562023	1.709730
H	-2.457108	5.541379	0.093306
H	-3.772999	4.380051	-0.074708
H	-2.875919	4.489276	1.435141
H	-2.559681	3.665749	-2.195811
H	-1.102986	4.612515	-1.914821
H	-1.000079	2.865382	-2.123820
H	-2.804203	2.328083	2.323652
H	2.890582	2.507367	-0.889779
H	1.440199	-0.894338	-1.488396
H	3.855222	1.579716	1.047691
H	4.464521	-0.417653	2.391753
H	-0.518416	-2.452676	0.293875
H	2.212678	-4.330971	-2.413655
H	-2.383651	-2.963126	-1.235978
H	0.336734	-4.840774	-3.949136
H	-1.964390	-4.151877	-3.361901

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	1.718981
Cl2	C15	1.717362
F3	C23	1.330971
O4	C16	1.426225
O4	C14	1.343618
O5	C14	1.199625
O6	C24	1.372608
O6	C21	1.349769
N7	C18	1.148533
C8	C12	1.509616
C8	C10	1.514501
C8	C11	1.510956
C8	C9	1.502054
C9	C13	1.469155
C9	H30	1.083311
C9	C10	1.515662
C10	H31	1.084357
C10	C14	1.479252
C11	H33	1.091008
C11	H32	1.090718
C11	H34	1.089353
C12	H36	1.091353
C12	H37	1.086549
C12	H35	1.090942
C13	H38	1.083039
C13	C15	1.327278
C16	C17	1.506808
C16	C18	1.464229
C16	H39	1.093874
C17	C20	1.384621
C17	C19	1.393342
C19	C21	1.384703
C19	H40	1.083563
C20	C22	1.388285
C20	H41	1.081093
C21	C23	1.395932
C22	H42	1.081501
C22	C23	1.375109
C24	C25	1.387634
C24	C26	1.384579
C25	C27	1.385947
C25	H43	1.082702
C26	H44	1.081925
C26	C28	1.387303
C27	C29	1.387439
C27	H45	1.081381
C28	H46	1.081752
C28	C29	1.386143
C29	H47	1.081481

Total SCF energy

	Value	Units
Total Energy	-2149.91152874	Eh
Nuclear Repulsion	3031.74666588	Eh
Electronic Energy	-5181.65819462	Eh
One Electron Energy	-8976.51105321	Eh
Two Electron Energy	3794.85285858	Eh
Potential Energy	-4293.44009160	Eh
Kinetic Energy	2143.52856286	Eh
Virial Ratio	2.00297778
Dispersion correction	-0.025938408	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.29972	-1.07760	-0.77788
y	18.91516	-18.19057	0.72458
z	-14.58908	14.94032	0.35124
μ [Debye]			2.84577

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91152874	Eh
Final Single Point Energy	-2149.93746715
Nuclear Repulsion	3031.74666588	Eh
Dispersion correction	-0.025938408	Eh

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