Cyphenothrin_RS_CONF42_gas

Title:	Cyphenothrin_RS_CONF42_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458960
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C24H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Cyphenothrin_RS_CONF42_gas
O	-2.277704	3.423651	-0.040398
O	-1.793872	-1.883421	-0.240867
O	-2.596145	-0.506285	1.327975
O	3.367954	-1.132245	-0.657746
N	-0.635222	-4.978995	-0.155045
C	-3.317966	1.372147	-0.927444
C	-4.510881	0.481726	-0.918827
C	-3.124507	-0.138204	-0.980477
C	-2.888191	2.180992	0.257194
C	-1.482636	2.428846	0.586346
C	-5.377356	0.342251	0.309142
C	-5.300812	0.382870	-2.203914
C	-2.512407	-0.820424	0.170478
C	-1.104130	2.707117	2.016981
C	-0.369475	1.855426	-0.251052
C	-1.040849	-2.564488	0.757088
C	0.256124	-1.847047	1.042547
C	-0.816708	-3.912952	0.231461
C	1.244228	-1.795903	0.067456
C	0.429168	-1.183498	2.248476
C	2.414057	-1.092776	0.308989
C	1.603332	-0.481915	2.479026
C	2.599259	-0.430658	1.518935
C	4.142853	-0.032856	-0.901456
C	3.602283	1.244577	-0.980957
C	5.494759	-0.243026	-1.127526
C	4.430508	2.314218	-1.283255
C	6.309660	0.834940	-1.438520
C	5.784616	2.116647	-1.512320
H	-3.106217	1.865536	-1.870959
H	-2.836991	-0.551317	-1.939946
H	-3.600445	2.221369	1.080071
H	-6.124311	1.138248	0.319203
H	-5.912609	-0.608316	0.284470
H	-4.830211	0.384590	1.246391
H	-4.668007	0.494286	-3.085049
H	-6.060948	1.164787	-2.243678
H	-5.807708	-0.580399	-2.278027
H	-1.934965	3.135285	2.576811
H	-0.267485	3.406231	2.069171
H	-0.801929	1.782947	2.510010
H	-0.681400	1.622502	-1.267724
H	0.021605	0.944453	0.204097
H	0.453692	2.571183	-0.311705
H	-1.621240	-2.659706	1.680225
H	1.123188	-2.309297	-0.879002
H	-0.349643	-1.205090	2.998723
H	1.747332	0.030534	3.420744
H	3.514839	0.112523	1.713054
H	2.543968	1.404148	-0.817095
H	5.896909	-1.245685	-1.066592
H	4.008709	3.308712	-1.347333
H	7.363643	0.668980	-1.618141
H	6.424430	2.955080	-1.751254

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C9	1.416142
O1	C10	1.419358
O2	C13	1.347390
O2	C16	1.423661
O3	C13	1.202287
O4	C21	1.358696
O4	C24	1.366938
N5	C18	1.148378
C6	C7	1.488613
C6	C9	1.497432
C6	H30	1.085583
C6	C8	1.523614
C7	C8	1.519917
C7	C12	1.511692
C7	C11	1.509351
C8	H31	1.083471
C8	C13	1.471322
C9	C10	1.464704
C9	H32	1.089065
C10	C14	1.505795
C10	C15	1.506378
C11	H35	1.086092
C11	H34	1.091184
C11	H33	1.091629
C12	H38	1.091019
C12	H37	1.091230
C12	H36	1.090529
C14	H41	1.090180
C14	H39	1.089506
C14	H40	1.091540
C15	H43	1.090860
C15	H44	1.092516
C15	H42	1.088656
C16	C18	1.464540
C16	H45	1.094579
C16	C17	1.509420
C17	C20	1.387266
C17	C19	1.389161
C19	C21	1.386083
C19	H46	1.083516
C20	C22	1.387095
C20	H47	1.081611
C21	C23	1.391643
C22	H48	1.081745
C22	C23	1.384295
C23	H49	1.082134
C24	C26	1.386697
C24	C25	1.389378
C25	H50	1.082748
C25	C27	1.386172
C26	H51	1.082018
C26	C28	1.386648
C27	H52	1.082145
C27	C29	1.387485
C28	H53	1.081983
C28	C29	1.387044
C29	H54	1.081398

Total SCF energy

	Value	Units
Total Energy	-1285.30216595	Eh
Nuclear Repulsion	2754.55995566	Eh
Electronic Energy	-4039.86212162	Eh
One Electron Energy	-7222.48248606	Eh
Two Electron Energy	3182.62036444	Eh
Potential Energy	-2565.04283244	Eh
Kinetic Energy	1279.74066649	Eh
Virial Ratio	2.00434580
Dispersion correction	-0.031471265	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.61929	14.71231	0.09302
y	19.17023	-18.05659	1.11365
z	-0.18269	0.47966	0.29697
μ [Debye]			2.93911

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1285.30216595	Eh
Final Single Point Energy	-1285.33363722
Nuclear Repulsion	2754.55995566	Eh
Dispersion correction	-0.031471265	Eh

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