Prallethrin_RS_CONF35_gas

Title:	Prallethrin_RS_CONF35_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462583
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H24O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Prallethrin_RS_CONF35_gas
O	-0.096192	-0.711926	1.154842
O	-1.347078	1.145317	1.099134
O	4.100345	-1.351962	2.945599
C	-3.634863	-0.671466	0.054194
C	-2.822764	-0.398976	-1.172741
C	-2.140981	-0.895339	0.109859
C	-4.304100	0.444882	0.817775
C	-4.461138	-1.937862	0.041036
C	-2.594391	0.952930	-1.710558
C	-1.200075	-0.019619	0.835489
C	-2.373555	1.263517	-2.991507
C	0.975782	-0.035924	1.808860
C	-2.184491	2.693523	-3.403921
C	-2.294017	0.283910	-4.122928
C	1.703993	-0.993597	2.743076
C	2.020491	0.406546	0.810497
C	3.239307	-0.032156	1.148350
C	3.166852	-0.864950	2.361686
C	1.654017	1.252627	-0.353274
C	4.544945	0.233844	0.459786
C	4.595675	-0.304994	-0.892920
C	4.630288	-0.743324	-2.009267
H	-2.876487	-1.179646	-1.922807
H	-1.821162	-1.930239	0.077009
H	-5.272894	0.661458	0.364615
H	-4.484470	0.138157	1.849428
H	-3.733535	1.366592	0.849915
H	-4.631256	-2.304304	1.054944
H	-5.435295	-1.753025	-0.414901
H	-3.979452	-2.737640	-0.523233
H	-2.617080	1.770371	-1.001109
H	0.587071	0.835293	2.342871
H	1.381785	-2.023433	2.576565
H	1.553506	-0.773341	3.799979
H	-2.252762	3.377203	-2.559023
H	-1.210306	2.840303	-3.877254
H	-2.935282	2.992832	-4.139868
H	-1.346955	0.392705	-4.656980
H	-2.376254	-0.756352	-3.816657
H	-3.083639	0.475670	-4.853971
H	2.527621	1.583272	-0.910587
H	1.082836	2.125278	-0.033940
H	1.015617	0.699720	-1.045985
H	4.741430	1.309588	0.426160
H	5.349826	-0.205019	1.054711
H	4.663154	-1.144792	-2.992973

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	C12	1.426130
O1	C10	1.341579
O2	C10	1.203410
O3	C18	1.203970
C4	C8	1.512171
C4	C6	1.511589
C4	C5	1.496371
C4	C7	1.509028
C5	H23	1.083942
C5	C6	1.535014
C5	C9	1.472770
C6	H24	1.083689
C6	C10	1.476052
C7	H27	1.084494
C7	H25	1.091247
C7	H26	1.091293
C8	H28	1.091435
C8	H29	1.091341
C8	H30	1.090901
C9	H31	1.082609
C9	C11	1.336437
C11	C14	1.498689
C11	C13	1.500249
C12	C15	1.523216
C12	C16	1.511266
C12	H32	1.093290
C13	H35	1.089005
C13	H37	1.093111
C13	H36	1.092989
C14	H38	1.092691
C14	H40	1.093023
C14	H39	1.087525
C15	C18	1.517223
C15	H34	1.090047
C15	H33	1.091836
C16	C17	1.338700
C16	C19	1.484762
C17	C20	1.499856
C17	C18	1.473425
C19	H42	1.090753
C19	H41	1.087708
C19	H43	1.092295
C20	H44	1.094058
C20	C21	1.456960
C20	H45	1.092872
C21	C22	1.199817
C22	H46	1.062984

Total SCF energy

	Value	Units
Total Energy	-964.14789774	Eh
Nuclear Repulsion	1779.53504339	Eh
Electronic Energy	-2743.68294113	Eh
One Electron Energy	-4843.69280458	Eh
Two Electron Energy	2100.00986345	Eh
Potential Energy	-1923.96958824	Eh
Kinetic Energy	959.82169050	Eh
Virial Ratio	2.00450730
Dispersion correction	-0.021773431	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.51382	22.29772	-1.21610
y	5.48703	-5.27782	0.20921
z	-17.06868	16.08072	-0.98796
μ [Debye]			4.01792

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.14789774	Eh
Final Single Point Energy	-964.16967117
Nuclear Repulsion	1779.53504339	Eh
Dispersion correction	-0.021773431	Eh

Report data

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