Cyfluthrin_beta_CONF150_gas

Title:	Cyfluthrin_beta_CONF150_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455361
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_CONF150_gas
Cl	-2.337042	6.382693	0.675910
Cl	-4.656503	5.713588	2.253810
F	2.732570	-3.052220	-3.177397
O	0.046628	0.527587	1.181018
O	0.624210	2.252418	-0.122031
O	1.069384	-4.057319	-1.267148
N	1.690636	-1.193160	3.479120
C	-2.428624	2.188644	-0.855263
C	-2.165005	3.284562	0.133618
C	-1.678008	1.877821	0.425706
C	-1.707130	2.244108	-2.180135
C	-3.813284	1.594812	-0.966128
C	-3.225587	3.857713	0.972392
C	-0.225847	1.613932	0.436006
C	-3.378245	5.145994	1.254603
C	1.409819	0.121073	1.239023
C	1.781946	-0.736810	0.056981
C	1.552254	-0.611956	2.498527
C	1.284510	-2.032085	-0.047753
C	2.595142	-0.227513	-0.943843
C	1.598981	-2.815056	-1.141925
C	2.922660	-1.008247	-2.043124
C	2.423890	-2.289695	-2.132978
C	1.888034	-5.147673	-1.142603
C	3.133364	-5.096282	-0.534352
C	1.387974	-6.346978	-1.630621
C	3.881330	-6.260690	-0.426356
C	2.144360	-7.499733	-1.509678
C	3.396624	-7.463838	-0.911531
H	-1.381009	3.973822	-0.158736
H	-2.238708	1.310530	1.159886
H	-0.741602	2.739175	-2.121148
H	-1.546885	1.239912	-2.576312
H	-2.317197	2.790240	-2.901085
H	-3.762949	0.607168	-1.426108
H	-4.311634	1.477218	-0.004685
H	-4.448122	2.222690	-1.593087
H	-3.951965	3.183981	1.409302
H	2.068332	0.993970	1.284063
H	0.651306	-2.452759	0.724486
H	2.969773	0.784819	-0.877335
H	3.555564	-0.623879	-2.831429
H	3.523639	-4.169837	-0.134020
H	0.413440	-6.367640	-2.099844
H	4.852294	-6.219324	0.048939
H	1.751898	-8.432790	-1.891407
H	3.985865	-8.366002	-0.821977

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	1.717095
Cl2	C15	1.718872
F3	C23	1.329488
O4	C14	1.345151
O4	C16	1.423695
O5	C14	1.200694
O6	C21	1.356234
O6	C24	1.369150
N7	C18	1.148264
C8	C12	1.510699
C8	C10	1.516877
C8	C9	1.499472
C8	C11	1.509608
C9	C13	1.468631
C9	H30	1.084066
C9	C10	1.517037
C10	C14	1.475979
C10	H31	1.084077
C11	H34	1.090968
C11	H32	1.086653
C11	H33	1.091350
C12	H37	1.091021
C12	H36	1.089290
C12	H35	1.090668
C13	C15	1.327635
C13	H38	1.082788
C16	C18	1.464230
C16	H39	1.094357
C16	C17	1.507204
C17	C19	1.391456
C17	C20	1.386477
C19	C21	1.381719
C19	H40	1.083636
C20	C22	1.387527
C20	H41	1.081475
C21	C23	1.392360
C22	H42	1.081541
C22	C23	1.378025
C24	C26	1.388004
C24	C25	1.386888
C25	C27	1.388151
C25	H43	1.082072
C26	C28	1.384049
C26	H44	1.081810
C27	C29	1.384883
C27	H45	1.081845
C28	C29	1.388248
C28	H46	1.081822
C29	H47	1.081261

Total SCF energy

	Value	Units
Total Energy	-2149.91478075	Eh
Nuclear Repulsion	2835.84305373	Eh
Electronic Energy	-4985.75783448	Eh
One Electron Energy	-8584.77639137	Eh
Two Electron Energy	3599.01855689	Eh
Potential Energy	-4293.44577759	Eh
Kinetic Energy	2143.53099684	Eh
Virial Ratio	2.00297816
Dispersion correction	-0.023298822	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.77245	-6.04315	-0.27070
y	-28.12401	28.04203	-0.08198
z	-13.65441	12.47629	-1.17812
μ [Debye]			3.07964

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91478075	Eh
Final Single Point Energy	-2149.93807957
Nuclear Repulsion	2835.84305373	Eh
Dispersion correction	-0.023298822	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License