Cyfluthrin_CONF129_gas

Title:	Cyfluthrin_CONF129_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454887
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_CONF129_gas
Cl	-2.347420	6.254962	-0.674799
Cl	-4.646482	5.603709	-2.289976
F	2.730526	-2.998708	3.222040
O	0.173476	0.531384	-1.258707
O	0.634389	2.215782	0.141144
O	1.019195	-3.957234	1.336074
N	1.964394	-1.168992	-3.459607
C	-2.440391	1.986331	0.745047
C	-2.184293	3.150757	-0.164220
C	-1.627649	1.785244	-0.519692
C	-3.798319	1.324724	0.761989
C	-1.772802	1.991548	2.099183
C	-3.231570	3.733358	-1.012274
C	-0.167939	1.574813	-0.480313
C	-3.378805	5.024554	-1.283825
C	1.545647	0.155568	-1.247235
C	1.877180	-0.692996	-0.046218
C	1.764696	-0.580866	-2.493956
C	1.324928	-1.964025	0.077181
C	2.705310	-0.201863	0.950667
C	1.602032	-2.741131	1.185492
C	2.999826	-0.978852	2.061488
C	2.450331	-2.238572	2.168099
C	1.749788	-5.085361	1.077732
C	1.166210	-6.287451	1.456492
C	2.985794	-5.068239	0.448533
C	1.828534	-7.475607	1.203860
C	3.638004	-6.269764	0.206029
C	3.069358	-7.475398	0.580447
H	-1.440798	3.849980	0.200832
H	-2.134019	1.242220	-1.309512
H	-3.716851	0.312238	1.159332
H	-4.486273	1.879715	1.401424
H	-4.253187	1.246725	-0.224686
H	-2.435763	2.462169	2.826761
H	-1.577846	0.973079	2.439845
H	-0.831142	2.533967	2.109761
H	-3.951608	3.064555	-1.467041
H	2.188254	1.041623	-1.263509
H	0.674992	-2.368434	-0.689908
H	3.118491	0.794458	0.871704
H	3.646351	-0.608785	2.845422
H	0.200608	-6.281428	1.944548
H	3.443121	-4.139583	0.133651
H	1.370743	-8.409994	1.500494
H	4.601074	-6.254048	-0.286721
H	3.583702	-8.406445	0.386088

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	1.717141
Cl2	C15	1.718943
F3	C23	1.329326
O4	C14	1.345810
O4	C16	1.422752
O5	C14	1.200325
O6	C21	1.356938
O6	C24	1.368641
N7	C18	1.148152
C8	C9	1.499413
C8	C12	1.509764
C8	C11	1.510622
C8	C10	1.516756
C9	H30	1.083956
C9	C13	1.468131
C9	C10	1.516852
C10	C14	1.475325
C10	H31	1.084021
C11	H34	1.089273
C11	H32	1.090709
C11	H33	1.090950
C12	H35	1.091041
C12	H37	1.086763
C12	H36	1.091484
C13	C15	1.327631
C13	H38	1.082850
C16	C17	1.507454
C16	C18	1.464456
C16	H39	1.094670
C17	C19	1.391303
C17	C20	1.385926
C19	C21	1.381678
C19	H40	1.083692
C20	C22	1.387218
C20	H41	1.081485
C21	C23	1.392011
C22	H42	1.081433
C22	C23	1.378479
C24	C25	1.388900
C24	C26	1.387046
C25	C27	1.383550
C25	H43	1.081953
C26	H44	1.081989
C26	C28	1.388470
C27	C29	1.388628
C27	H45	1.081963
C28	C29	1.384594
C28	H46	1.081921
C29	H47	1.081283

Total SCF energy

	Value	Units
Total Energy	-2149.91440042	Eh
Nuclear Repulsion	2845.76047653	Eh
Electronic Energy	-4995.67487695	Eh
One Electron Energy	-8604.59313941	Eh
Two Electron Energy	3608.91826246	Eh
Potential Energy	-4293.44481829	Eh
Kinetic Energy	2143.53041787	Eh
Virial Ratio	2.00297826
Dispersion correction	-0.023408567	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.89430	-5.23376	-0.33946
y	-28.99843	28.89453	-0.10391
z	12.25132	-11.17681	1.07450
μ [Debye]			2.87637

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91440042	Eh
Final Single Point Energy	-2149.93780898
Nuclear Repulsion	2845.76047653	Eh
Dispersion correction	-0.023408567	Eh

Report data

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