Cyfluthrin_CONF30_gas

Title:	Cyfluthrin_CONF30_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454956
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_CONF30_gas
Cl	-5.223858	1.190002	0.391483
Cl	-5.729632	3.879635	-0.517870
F	4.070257	-2.999379	-1.891245
O	1.249820	2.094173	0.216144
O	-0.117181	0.449455	0.874150
O	2.993675	-3.362317	0.515769
N	4.137950	3.342208	1.211421
C	-1.472676	1.244433	-1.865671
C	-2.320142	1.658313	-0.697316
C	-0.863626	2.054692	-0.735906
C	-1.615649	1.955786	-3.189616
C	-1.149469	-0.222603	-2.015009
C	-3.348059	2.702495	-0.805616
C	0.081964	1.427887	0.208378
C	-4.596930	2.596603	-0.368004
C	2.315187	1.489502	0.944802
C	2.857038	0.287348	0.211906
C	3.328702	2.536452	1.090400
C	2.679108	-0.980817	0.743525
C	3.470608	0.444253	-1.024771
C	3.094365	-2.100755	0.037987
C	3.894509	-0.666686	-1.732667
C	3.690321	-1.926257	-1.204684
C	1.820374	-3.819653	1.048161
C	1.928833	-4.881109	1.935963
C	0.575858	-3.306850	0.709083
C	0.783605	-5.433454	2.483628
C	-0.561062	-3.865170	1.274981
C	-0.467288	-4.927199	2.159833
H	-2.546918	0.857622	-0.002529
H	-0.635502	3.085678	-0.983058
H	-1.765183	3.029729	-3.086518
H	-0.719210	1.809598	-3.793681
H	-2.463266	1.556365	-3.748267
H	-0.176409	-0.361406	-2.490105
H	-1.140866	-0.753218	-1.066003
H	-1.898144	-0.697701	-2.650313
H	-3.079136	3.642477	-1.271637
H	1.983475	1.200771	1.947332
H	2.192991	-1.106469	1.702585
H	3.624640	1.431718	-1.440591
H	4.375126	-0.564514	-2.696036
H	2.907465	-5.269564	2.184896
H	0.479957	-2.480703	0.017372
H	0.872339	-6.262853	3.172486
H	-1.529620	-3.460025	1.014308
H	-1.359871	-5.357100	2.592880

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	1.717086
Cl2	C15	1.718035
F3	C23	1.329401
O4	C14	1.344576
O4	C16	1.425334
O5	C14	1.200100
O6	C21	1.352757
O6	C24	1.367199
N7	C18	1.148378
C8	C11	1.509733
C8	C10	1.517837
C8	C9	1.501515
C8	C12	1.509622
C9	C13	1.469237
C9	C10	1.509982
C9	H30	1.084095
C10	C14	1.476041
C10	H31	1.084462
C11	H32	1.089194
C11	H33	1.090811
C11	H34	1.090909
C12	H35	1.091709
C12	H36	1.087308
C12	H37	1.090799
C13	C15	1.327553
C13	H38	1.083080
C16	H39	1.094744
C16	C18	1.464417
C16	C17	1.508613
C17	C20	1.389409
C17	C19	1.386550
C19	H40	1.082541
C19	C21	1.387257
C20	H41	1.082460
C20	C22	1.383833
C21	C23	1.389188
C22	H42	1.081440
C22	C23	1.380934
C24	C26	1.388078
C24	C25	1.388036
C25	H43	1.081936
C25	C27	1.384402
C26	H44	1.081749
C26	C28	1.387281
C27	H45	1.081805
C27	C29	1.387757
C28	C29	1.385519
C28	H46	1.081757
C29	H47	1.081226

Total SCF energy

	Value	Units
Total Energy	-2149.91288342	Eh
Nuclear Repulsion	2948.12421438	Eh
Electronic Energy	-5098.03709779	Eh
One Electron Energy	-8809.06170746	Eh
Two Electron Energy	3711.02460967	Eh
Potential Energy	-4293.45226934	Eh
Kinetic Energy	2143.53938592	Eh
Virial Ratio	2.00297335
Dispersion correction	-0.025566756	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.75068	-11.50481	-0.75412
y	-12.55900	12.18356	-0.37543
z	-7.43937	6.63735	-0.80202
μ [Debye]			2.95646

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91288342	Eh
Final Single Point Energy	-2149.93845017
Nuclear Repulsion	2948.12421438	Eh
Dispersion correction	-0.025566756	Eh

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