Cyfluthrin_CONF11_gas

Title:	Cyfluthrin_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454879
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_CONF11_gas
Cl	-3.500408	4.357320	1.824090
Cl	-5.674876	3.836688	0.001218
F	4.267977	-2.043569	2.591918
O	0.779588	0.789697	-1.719156
O	0.866524	2.253519	-0.029377
O	2.349709	-3.158303	1.191747
N	2.866449	-0.308588	-4.041453
C	-1.740143	0.549724	0.649778
C	-2.061098	1.990958	0.359790
C	-1.211835	1.210942	-0.609573
C	-2.793951	-0.512922	0.449926
C	-0.812567	0.253152	1.802662
C	-3.409443	2.418814	-0.038915
C	0.229490	1.513263	-0.723437
C	-4.094811	3.406746	0.523207
C	2.199003	0.787667	-1.764971
C	2.789116	0.018741	-0.606542
C	2.552723	0.169409	-3.045202
C	2.276108	-1.238399	-0.294379
C	3.803664	0.570085	0.151333
C	2.778659	-1.942565	0.786392
C	4.319313	-0.134479	1.231501
C	3.802581	-1.369272	1.542720
C	1.328690	-3.765560	0.505305
C	0.044033	-3.696506	1.019326
C	1.595177	-4.466885	-0.660321
C	-0.988430	-4.343124	0.355642
C	0.554682	-5.106526	-1.317056
C	-0.736896	-5.045511	-0.813652
H	-1.511273	2.702407	0.965728
H	-1.675887	0.876625	-1.531490
H	-2.321475	-1.488068	0.318878
H	-3.449545	-0.570071	1.320226
H	-3.420071	-0.337186	-0.423764
H	-0.096437	1.048793	1.995008
H	-1.396223	0.108511	2.713073
H	-0.249382	-0.663872	1.618851
H	-3.897143	1.895054	-0.851496
H	2.591850	1.810025	-1.765188
H	1.479992	-1.663477	-0.892946
H	4.187877	1.554704	-0.078243
H	5.108299	0.281094	1.843322
H	-0.137760	-3.156946	1.939840
H	2.605942	-4.515235	-1.044541
H	-1.991412	-4.300844	0.759475
H	0.757355	-5.657112	-2.225797
H	-1.543337	-5.550425	-1.327844

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	1.717324
Cl2	C15	1.718700
F3	C23	1.331197
O4	C16	1.420156
O4	C14	1.348188
O5	C14	1.198128
O6	C21	1.351418
O6	C24	1.372022
N7	C18	1.148661
C8	C12	1.509137
C8	C9	1.504746
C8	C10	1.517328
C8	C11	1.509857
C9	H30	1.084264
C9	C13	1.469714
C9	C10	1.506432
C10	H31	1.084916
C10	C14	1.477085
C11	H33	1.091097
C11	H34	1.089148
C11	H32	1.091475
C12	H35	1.087605
C12	H36	1.091065
C12	H37	1.091740
C13	H38	1.082804
C13	C15	1.327298
C16	C17	1.510443
C16	H39	1.095237
C16	C18	1.465043
C17	C20	1.381182
C17	C19	1.393206
C19	C21	1.384367
C19	H40	1.082947
C20	H41	1.081573
C20	C22	1.388909
C21	C23	1.396106
C22	H42	1.081446
C22	C23	1.374257
C24	C25	1.385399
C24	C26	1.386202
C25	H43	1.082368
C25	C27	1.387289
C26	H44	1.082409
C26	C28	1.386748
C27	C29	1.387035
C27	H45	1.082054
C28	H46	1.081680
C28	C29	1.387556
C29	H47	1.081517

Total SCF energy

	Value	Units
Total Energy	-2149.91181357	Eh
Nuclear Repulsion	2989.54314779	Eh
Electronic Energy	-5139.45496136	Eh
One Electron Energy	-8891.95602507	Eh
Two Electron Energy	3752.50106371	Eh
Potential Energy	-4293.44414336	Eh
Kinetic Energy	2143.53232979	Eh
Virial Ratio	2.00297615
Dispersion correction	-0.027288885	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.39487	-5.14311	-0.74824
y	-25.72887	25.11806	-0.61081
z	-3.16129	3.58694	0.42565
μ [Debye]			2.68294

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91181357	Eh
Final Single Point Energy	-2149.93910246
Nuclear Repulsion	2989.54314779	Eh
Dispersion correction	-0.027288885	Eh

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