Cyfluthrin_beta_CONF303_gas

Title:	Cyfluthrin_beta_CONF303_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455406
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_CONF303_gas
Cl	-4.342424	3.093697	-0.429099
Cl	-5.019583	5.701091	0.610912
F	4.513716	-1.913925	0.906445
O	-0.510692	1.195676	-1.125794
O	-1.317174	0.354366	0.783174
O	2.240792	-3.343688	1.236278
N	0.097295	-0.022246	-4.142212
C	-0.575915	3.268592	1.767924
C	-2.054013	3.101357	1.646984
C	-1.179167	2.727172	0.478880
C	0.185719	2.359659	2.700947
C	0.015087	4.654374	1.666148
C	-2.962094	4.265299	1.542585
C	-1.036002	1.306927	0.110299
C	-3.972959	4.342218	0.687553
C	-0.188660	-0.121427	-1.546883
C	1.080875	-0.613984	-0.896805
C	-0.035979	-0.047601	-3.001924
C	1.070554	-1.773541	-0.139492
C	2.257744	0.114249	-1.031998
C	2.232871	-2.224648	0.467926
C	3.417379	-0.317179	-0.414206
C	3.398318	-1.486295	0.323848
C	2.167492	-4.565379	0.625638
C	1.884226	-5.645446	1.452097
C	2.372194	-4.754142	-0.734086
C	1.805300	-6.916898	0.910946
C	2.286365	-6.036098	-1.260517
C	2.002342	-7.121098	-0.448144
H	-2.467809	2.250531	2.183259
H	-1.158382	3.413653	-0.359685
H	1.205434	2.202608	2.345329
H	0.249156	2.820261	3.688125
H	-0.280289	1.384852	2.821469
H	0.015897	5.145122	2.641346
H	1.049394	4.602441	1.323736
H	-0.530223	5.294256	0.971977
H	-2.818143	5.097064	2.222272
H	-1.010021	-0.811722	-1.328745
H	0.155860	-2.337150	-0.003131
H	2.276202	1.021663	-1.621877
H	4.341111	0.237044	-0.510666
H	1.730088	-5.481041	2.510331
H	2.600702	-3.923085	-1.387912
H	1.583455	-7.754823	1.558466
H	2.447768	-6.179499	-2.320721
H	1.936474	-8.115644	-0.867304

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	1.715290
Cl2	C15	1.716925
F3	C23	1.329060
O4	C16	1.419782
O4	C14	1.347684
O5	C14	1.199663
O6	C21	1.357453
O6	C24	1.367766
N7	C18	1.148330
C8	C10	1.522722
C8	C12	1.509978
C8	C9	1.492437
C8	C11	1.508899
C9	C10	1.506598
C9	C13	1.479956
C9	H30	1.087531
C10	H31	1.083919
C10	C14	1.474261
C11	H33	1.091191
C11	H34	1.087170
C11	H32	1.091306
C12	H35	1.091717
C12	H37	1.090268
C12	H36	1.090749
C13	H38	1.083757
C13	C15	1.326214
C16	C18	1.464891
C16	H39	1.094863
C16	C17	1.508951
C17	C19	1.384992
C17	C20	1.390547
C19	C21	1.386880
C19	H40	1.083012
C20	H41	1.082450
C20	C22	1.382950
C21	C23	1.387152
C22	H42	1.081549
C22	C23	1.382722
C24	C25	1.389179
C24	C26	1.387942
C25	C27	1.384075
C25	H43	1.081964
C26	H44	1.081832
C26	C28	1.388491
C27	C29	1.388398
C27	H45	1.081950
C28	C29	1.384862
C28	H46	1.081965
C29	H47	1.081275

Total SCF energy

	Value	Units
Total Energy	-2149.91171035	Eh
Nuclear Repulsion	2902.05454437	Eh
Electronic Energy	-5051.96625472	Eh
One Electron Energy	-8717.27372273	Eh
Two Electron Energy	3665.30746801	Eh
Potential Energy	-4293.45008217	Eh
Kinetic Energy	2143.53837182	Eh
Virial Ratio	2.00297328
Dispersion correction	-0.024743214	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.75213	-20.37041	0.38172
y	-12.94116	13.46449	0.52334
z	10.29330	-9.12275	1.17056
μ [Debye]			3.40050

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91171035	Eh
Final Single Point Energy	-2149.93645356
Nuclear Repulsion	2902.05454437	Eh
Dispersion correction	-0.024743214	Eh

Report data

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