Cyfluthrin_beta_CONF60_gas

Title:	Cyfluthrin_beta_CONF60_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455444
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_CONF60_gas
Cl	-5.428119	1.377805	0.657328
Cl	-5.779300	4.241799	0.637096
F	4.152785	-2.650976	2.143190
O	1.027933	1.972188	-0.689522
O	-0.452177	0.295496	-0.642553
O	3.151698	-3.503500	-0.148746
N	3.791618	2.686843	-2.348550
C	-1.320966	1.983614	1.910439
C	-2.362957	2.027541	0.827814
C	-0.929040	2.352359	0.491420
C	-0.942534	0.637528	2.479566
C	-1.259205	3.094852	2.929622
C	-3.367001	3.100459	0.770141
C	-0.142548	1.411610	-0.332282
C	-4.680316	2.923007	0.697324
C	1.951355	1.120783	-1.354139
C	2.562563	0.110908	-0.412535
C	2.974207	2.011841	-1.906958
C	2.545001	-1.234169	-0.748727
C	3.127119	0.527169	0.784644
C	3.086163	-2.179435	0.111103
C	3.668528	-0.409819	1.649985
C	3.639820	-1.746465	1.312408
C	2.223255	-4.101587	-0.958153
C	0.861189	-3.869464	-0.817540
C	2.695968	-5.005064	-1.896944
C	-0.026697	-4.548486	-1.637328
C	1.795020	-5.685573	-2.701553
C	0.432759	-5.457258	-2.579828
H	-2.699874	1.055597	0.484982
H	-0.677808	3.396987	0.341770
H	-1.055257	-0.175457	1.766233
H	0.093410	0.640149	2.824487
H	-1.576409	0.412871	3.338598
H	-0.270356	3.133195	3.388519
H	-1.458711	4.077924	2.505198
H	-1.988845	2.924736	3.722852
H	-3.022181	4.127042	0.790534
H	1.468592	0.602360	-2.189489
H	2.095070	-1.551398	-1.680928
H	3.152380	1.576166	1.049095
H	4.113992	-0.110052	2.588917
H	0.491609	-3.166348	-0.082003
H	3.760831	-5.174392	-1.986501
H	-1.087572	-4.365637	-1.530956
H	2.164442	-6.392597	-3.432301
H	-0.266984	-5.985148	-3.213285

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	1.717108
Cl2	C15	1.717733
F3	C23	1.330967
O4	C16	1.421026
O4	C14	1.346066
O5	C14	1.199103
O6	C21	1.350912
O6	C24	1.369253
N7	C18	1.148387
C8	C12	1.509105
C8	C9	1.503247
C8	C10	1.517628
C8	C11	1.509657
C9	C13	1.470573
C9	C10	1.508239
C9	H30	1.084307
C10	H31	1.084786
C10	C14	1.477181
C11	H32	1.087426
C11	H33	1.091860
C11	H34	1.090965
C12	H36	1.089206
C12	H35	1.090816
C12	H37	1.091113
C13	H38	1.083139
C13	C15	1.327248
C16	H39	1.095277
C16	C18	1.464862
C16	C17	1.509980
C17	C20	1.387528
C17	C19	1.386566
C19	H40	1.082622
C19	C21	1.387693
C20	H41	1.082112
C20	C22	1.385599
C21	C23	1.391809
C22	H42	1.081615
C22	C23	1.378914
C24	C25	1.388840
C24	C26	1.386022
C25	H43	1.082578
C25	C27	1.386169
C26	H44	1.081955
C26	C28	1.386433
C27	C29	1.387542
C27	H45	1.081760
C28	C29	1.386614
C28	H46	1.081826
C29	H47	1.081469

Total SCF energy

	Value	Units
Total Energy	-2149.91288229	Eh
Nuclear Repulsion	2905.64216181	Eh
Electronic Energy	-5055.55504410	Eh
One Electron Energy	-8724.21518872	Eh
Two Electron Energy	3668.66014463	Eh
Potential Energy	-4293.43943177	Eh
Kinetic Energy	2143.52654948	Eh
Virial Ratio	2.00297936
Dispersion correction	-0.024563811	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.42608	-15.08429	-0.65821
y	-9.95120	9.69546	-0.25574
z	3.71015	-3.02425	0.68590
μ [Debye]			2.50222

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91288229	Eh
Final Single Point Energy	-2149.9374461
Nuclear Repulsion	2905.64216181	Eh
Dispersion correction	-0.024563811	Eh

Report data

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