Cyhalothrin_CONF123_gas

Title:	Cyhalothrin_CONF123_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455701
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_CONF123_gas
Cl	4.607247	-2.772022	1.295485
F	4.105807	-5.494913	-1.421491
F	4.523526	-5.711883	0.679752
F	5.935303	-4.714459	-0.595722
O	-1.391040	-1.343412	-0.477072
O	0.123730	-0.382482	0.860410
O	-2.417361	3.976121	1.381094
N	-4.573549	-2.166794	-0.153874
C	1.922625	-0.875960	-1.697268
C	2.274421	-1.818534	-0.579702
C	0.833786	-1.682215	-1.022698
C	2.060523	0.602910	-1.430227
C	2.240928	-1.250789	-3.125416
C	2.969254	-3.084885	-0.818815
C	-0.134332	-1.056699	-0.097109
C	3.959226	-3.575332	-0.082625
C	-2.431601	-0.735720	0.280510
C	4.634228	-4.884255	-0.358887
C	-2.653082	0.700795	-0.126967
C	-3.623885	-1.548058	0.030180
C	-2.458666	1.710958	0.799928
C	-3.041683	1.004786	-1.426616
C	-2.661691	3.034994	0.432397
C	-3.229181	2.328374	-1.785040
C	-3.041992	3.350051	-0.865616
C	-3.150952	5.130009	1.405544
C	-4.537465	5.116456	1.317890
C	-2.465432	6.321484	1.584060
C	-5.233588	6.311575	1.406891
C	-3.175645	7.508644	1.682442
C	-4.559075	7.510352	1.589358
H	2.501479	-1.333775	0.362724
H	0.422931	-2.488985	-1.619701
H	1.358400	1.171934	-2.042061
H	1.888763	0.867459	-0.389977
H	3.068168	0.927797	-1.693489
H	2.054104	-2.300617	-3.348766
H	1.630747	-0.662640	-3.812005
H	3.288218	-1.044945	-3.351390
H	2.646635	-3.681088	-1.663163
H	-2.207674	-0.788017	1.350722
H	-2.138848	1.483686	1.808954
H	-3.205224	0.217381	-2.151306
H	-3.527724	2.574724	-2.795143
H	-3.190899	4.380327	-1.161264
H	-5.070324	4.182761	1.189605
H	-1.385724	6.311315	1.654142
H	-6.313546	6.301383	1.341686
H	-2.640354	8.437693	1.827401
H	-5.109406	8.438433	1.663089

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	1.721751
F2	C18	1.334638
F3	C18	1.332664
F4	C18	1.333311
O5	C15	1.343835
O5	C17	1.423372
O6	C15	1.199169
O7	C26	1.367557
O7	C23	1.358471
N8	C20	1.148291
C9	C13	1.510437
C9	C12	1.509100
C9	C11	1.513493
C9	C10	1.503715
C10	H32	1.083842
C10	C11	1.513360
C10	C14	1.464108
C11	H33	1.084478
C11	C15	1.478255
C12	H36	1.090966
C12	H35	1.087018
C12	H34	1.091378
C13	H39	1.090987
C13	H38	1.090708
C13	H37	1.089462
C14	H40	1.082804
C14	C16	1.327614
C16	C18	1.498408
C17	C20	1.464274
C17	H41	1.094638
C17	C19	1.509525
C19	C22	1.390147
C19	C21	1.384688
C21	C23	1.389017
C21	H42	1.082622
C22	H43	1.082556
C22	C24	1.384019
C23	C25	1.388786
C24	C25	1.387157
C24	H44	1.081723
C25	H45	1.082150
C26	C27	1.389347
C26	C28	1.386152
C27	C29	1.385936
C27	H46	1.082674
C28	C30	1.386878
C28	H47	1.082028
C29	C31	1.387562
C29	H48	1.081973
C30	H49	1.081980
C30	C31	1.386559
C31	H50	1.081497

Total SCF energy

	Value	Units
Total Energy	-1928.16559028	Eh
Nuclear Repulsion	3014.63614515	Eh
Electronic Energy	-4942.80173543	Eh
One Electron Energy	-8635.98667111	Eh
Two Electron Energy	3693.18493568	Eh
Potential Energy	-3849.85579889	Eh
Kinetic Energy	1921.69020861	Eh
Virial Ratio	2.00336963
Dispersion correction	-0.024059224	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.54001	34.52350	-0.01651
y	49.45097	-47.52182	1.92915
z	-12.47980	11.43769	-1.04211
μ [Debye]			5.57337

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16559028	Eh
Final Single Point Energy	-1928.1896495
Nuclear Repulsion	3014.63614515	Eh
Dispersion correction	-0.024059224	Eh

Report data

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