Cyfluthrin_CONF9_gas

Title:	Cyfluthrin_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455016
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_CONF9_gas
Cl	-2.435807	-0.755686	-0.491869
Cl	-4.487508	-0.674297	1.531571
F	4.104682	-2.880368	1.255168
O	0.855899	2.246760	-0.420737
O	1.562849	2.975698	1.570976
O	1.531385	-2.705273	0.671349
N	2.202490	1.816897	-3.399115
C	-1.774284	3.695182	0.405290
C	-1.867851	2.201508	0.342879
C	-0.772657	2.852988	1.169718
C	-2.747699	4.478511	1.253865
C	-1.372516	4.433024	-0.850012
C	-2.920811	1.426477	1.011442
C	0.659819	2.717499	0.828830
C	-3.232037	0.169982	0.715572
C	2.191624	1.963320	-0.788758
C	2.691589	0.665113	-0.198274
C	2.182870	1.886524	-2.252737
C	1.828936	-0.414824	-0.054416
C	4.023085	0.550203	0.164166
C	2.303595	-1.620597	0.439537
C	4.505435	-0.651380	0.657930
C	3.649449	-1.722926	0.783779
C	0.513390	-3.055147	-0.171558
C	-0.559212	-3.718604	0.406968
C	0.547360	-2.826040	-1.540491
C	-1.603854	-4.153665	-0.390702
C	-0.514499	-3.254561	-2.324105
C	-1.591842	-3.918545	-1.757902
H	-1.527531	1.773394	-0.591768
H	-0.912567	2.858397	2.244677
H	-2.975764	3.995306	2.203525
H	-2.336900	5.461641	1.486744
H	-3.687700	4.627974	0.720266
H	-0.750519	3.841445	-1.517468
H	-2.265983	4.718052	-1.407408
H	-0.832134	5.349085	-0.605395
H	-3.488415	1.893189	1.806688
H	2.860691	2.779129	-0.494108
H	0.781948	-0.324920	-0.318444
H	4.691949	1.395564	0.069727
H	5.541834	-0.761218	0.946499
H	-0.566024	-3.890844	1.475011
H	1.388513	-2.325897	-2.002567
H	-2.439583	-4.668300	0.064129
H	-0.488258	-3.070887	-3.389990
H	-2.414054	-4.250699	-2.376682

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	1.717195
Cl2	C15	1.718973
F3	C23	1.330081
O4	C16	1.414192
O4	C14	1.349615
O5	C14	1.197042
O6	C21	1.351505
O6	C24	1.367193
N7	C18	1.148658
C8	C9	1.497903
C8	C12	1.510500
C8	C10	1.515552
C8	C11	1.510371
C9	C10	1.519059
C9	C13	1.468460
C9	H30	1.082896
C10	H31	1.084039
C10	C14	1.478699
C11	H34	1.091178
C11	H33	1.090657
C11	H32	1.089658
C12	H37	1.091338
C12	H35	1.087356
C12	H36	1.090970
C13	C15	1.327848
C13	H38	1.082779
C16	H39	1.095451
C16	C18	1.466018
C16	C17	1.511283
C17	C19	1.389651
C17	C20	1.384720
C19	H40	1.083502
C19	C21	1.386787
C20	H41	1.082097
C20	C22	1.385737
C21	C23	1.392945
C22	H42	1.081415
C22	C23	1.377229
C24	C25	1.387567
C24	C26	1.388388
C25	H43	1.081864
C25	C27	1.384497
C26	H44	1.082218
C26	C28	1.387525
C27	H45	1.081741
C27	C29	1.387322
C28	H46	1.081913
C28	C29	1.386409
C29	H47	1.081318

Total SCF energy

	Value	Units
Total Energy	-2149.90967163	Eh
Nuclear Repulsion	3105.46511479	Eh
Electronic Energy	-5255.37478642	Eh
One Electron Energy	-9124.19015876	Eh
Two Electron Energy	3868.81537235	Eh
Potential Energy	-4293.44452030	Eh
Kinetic Energy	2143.53484867	Eh
Virial Ratio	2.00297398
Dispersion correction	-0.027967800	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.99668	2.22321	-0.77347
y	22.82633	-21.93855	0.88778
z	-4.58442	5.12271	0.53829
μ [Debye]			3.29079

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.90967163	Eh
Final Single Point Energy	-2149.93763943
Nuclear Repulsion	3105.46511479	Eh
Dispersion correction	-0.027967800	Eh

Report data

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