Cyfluthrin_CONF136_gas

Title:	Cyfluthrin_CONF136_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454891
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_CONF136_gas
Cl	-5.479381	2.048451	0.133609
Cl	-5.376823	4.836098	-0.603977
F	4.547335	-3.148794	-1.782935
O	1.069988	1.685980	0.149331
O	-0.564968	0.236095	0.639499
O	2.424975	-3.747828	-0.313711
N	3.643545	2.747126	1.925786
C	-1.762679	1.435559	-2.016626
C	-2.488719	1.968932	-0.815427
C	-0.979092	2.047102	-0.870541
C	-1.776212	2.226221	-3.302880
C	-1.761929	-0.056954	-2.238984
C	-3.271425	3.212713	-0.870729
C	-0.183175	1.210523	0.050440
C	-4.538032	3.340070	-0.494085
C	1.968440	0.971136	0.995192
C	2.683206	-0.128975	0.249982
C	2.903014	1.974108	1.510328
C	2.213815	-1.433178	0.357569
C	3.771712	0.152997	-0.564228
C	2.841102	-2.461697	-0.330052
C	4.398691	-0.868029	-1.259347
C	3.937572	-2.160912	-1.132429
C	1.836362	-4.261333	0.811210
C	2.423743	-4.133910	2.062793
C	0.657230	-4.970075	0.648920
C	1.813663	-4.724212	3.158272
C	0.063338	-5.564630	1.752142
C	0.634879	-5.441086	3.009248
H	-2.874529	1.206276	-0.148284
H	-0.543831	3.017979	-1.080126
H	-1.703487	3.301768	-3.146474
H	-0.938846	1.932281	-3.936983
H	-2.697134	2.036383	-3.856224
H	-0.853688	-0.371964	-2.755827
H	-1.837917	-0.625903	-1.315934
H	-2.611336	-0.329716	-2.867010
H	-2.791079	4.105768	-1.251356
H	1.429671	0.549378	1.849156
H	1.350130	-1.649415	0.973497
H	4.150277	1.163151	-0.650399
H	5.255650	-0.668896	-1.888303
H	3.351710	-3.588891	2.180945
H	0.217503	-5.058138	-0.335631
H	2.270953	-4.629450	4.134169
H	-0.855341	-6.121768	1.625840
H	0.167254	-5.902814	3.868140

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	1.717096
Cl2	C15	1.718647
F3	C23	1.330744
O4	C16	1.426078
O4	C14	1.343970
O5	C14	1.200944
O6	C24	1.369525
O6	C21	1.351873
N7	C18	1.148281
C8	C12	1.508986
C8	C11	1.509894
C8	C10	1.517071
C8	C9	1.501499
C9	C13	1.470605
C9	C10	1.512654
C9	H30	1.084239
C10	H31	1.084426
C10	C14	1.477009
C11	H33	1.090720
C11	H32	1.089290
C11	H34	1.091020
C12	H35	1.091448
C12	H37	1.091012
C12	H36	1.086968
C13	C15	1.327544
C13	H38	1.083123
C16	C17	1.508798
C16	H39	1.094261
C16	C18	1.464495
C17	C19	1.390269
C17	C20	1.388269
C19	H40	1.082625
C19	C21	1.387142
C20	H41	1.082196
C20	C22	1.385203
C21	C23	1.391592
C22	H42	1.081489
C22	C23	1.378508
C24	C25	1.388421
C24	C26	1.385282
C25	H43	1.082649
C25	C27	1.385903
C26	H44	1.081876
C26	C28	1.386832
C27	H45	1.081882
C27	C29	1.387677
C28	H46	1.081816
C28	C29	1.386448
C29	H47	1.081463

Total SCF energy

	Value	Units
Total Energy	-2149.91442768	Eh
Nuclear Repulsion	2880.32834371	Eh
Electronic Energy	-5030.24277139	Eh
One Electron Energy	-8673.74959656	Eh
Two Electron Energy	3643.50682517	Eh
Potential Energy	-4293.43507654	Eh
Kinetic Energy	2143.52064886	Eh
Virial Ratio	2.00298284
Dispersion correction	-0.023490584	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.34673	-11.81816	-0.47143
y	-16.31733	15.72160	-0.59573
z	-5.27399	4.56763	-0.70636
μ [Debye]			2.63672

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91442768	Eh
Final Single Point Energy	-2149.93791826
Nuclear Repulsion	2880.32834371	Eh
Dispersion correction	-0.023490584	Eh

Report data

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