Cyfluthrin_beta_CONF64_gas

Title:	Cyfluthrin_beta_CONF64_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455447
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_CONF64_gas
Cl	-2.300255	-0.809023	-2.462329
Cl	-4.435659	0.783272	-3.558365
F	4.030427	-3.361332	-0.534867
O	0.934190	1.897430	0.060628
O	0.886988	4.130692	0.055395
O	1.910551	-2.947234	1.001393
N	2.781181	2.598591	2.804092
C	-2.050360	2.231869	0.832865
C	-1.840691	1.648857	-0.536843
C	-1.159624	2.949992	-0.161267
C	-1.467090	1.490656	2.012290
C	-3.351318	2.922708	1.169422
C	-2.893928	1.662386	-1.558745
C	0.305893	3.085364	-0.005410
C	-3.168690	0.676115	-2.403462
C	2.327856	1.897222	0.323150
C	2.819469	0.491303	0.095984
C	2.573522	2.312467	1.711189
C	2.141012	-0.561741	0.699680
C	3.915134	0.241846	-0.709758
C	2.530137	-1.868933	0.473216
C	4.337490	-1.066694	-0.913259
C	3.645303	-2.103936	-0.331785
C	0.616158	-2.811619	1.438112
C	0.344682	-3.072519	2.770005
C	-0.397978	-2.452138	0.559810
C	-0.962188	-2.977654	3.227909
C	-1.696773	-2.349537	1.031606
C	-1.982923	-2.610457	2.364979
H	-1.194869	0.779354	-0.558665
H	-1.588354	3.857801	-0.571107
H	-2.223208	0.831202	2.440225
H	-0.618004	0.865171	1.751058
H	-1.150639	2.184891	2.792432
H	-3.734988	3.539825	0.358016
H	-4.119585	2.190303	1.422128
H	-3.216664	3.575572	2.032647
H	-3.513828	2.546527	-1.642145
H	2.850351	2.597678	-0.335678
H	1.296638	-0.364431	1.346949
H	4.446094	1.055041	-1.186931
H	5.192695	-1.284142	-1.538431
H	1.149804	-3.351798	3.436503
H	-0.176322	-2.253374	-0.481143
H	-1.177584	-3.186342	4.267227
H	-2.487436	-2.069514	0.348343
H	-2.999496	-2.534874	2.726587

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	1.721418
Cl2	C15	1.717700
F3	C23	1.330642
O4	C16	1.418176
O4	C14	1.345476
O5	C14	1.197530
O6	C21	1.351144
O6	C24	1.372796
N7	C18	1.148663
C8	C11	1.510180
C8	C12	1.510967
C8	C9	1.503318
C8	C10	1.515721
C9	C10	1.515870
C9	C13	1.467574
C9	H30	1.083327
C10	H31	1.084387
C10	C14	1.479985
C11	H33	1.086472
C11	H34	1.091203
C11	H32	1.090744
C12	H35	1.089227
C12	H37	1.090651
C12	H36	1.091106
C13	H38	1.083022
C13	C15	1.327317
C16	C18	1.469501
C16	C17	1.506617
C16	H39	1.094392
C17	C19	1.390559
C17	C20	1.382726
C19	H40	1.082061
C19	C21	1.382554
C20	H41	1.082081
C20	C22	1.389991
C21	C23	1.395295
C22	H42	1.081434
C22	C23	1.375902
C24	C26	1.388925
C24	C25	1.384091
C25	H43	1.081868
C25	C27	1.388015
C26	H44	1.082692
C26	C28	1.385636
C27	C29	1.386139
C27	H45	1.081725
C28	C29	1.388468
C28	H46	1.081855
C29	H47	1.081616

Total SCF energy

	Value	Units
Total Energy	-2149.90980769	Eh
Nuclear Repulsion	3078.59601544	Eh
Electronic Energy	-5228.50582313	Eh
One Electron Energy	-9069.78452636	Eh
Two Electron Energy	3841.27870323	Eh
Potential Energy	-4293.43739069	Eh
Kinetic Energy	2143.52758300	Eh
Virial Ratio	2.00297744
Dispersion correction	-0.028812825	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.39678	5.33386	-1.06293
y	10.81049	-11.07907	-0.26858
z	24.32815	-24.73832	-0.41017
μ [Debye]			2.97530

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.90980769	Eh
Final Single Point Energy	-2149.93862052
Nuclear Repulsion	3078.59601544	Eh
Dispersion correction	-0.028812825	Eh

Report data

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