Cyfluthrin_CONF29_gas

Title:	Cyfluthrin_CONF29_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454953
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_CONF29_gas
Cl	-4.689589	3.157286	1.125120
Cl	-5.500368	3.861603	-1.551680
F	5.062098	-3.576698	-0.180276
O	1.237288	1.337916	-0.796241
O	0.145202	1.468113	1.161136
O	2.464443	-3.496752	0.246972
N	3.824123	3.347879	-1.284919
C	-2.054766	0.086843	-0.647003
C	-2.434312	1.494682	-0.290579
C	-1.071938	1.220324	-0.884587
C	-2.630710	-0.559539	-1.883847
C	-1.838642	-0.892680	0.480387
C	-3.413979	2.262790	-1.070297
C	0.124512	1.369171	-0.033713
C	-4.398732	2.992242	-0.559566
C	2.494982	1.410262	-0.142885
C	3.210029	0.075654	-0.205441
C	3.242597	2.487996	-0.793973
C	2.478423	-1.080809	0.051353
C	4.570309	-0.011183	-0.451741
C	3.100763	-2.318024	0.063358
C	5.200787	-1.248520	-0.441423
C	4.470027	-2.384628	-0.185087
C	1.290217	-3.565401	0.943957
C	1.131099	-2.963836	2.185642
C	0.271747	-4.326946	0.390726
C	-0.063699	-3.127820	2.868666
C	-0.912591	-4.494599	1.092404
C	-1.088449	-3.891300	2.328354
H	-2.421640	1.706255	0.772432
H	-0.917662	1.484421	-1.925002
H	-2.000859	-1.392100	-2.200292
H	-3.626705	-0.954401	-1.678200
H	-2.713787	0.122599	-2.729072
H	-1.484320	-0.424647	1.395490
H	-2.779157	-1.394403	0.712216
H	-1.123197	-1.667381	0.196511
H	-3.339975	2.243225	-2.150688
H	2.351911	1.694937	0.905339
H	1.415336	-1.033907	0.246533
H	5.155427	0.874388	-0.659870
H	6.261695	-1.330452	-0.634839
H	1.931945	-2.380788	2.622055
H	0.419234	-4.795015	-0.573680
H	-0.188362	-2.658991	3.835554
H	-1.703325	-5.095999	0.664015
H	-2.015456	-4.018194	2.870528

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	1.717558
Cl2	C15	1.718628
F3	C23	1.331015
O4	C14	1.349332
O4	C16	1.419120
O5	C14	1.199117
O6	C21	1.352042
O6	C24	1.367226
N7	C18	1.148303
C8	C10	1.518939
C8	C9	1.501034
C8	C11	1.509736
C8	C12	1.509034
C9	C10	1.511351
C9	H30	1.083935
C9	C13	1.468910
C10	H31	1.084441
C10	C14	1.475681
C11	H32	1.090875
C11	H33	1.090969
C11	H34	1.089321
C12	H35	1.087204
C12	H37	1.092066
C12	H36	1.090889
C13	H38	1.083099
C13	C15	1.327661
C16	C17	1.515382
C16	H39	1.095574
C16	C18	1.464361
C17	C19	1.392335
C17	C20	1.385123
C19	H40	1.081873
C19	C21	1.384974
C20	H41	1.081627
C20	C22	1.388745
C21	C23	1.393214
C22	H42	1.081503
C22	C23	1.374940
C24	C25	1.388877
C24	C26	1.386830
C25	C27	1.385985
C25	H43	1.082477
C26	H44	1.082091
C26	C28	1.386765
C27	C29	1.387426
C27	H45	1.081764
C28	H46	1.081878
C28	C29	1.386531
C29	H47	1.081386

Total SCF energy

	Value	Units
Total Energy	-2149.91287319	Eh
Nuclear Repulsion	2964.26694954	Eh
Electronic Energy	-5114.17982273	Eh
One Electron Energy	-8841.20759984	Eh
Two Electron Energy	3727.02777711	Eh
Potential Energy	-4293.42710344	Eh
Kinetic Energy	2143.51423025	Eh
Virial Ratio	2.00298512
Dispersion correction	-0.026840435	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.21299	-4.02615	-0.81316
y	-23.56838	22.16889	-1.39949
z	2.03940	-1.89853	0.14087
μ [Debye]			4.12965

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91287319	Eh
Final Single Point Energy	-2149.93971362
Nuclear Repulsion	2964.26694954	Eh
Dispersion correction	-0.026840435	Eh

Report data

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