Cyhalothrin_CONF377_gas

Title:	Cyhalothrin_CONF377_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455790
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H19ClF3NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
Cyhalothrin_CONF377_gas
Cl	2.165483	-2.768095	-2.332365
F	4.598323	-4.517460	-2.372450
F	5.340150	-3.938998	-0.434995
F	5.176610	-2.483330	-2.012099
O	-0.769722	-0.331091	-0.706520
O	-1.442636	-2.359524	-0.038752
O	-3.189212	3.616095	1.879164
N	-1.806452	1.544149	-3.242659
C	1.064997	-2.129312	1.830688
C	1.371378	-2.994511	0.654194
C	0.786877	-1.624379	0.421376
C	-0.066838	-2.514574	2.751983
C	2.205232	-1.440138	2.542373
C	2.758176	-3.286116	0.227769
C	-0.586335	-1.520794	-0.109646
C	3.185881	-3.225180	-1.026524
C	-2.078132	-0.058241	-1.197513
C	4.587221	-3.545115	-1.462629
C	-2.940857	0.558513	-0.124504
C	-1.904065	0.842805	-2.338608
C	-2.647809	1.836101	0.340047
C	-3.986858	-0.169007	0.420674
C	-3.424494	2.390199	1.346855
C	-4.750881	0.393338	1.433800
C	-4.479603	1.667679	1.895741
C	-2.585395	4.594643	1.136593
C	-1.531035	5.280681	1.718192
C	-3.043829	4.938490	-0.128601
C	-0.934205	6.325701	1.028653
C	-2.430609	5.976923	-0.811303
C	-1.376887	6.674401	-0.237939
H	0.674233	-3.811802	0.483189
H	1.465173	-0.857204	0.066207
H	-0.518566	-1.628362	3.201280
H	-0.853310	-3.074174	2.252301
H	0.318324	-3.134277	3.563364
H	2.631575	-2.092531	3.306862
H	3.009941	-1.149294	1.866111
H	1.851884	-0.536749	3.041113
H	3.461570	-3.599002	0.990394
H	-2.547459	-0.975100	-1.566363
H	-1.824144	2.395767	-0.087128
H	-4.197767	-1.169055	0.066561
H	-5.570649	-0.166076	1.863756
H	-5.075715	2.113840	2.680800
H	-1.190611	5.000072	2.706217
H	-3.871143	4.403907	-0.577722
H	-0.113912	6.864153	1.484371
H	-2.784507	6.242650	-1.798364
H	-0.905861	7.485561	-0.776036

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	C16	1.719116
F2	C18	1.331673
F3	C18	1.333446
F4	C18	1.332923
O5	C15	1.343608
O5	C17	1.423888
O6	C15	1.200727
O7	C26	1.368782
O7	C23	1.357030
N8	C20	1.148355
C9	C13	1.510494
C9	C11	1.522652
C9	C10	1.492172
C9	C12	1.509391
C10	H32	1.087758
C10	C14	1.479892
C10	C11	1.507683
C11	H33	1.083876
C11	C15	1.475949
C12	H36	1.091201
C12	H35	1.086910
C12	H34	1.091466
C13	H38	1.090632
C13	H37	1.091709
C13	H39	1.090737
C14	C16	1.326611
C14	H40	1.083632
C16	C18	1.502098
C17	C20	1.464336
C17	C19	1.508651
C17	H41	1.094051
C19	C21	1.390653
C19	C22	1.385865
C21	H42	1.083572
C21	C23	1.387057
C22	H43	1.081654
C22	C24	1.387944
C23	C25	1.391606
C24	C25	1.382363
C24	H44	1.081585
C25	H45	1.082001
C26	C27	1.385850
C26	C28	1.388923
C27	C29	1.386988
C27	H46	1.082046
C28	C30	1.385808
C28	H47	1.082560
C29	C31	1.386295
C29	H48	1.081892
C30	C31	1.387643
C30	H49	1.081732
C31	H50	1.081385

Total SCF energy

	Value	Units
Total Energy	-1928.16342974	Eh
Nuclear Repulsion	3120.81678788	Eh
Electronic Energy	-5048.98021762	Eh
One Electron Energy	-8848.71374288	Eh
Two Electron Energy	3799.73352525	Eh
Potential Energy	-3849.83960219	Eh
Kinetic Energy	1921.67617245	Eh
Virial Ratio	2.00337583
Dispersion correction	-0.025362549	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.89120	30.58718	-0.30402
y	26.31905	-26.37886	-0.05981
z	30.62746	-28.70745	1.92000
μ [Debye]			4.94340

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16342974	Eh
Final Single Point Energy	-1928.18879229
Nuclear Repulsion	3120.81678788	Eh
Dispersion correction	-0.025362549	Eh

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