Cyfluthrin_beta_CONF123_gas

Title:	Cyfluthrin_beta_CONF123_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455342
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_CONF123_gas
Cl	-5.548515	2.418900	0.464108
Cl	-5.272970	5.290181	0.439401
F	4.496249	-2.708681	1.849475
O	0.675912	1.602113	-0.662658
O	-0.920342	0.140256	-0.095871
O	2.650937	-3.845900	0.301226
N	2.823422	1.790823	-3.171144
C	-1.443050	2.241078	2.186250
C	-2.462330	2.413155	1.098837
C	-0.987592	2.384052	0.746704
C	-1.374495	0.905040	2.885338
C	-1.115547	3.399978	3.097511
C	-3.205408	3.666661	0.913100
C	-0.453267	1.242321	-0.021529
C	-4.500700	3.767607	0.640301
C	1.334924	0.580074	-1.396687
C	2.180732	-0.300557	-0.509609
C	2.164997	1.275281	-2.383893
C	1.998358	-1.674414	-0.531909
C	3.138244	0.262203	0.324252
C	2.789323	-2.500773	0.255238
C	3.913827	-0.552534	1.131217
C	3.741346	-1.921539	1.086254
C	2.349033	-4.526481	-0.848903
C	1.365614	-5.499953	-0.776444
C	3.031039	-4.291651	-2.035650
C	1.064712	-6.248394	-1.904619
C	2.712559	-5.040306	-3.157692
C	1.730825	-6.019118	-3.098715
H	-3.001091	1.508662	0.840210
H	-0.528662	3.335610	0.502883
H	-1.686414	0.076436	2.255299
H	-0.359545	0.700504	3.230947
H	-2.024267	0.920790	3.761584
H	-1.854090	3.479037	3.896569
H	-0.139177	3.249875	3.560127
H	-1.083466	4.358712	2.581481
H	-2.661221	4.599043	0.997955
H	0.609720	-0.033149	-1.941462
H	1.233958	-2.111595	-1.162454
H	3.290261	1.333395	0.344289
H	4.667873	-0.134599	1.784330
H	0.848537	-5.669292	0.158684
H	3.806756	-3.538033	-2.085773
H	0.299083	-7.010629	-1.847688
H	3.243434	-4.859710	-4.082863
H	1.490076	-6.601667	-3.977404

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	1.716966
Cl2	C15	1.719009
F3	C23	1.331156
O4	C14	1.347420
O4	C16	1.420443
O5	C14	1.199264
O6	C21	1.353009
O6	C24	1.370085
N7	C18	1.148508
C8	C10	1.516633
C8	C11	1.509444
C8	C12	1.510200
C8	C9	1.500336
C9	C10	1.516475
C9	C13	1.468993
C9	H30	1.084094
C10	H31	1.084218
C10	C14	1.476223
C11	H33	1.091515
C11	H34	1.090990
C11	H32	1.086659
C12	H37	1.089260
C12	H36	1.090799
C12	H35	1.090958
C13	H38	1.082902
C13	C15	1.327551
C16	C17	1.509241
C16	C18	1.465234
C16	H39	1.094871
C17	C20	1.388831
C17	C19	1.386088
C19	C21	1.388559
C19	H40	1.083061
C20	H41	1.082110
C20	C22	1.384384
C21	C23	1.390125
C22	C23	1.380560
C22	H42	1.081578
C24	C26	1.388757
C24	C25	1.385645
C25	H43	1.081901
C25	C27	1.386898
C26	C28	1.385963
C26	H44	1.082677
C27	C29	1.386412
C27	H45	1.081865
C28	H46	1.081843
C28	C29	1.387571
C29	H47	1.081396

Total SCF energy

	Value	Units
Total Energy	-2149.91366377	Eh
Nuclear Repulsion	2854.68941419	Eh
Electronic Energy	-5004.60307795	Eh
One Electron Energy	-8622.45652040	Eh
Two Electron Energy	3617.85344245	Eh
Potential Energy	-4293.43281263	Eh
Kinetic Energy	2143.51914887	Eh
Virial Ratio	2.00298319
Dispersion correction	-0.023293355	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.12329	-16.31515	-0.19186
y	-14.14810	13.94978	-0.19832
z	5.42274	-4.53780	0.88494
μ [Debye]			2.35615

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91366377	Eh
Final Single Point Energy	-2149.93695712
Nuclear Repulsion	2854.68941419	Eh
Dispersion correction	-0.023293355	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License