Cyfluthrin_beta_CONF264_gas

Title:	Cyfluthrin_beta_CONF264_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455392
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_beta_CONF264_gas
Cl	-1.627716	4.872396	1.886113
Cl	-4.381412	5.718076	1.675684
F	2.838284	-2.778133	-3.119940
O	0.208422	0.829214	1.275954
O	0.601322	2.239893	-0.413329
O	0.767449	-3.472020	-1.504126
N	2.046118	-0.812606	3.487260
C	-2.496080	1.562893	-0.832275
C	-2.247160	2.991372	-0.474033
C	-1.636842	1.909912	0.375137
C	-1.862046	1.000227	-2.080498
C	-3.841450	0.955953	-0.515100
C	-3.315349	3.854705	0.076435
C	-0.174528	1.717796	0.337764
C	-3.132936	4.700562	1.081422
C	1.582155	0.472661	1.260436
C	1.929391	-0.400442	0.079692
C	1.821763	-0.239770	2.517673
C	1.207797	-1.566126	-0.151112
C	2.952210	-0.040656	-0.780972
C	1.506419	-2.364777	-1.238783
C	3.271882	-0.844087	-1.865144
C	2.547189	-1.995649	-2.085297
C	1.268504	-4.700474	-1.168094
C	0.558641	-5.796566	-1.640823
C	2.395882	-4.876374	-0.379295
C	0.983723	-7.073357	-1.319588
C	2.810282	-6.164830	-0.069987
C	2.112747	-7.266797	-0.534928
H	-1.532818	3.509978	-1.109060
H	-2.094704	1.708828	1.337178
H	-1.679193	-0.070528	-1.973931
H	-2.534124	1.136153	-2.929273
H	-0.917255	1.478050	-2.330159
H	-4.273280	1.349129	0.405692
H	-4.549395	1.148906	-1.323633
H	-3.756676	-0.125762	-0.404004
H	-4.296381	3.826591	-0.383097
H	2.214697	1.366920	1.254109
H	0.403613	-1.866893	0.509912
H	3.501216	0.877244	-0.618535
H	4.067639	-0.573181	-2.545484
H	-0.318646	-5.640381	-2.254460
H	2.948657	-4.030643	0.007818
H	0.427887	-7.924920	-1.688914
H	3.688940	-6.298794	0.546800
H	2.442143	-8.266561	-0.287860

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	1.715442
Cl2	C15	1.716734
F3	C23	1.329475
O4	C14	1.347750
O4	C16	1.419335
O5	C14	1.199445
O6	C24	1.368603
O6	C21	1.357376
N7	C18	1.148292
C8	C9	1.493603
C8	C10	1.522024
C8	C12	1.509635
C8	C11	1.508858
C9	H30	1.087426
C9	C13	1.479658
C9	C10	1.504371
C10	C14	1.475353
C10	H31	1.084249
C11	H34	1.087785
C11	H32	1.091471
C11	H33	1.091139
C12	H36	1.091853
C12	H37	1.090704
C12	H35	1.090377
C13	H38	1.083690
C13	C15	1.326178
C16	C17	1.508986
C16	C18	1.464792
C16	H39	1.095376
C17	C19	1.390247
C17	C20	1.384322
C19	C21	1.382044
C19	H40	1.083571
C20	C22	1.386766
C20	H41	1.081820
C21	C23	1.391418
C22	C23	1.378311
C22	H42	1.081426
C24	C25	1.388811
C24	C26	1.387129
C25	C27	1.383503
C25	H43	1.081932
C26	C28	1.388351
C26	H44	1.081979
C27	C29	1.388454
C27	H45	1.081903
C28	C29	1.384578
C28	H46	1.081856
C29	H47	1.081237

Total SCF energy

	Value	Units
Total Energy	-2149.91161103	Eh
Nuclear Repulsion	2921.92345500	Eh
Electronic Energy	-5071.83506604	Eh
One Electron Energy	-8757.10486654	Eh
Two Electron Energy	3685.26980050	Eh
Potential Energy	-4293.45878051	Eh
Kinetic Energy	2143.54716947	Eh
Virial Ratio	2.00296912
Dispersion correction	-0.025211618	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.01579	-0.51822	-0.53401
y	-28.78935	28.84472	0.05537
z	-14.16111	13.00913	-1.15198
μ [Debye]			3.23047

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91161103	Eh
Final Single Point Energy	-2149.93682265
Nuclear Repulsion	2921.923455	Eh
Dispersion correction	-0.025211618	Eh

Report data

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