Cyfluthrin_CONF108_gas

Title:	Cyfluthrin_CONF108_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454877
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_CONF108_gas
Cl	-2.537490	6.077689	0.037734
Cl	-4.613481	5.731687	-1.932919
F	2.661740	-2.900869	3.257772
O	0.348607	0.618203	-1.366586
O	0.581717	2.175032	0.221913
O	1.026725	-3.821605	1.286903
N	2.405072	-0.929563	-3.438530
C	-2.525594	1.596663	0.477659
C	-2.255041	2.945699	-0.122216
C	-1.580871	1.721073	-0.703334
C	-3.835930	0.896810	0.205182
C	-1.986359	1.315213	1.859486
C	-3.245273	3.666483	-0.932520
C	-0.122187	1.567167	-0.536138
C	-3.432925	4.981008	-0.933883
C	1.729916	0.304432	-1.236228
C	1.996181	-0.560579	-0.030002
C	2.094238	-0.384247	-2.476729
C	1.423659	-1.825146	0.054507
C	2.781108	-0.089342	1.010500
C	1.636945	-2.615139	1.168659
C	3.014042	-0.879517	2.125667
C	2.443957	-2.133158	2.194869
C	1.699788	-4.956755	0.925725
C	2.954044	-4.951870	0.333608
C	1.035917	-6.153324	1.165453
C	3.541298	-6.161524	-0.014974
C	1.635023	-7.348540	0.810155
C	2.891649	-7.361306	0.219052
H	-1.595973	3.573473	0.466421
H	-1.966769	1.338939	-1.641899
H	-3.734369	-0.174417	0.383801
H	-4.615023	1.272768	0.869973
H	-4.186280	1.020623	-0.818757
H	-1.762314	0.253442	1.978100
H	-1.083907	1.876172	2.089674
H	-2.738452	1.578460	2.604691
H	-3.877270	3.093310	-1.599472
H	2.328423	1.218964	-1.171804
H	0.803232	-2.212494	-0.745215
H	3.207111	0.903623	0.963379
H	3.625344	-0.523850	2.943836
H	3.476398	-4.026541	0.129877
H	0.057433	-6.137449	1.626924
H	4.518685	-6.155369	-0.478869
H	1.114380	-8.278255	0.997880
H	3.356300	-8.297678	-0.057678

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	1.717135
Cl2	C15	1.719100
F3	C23	1.329125
O4	C14	1.346040
O4	C16	1.422484
O5	C14	1.199842
O6	C21	1.357170
O6	C24	1.368221
N7	C18	1.148498
C8	C9	1.500982
C8	C10	1.517473
C8	C11	1.510304
C8	C12	1.509780
C9	H30	1.083958
C9	C13	1.468564
C9	C10	1.513906
C10	C14	1.476279
C10	H31	1.084365
C11	H33	1.090998
C11	H32	1.090755
C11	H34	1.089278
C12	H37	1.090996
C12	H35	1.091615
C12	H36	1.087236
C13	C15	1.327852
C13	H38	1.082946
C16	C18	1.464873
C16	C17	1.508019
C16	H39	1.094865
C17	C19	1.390702
C17	C20	1.385936
C19	C21	1.382358
C19	H40	1.083754
C20	C22	1.386446
C20	H41	1.081517
C21	C23	1.391647
C22	H42	1.081476
C22	C23	1.378913
C24	C25	1.387006
C24	C26	1.389234
C25	H43	1.081940
C25	C27	1.389115
C26	C28	1.383368
C26	H44	1.081960
C27	H45	1.081907
C27	C29	1.384301
C28	H46	1.081980
C28	C29	1.388767
C29	H47	1.081329

Total SCF energy

	Value	Units
Total Energy	-2149.91396036	Eh
Nuclear Repulsion	2860.24046013	Eh
Electronic Energy	-5010.15442049	Eh
One Electron Energy	-8633.54755454	Eh
Two Electron Energy	3623.39313405	Eh
Potential Energy	-4293.43589048	Eh
Kinetic Energy	2143.52193012	Eh
Virial Ratio	2.00298202
Dispersion correction	-0.023702252	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.23581	-4.66533	-0.42953
y	-31.54663	31.33086	-0.21578
z	6.77696	-5.94017	0.83679
μ [Debye]			2.45290

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91396036	Eh
Final Single Point Energy	-2149.93766261
Nuclear Repulsion	2860.24046013	Eh
Dispersion correction	-0.023702252	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License