Cyfluthrin_beta_CONF137_gas

Title:	Cyfluthrin_beta_CONF137_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455352
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_CONF137_gas
Cl	-2.349369	6.321458	0.646121
Cl	-4.682156	5.661109	2.207630
F	2.766246	-3.014200	-3.150846
O	0.118104	0.540011	1.250438
O	0.651312	2.245630	-0.096225
O	1.024136	-3.973825	-1.287167
N	1.819516	-1.177386	3.510210
C	-2.403481	2.080811	-0.810671
C	-2.162775	3.218185	0.136627
C	-1.639052	1.835885	0.476336
C	-1.689539	2.110060	-2.140616
C	-3.770888	1.443840	-0.892921
C	-3.232035	3.796276	0.960689
C	-0.181521	1.604677	0.483955
C	-3.390012	5.086795	1.230122
C	1.486011	0.149331	1.284826
C	1.846377	-0.702850	0.094928
C	1.657308	-0.587857	2.538310
C	1.300967	-1.976382	-0.035032
C	2.695164	-0.212828	-0.884840
C	1.603015	-2.756712	-1.134156
C	3.013442	-0.992696	-1.987518
C	2.467516	-2.252867	-2.102563
C	1.785998	-5.100745	-1.131540
C	3.022245	-5.101994	-0.502668
C	1.235280	-6.281209	-1.611731
C	3.709459	-6.300396	-0.364926
C	1.931545	-7.467829	-1.461446
C	3.173834	-7.485254	-0.841551
H	-1.397255	3.915134	-0.184818
H	-2.181524	1.281207	1.233494
H	-2.315843	2.617993	-2.875539
H	-0.735746	2.629565	-2.103174
H	-1.507038	1.097629	-2.505340
H	-4.427206	2.029871	-1.538043
H	-3.693089	0.442401	-1.318064
H	-4.260719	1.344841	0.074982
H	-3.960822	3.124749	1.397346
H	2.136786	1.028611	1.321493
H	0.637256	-2.380630	0.720167
H	3.105428	0.784273	-0.799519
H	3.674947	-0.623654	-2.759440
H	3.451828	-4.190259	-0.108564
H	0.268808	-6.260619	-2.097739
H	4.673308	-6.299856	0.126660
H	1.499659	-8.386088	-1.836872
H	3.715575	-8.414343	-0.728730

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	1.717087
Cl2	C15	1.719010
F3	C23	1.329573
O4	C14	1.345654
O4	C16	1.423019
O5	C14	1.200433
O6	C21	1.356421
O6	C24	1.369161
N7	C18	1.148236
C8	C9	1.499644
C8	C11	1.509742
C8	C12	1.510728
C8	C10	1.516815
C9	C13	1.468531
C9	H30	1.084014
C9	C10	1.516721
C10	C14	1.475775
C10	H31	1.084081
C11	H32	1.091038
C11	H33	1.086742
C11	H34	1.091488
C12	H37	1.089299
C12	H36	1.090724
C12	H35	1.091040
C13	C15	1.327776
C13	H38	1.082935
C16	C18	1.464244
C16	H39	1.094525
C16	C17	1.507293
C17	C19	1.391490
C17	C20	1.385823
C19	C21	1.381384
C19	H40	1.083630
C20	C22	1.387586
C20	H41	1.081576
C21	C23	1.392492
C22	H42	1.081501
C22	C23	1.378151
C24	C26	1.388297
C24	C25	1.387007
C25	C27	1.388310
C25	H43	1.082183
C26	C28	1.383993
C26	H44	1.081987
C27	C29	1.384902
C27	H45	1.081971
C28	C29	1.388472
C28	H46	1.081975
C29	H47	1.081396

Total SCF energy

	Value	Units
Total Energy	-2149.91466652	Eh
Nuclear Repulsion	2841.83864608	Eh
Electronic Energy	-4991.75331260	Eh
One Electron Energy	-8596.76209333	Eh
Two Electron Energy	3605.00878073	Eh
Potential Energy	-4293.44181026	Eh
Kinetic Energy	2143.52714375	Eh
Virial Ratio	2.00297991
Dispersion correction	-0.023364907	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.50015	-5.78648	-0.28632
y	-28.71116	28.60108	-0.11008
z	-13.08449	11.94209	-1.14241
μ [Debye]			3.00663

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91466652	Eh
Final Single Point Energy	-2149.93803142
Nuclear Repulsion	2841.83864608	Eh
Dispersion correction	-0.023364907	Eh

Report data

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