Cyfluthrin_beta_CONF302_gas

Title:	Cyfluthrin_beta_CONF302_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455405
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_CONF302_gas
Cl	-2.754834	3.895223	-1.027029
Cl	-5.002280	4.831510	0.523526
F	3.511572	-3.464709	2.226450
O	0.733816	1.550677	-0.066731
O	-0.751804	0.055307	-0.820198
O	2.129907	-3.949774	0.044119
N	3.609899	2.688480	-1.241780
C	-2.106600	0.776298	1.925834
C	-2.863374	1.367200	0.781502
C	-1.381834	1.613942	0.880622
C	-1.917394	-0.719580	1.984305
C	-2.228717	1.418100	3.287186
C	-3.820000	2.477354	0.982860
C	-0.481086	0.975150	-0.097029
C	-3.850213	3.585985	0.255853
C	1.761842	0.894689	-0.804361
C	2.302305	-0.277749	-0.023324
C	2.788668	1.910699	-1.043719
C	1.974363	-1.570011	-0.419113
C	3.047722	-0.063662	1.125746
C	2.393047	-2.656794	0.333864
C	3.462849	-1.145065	1.887092
C	3.129814	-2.421270	1.492756
C	1.440165	-4.243819	-1.106016
C	2.130469	-4.410863	-2.295864
C	0.065977	-4.407313	-1.046974
C	1.427803	-4.752127	-3.441903
C	-0.625809	-4.749218	-2.199118
C	0.051511	-4.920298	-3.397232
H	-3.146288	0.662072	0.003458
H	-1.062260	2.592459	1.219570
H	-2.741147	-1.169352	2.541635
H	-1.890298	-1.184818	1.001744
H	-0.991327	-0.974673	2.502805
H	-1.342242	1.210236	3.887607
H	-2.344525	2.500652	3.231347
H	-3.091212	1.018515	3.824421
H	-4.570372	2.371286	1.757835
H	1.387598	0.561015	-1.777026
H	1.373897	-1.724840	-1.305794
H	3.312496	0.939260	1.434304
H	4.045602	-1.003333	2.787153
H	3.205121	-4.284772	-2.320880
H	-0.451178	-4.275745	-0.105582
H	1.960764	-4.889424	-4.373195
H	-1.698516	-4.881463	-2.157452
H	-0.490905	-5.188161	-4.293699

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	1.715013
Cl2	C15	1.717626
F3	C23	1.331469
O4	C16	1.425221
O4	C14	1.344670
O5	C14	1.200988
O6	C24	1.372959
O6	C21	1.350923
N7	C18	1.148300
C8	C11	1.508930
C8	C12	1.510001
C8	C9	1.493776
C8	C10	1.522958
C9	C13	1.479230
C9	C10	1.505213
C9	H30	1.087473
C10	H31	1.083748
C10	C14	1.474857
C11	H34	1.091565
C11	H33	1.087477
C11	H32	1.091550
C12	H37	1.091873
C12	H35	1.090665
C12	H36	1.090160
C13	H38	1.083926
C13	C15	1.326090
C16	H39	1.094292
C16	C18	1.464220
C16	C17	1.508884
C17	C20	1.386305
C17	C19	1.390732
C19	H40	1.082005
C19	C21	1.386855
C20	H41	1.082204
C20	C22	1.386150
C21	C23	1.393315
C22	H42	1.081572
C22	C23	1.376631
C24	C26	1.385139
C24	C25	1.385699
C25	H43	1.082313
C25	C27	1.386941
C26	H44	1.082118
C26	C28	1.386688
C27	H45	1.081759
C27	C29	1.387248
C28	H46	1.081631
C28	C29	1.386906
C29	H47	1.081489

Total SCF energy

	Value	Units
Total Energy	-2149.91193130	Eh
Nuclear Repulsion	2964.29767316	Eh
Electronic Energy	-5114.20960445	Eh
One Electron Energy	-8841.91460053	Eh
Two Electron Energy	3727.70499608	Eh
Potential Energy	-4293.45126363	Eh
Kinetic Energy	2143.53933233	Eh
Virial Ratio	2.00297293
Dispersion correction	-0.025489069	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.79944	-2.03351	-1.23407
y	-24.22185	23.21308	-1.00877
z	6.26565	-5.73409	0.53156
μ [Debye]			4.27074

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.9119313	Eh
Final Single Point Energy	-2149.93742036
Nuclear Repulsion	2964.29767316	Eh
Dispersion correction	-0.025489069	Eh

Report data

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