Cyfluthrin_CONF55_gas

Title:	Cyfluthrin_CONF55_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455001
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_CONF55_gas
Cl	-5.148427	1.579045	-1.392766
Cl	-5.543635	4.380387	-0.799035
F	4.836517	-2.632258	-1.593908
O	1.287102	2.093322	0.447185
O	-0.114078	0.443146	1.011917
O	3.389487	-3.261624	0.551737
N	3.976298	3.385366	1.880424
C	-1.641760	1.431706	-1.551316
C	-2.314124	1.948432	-0.320395
C	-0.832695	2.164965	-0.488687
C	-1.820906	2.180364	-2.849786
C	-1.520743	-0.060951	-1.730218
C	-3.226238	3.113753	-0.349265
C	0.105786	1.451958	0.398738
C	-4.474125	3.039737	-0.791006
C	2.307653	1.483245	1.230948
C	3.007049	0.382639	0.474155
C	3.232517	2.561614	1.585696
C	2.849744	-0.933371	0.881468
C	3.781592	0.678139	-0.641425
C	3.462758	-1.962403	0.180719
C	4.404703	-0.340656	-1.340157
C	4.238850	-1.648478	-0.927964
C	2.185272	-3.830275	0.861894
C	2.231252	-4.929208	1.708198
C	0.975754	-3.387494	0.343857
C	1.058907	-5.589553	2.034544
C	-0.190613	-4.054851	0.688467
C	-0.158592	-5.154232	1.531400
H	-2.577037	1.184483	0.407076
H	-0.511377	3.161132	-0.772839
H	-0.986355	1.978220	-3.522346
H	-2.736942	1.862088	-3.348936
H	-1.882379	3.258858	-2.709503
H	-0.643374	-0.313016	-2.328360
H	-1.455340	-0.597920	-0.787175
H	-2.399807	-0.428997	-2.261075
H	-2.878342	4.070204	0.021437
H	1.889366	1.084575	2.160503
H	2.235711	-1.167282	1.742103
H	3.914674	1.703161	-0.962746
H	5.018183	-0.129349	-2.205416
H	3.184180	-5.261543	2.097762
H	0.928763	-2.533637	-0.318983
H	1.099495	-6.447448	2.692415
H	-1.132595	-3.706024	0.287042
H	-1.072983	-5.668569	1.792721

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	1.717678
Cl2	C15	1.715010
F3	C23	1.329854
O4	C14	1.345066
O4	C16	1.424080
O5	C14	1.200846
O6	C24	1.367368
O6	C21	1.353144
N7	C18	1.148321
C8	C12	1.508203
C8	C11	1.509505
C8	C9	1.494739
C8	C10	1.523626
C9	C10	1.506599
C9	C13	1.480121
C9	H30	1.087178
C10	C14	1.475347
C10	H31	1.084590
C11	H34	1.089315
C11	H32	1.090722
C11	H33	1.090675
C12	H35	1.091369
C12	H36	1.087172
C12	H37	1.090881
C13	C15	1.325834
C13	H38	1.083167
C16	C17	1.507721
C16	H39	1.094520
C16	C18	1.464274
C17	C19	1.386554
C17	C20	1.389876
C19	H40	1.082794
C19	C21	1.387711
C20	H41	1.082418
C20	C22	1.383632
C21	C23	1.389261
C22	H42	1.081518
C22	C23	1.381234
C24	C25	1.387803
C24	C26	1.388291
C25	H43	1.081794
C25	C27	1.384540
C26	H44	1.081960
C26	C28	1.387276
C27	H45	1.081862
C27	C29	1.387430
C28	H46	1.081736
C28	C29	1.385713
C29	H47	1.081176

Total SCF energy

	Value	Units
Total Energy	-2149.91255691	Eh
Nuclear Repulsion	2928.00111056	Eh
Electronic Energy	-5077.91366748	Eh
One Electron Energy	-8768.90918942	Eh
Two Electron Energy	3690.99552195	Eh
Potential Energy	-4293.45066449	Eh
Kinetic Energy	2143.53810758	Eh
Virial Ratio	2.00297380
Dispersion correction	-0.025690416	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.30737	-9.20692	-0.89956
y	-14.59143	14.23064	-0.36079
z	-1.63856	1.00711	-0.63145
μ [Debye]			2.94026

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91255691	Eh
Final Single Point Energy	-2149.93824733
Nuclear Repulsion	2928.00111056	Eh
Dispersion correction	-0.025690416	Eh

Report data

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