Prallethrin_RS_CONF41_gas

Title:	Prallethrin_RS_CONF41_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405635
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H24O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Prallethrin_RS_CONF41_gas
O	-0.136161	-0.724781	1.142441
O	-1.353528	1.155023	1.092148
O	4.073667	-1.423213	2.881520
C	-3.684762	-0.613299	0.072611
C	-2.873811	-0.358358	-1.157534
C	-2.196571	-0.873207	0.121175
C	-4.322820	0.515153	0.845606
C	-4.541406	-1.859357	0.059933
C	-2.613134	0.988960	-1.694662
C	-1.230905	-0.013497	0.832605
C	-2.227981	1.274398	-2.942075
C	0.949744	-0.067072	1.791868
C	-2.036042	2.698827	-3.371347
C	-1.956238	0.264741	-4.016675
C	1.678727	-1.044675	2.704712
C	1.988742	0.381392	0.789854
C	3.207007	-0.072239	1.110104
C	3.138986	-0.920858	2.312658
C	1.620174	1.249400	-0.357028
C	4.509035	0.195106	0.415133
C	4.544767	-0.318727	-0.947715
C	4.565608	-0.733550	-2.073195
H	-2.950707	-1.135471	-1.909480
H	-1.899558	-1.914910	0.087172
H	-3.726800	1.420307	0.885750
H	-5.286470	0.761498	0.396743
H	-4.509508	0.204645	1.874886
H	-4.081541	-2.669486	-0.507670
H	-4.716896	-2.223544	1.073619
H	-5.512272	-1.649904	-0.392217
H	-2.759998	1.821940	-1.018741
H	0.575051	0.799994	2.342596
H	1.346851	-2.069263	2.525382
H	1.539541	-0.839733	3.766216
H	-2.237428	3.401008	-2.563537
H	-1.014268	2.870976	-3.719158
H	-2.694914	2.950087	-4.206538
H	-2.030093	-0.767197	-3.682997
H	-2.648575	0.393628	-4.852106
H	-0.952468	0.402605	-4.424683
H	0.971828	0.713190	-1.053705
H	2.492412	1.582243	-0.915227
H	1.057839	2.120613	-0.019030
H	4.714291	1.269708	0.399535
H	5.315099	-0.261013	0.995314
H	4.586619	-1.113937	-3.065477

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	C10	1.341785
O1	C12	1.426018
O2	C10	1.203261
O3	C18	1.203990
C4	C8	1.512171
C4	C6	1.511497
C4	C5	1.495290
C4	C7	1.509319
C5	H23	1.084085
C5	C6	1.535845
C5	C9	1.473677
C6	C10	1.475718
C6	H24	1.083752
C7	H25	1.084507
C7	H26	1.091231
C7	H27	1.091185
C8	H29	1.091324
C8	H30	1.091280
C8	H28	1.090852
C9	H31	1.082725
C9	C11	1.336360
C11	C14	1.499339
C11	C13	1.500038
C12	H32	1.093389
C12	C16	1.511512
C12	C15	1.523289
C13	H35	1.089115
C13	H37	1.093064
C13	H36	1.092991
C14	H39	1.092652
C14	H38	1.087056
C14	H40	1.092260
C15	C18	1.517034
C15	H34	1.090030
C15	H33	1.091825
C16	C19	1.484796
C16	C17	1.338847
C17	C18	1.473403
C17	C20	1.499912
C19	H43	1.090631
C19	H41	1.092352
C19	H42	1.087736
C20	H44	1.094140
C20	C21	1.456934
C20	H45	1.092883
C21	C22	1.199674
C22	H46	1.062901

Total SCF energy

	Value	Units
Total Energy	-964.14767626	Eh
Nuclear Repulsion	1785.01140388	Eh
Electronic Energy	-2749.15908014	Eh
One Electron Energy	-4854.65705675	Eh
Two Electron Energy	2105.49797662	Eh
Potential Energy	-1923.97012142	Eh
Kinetic Energy	959.82244516	Eh
Virial Ratio	2.00450628
Dispersion correction	-0.021987212	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.79405	21.57937	-1.21468
y	5.78666	-5.55527	0.23138
z	-16.61694	15.65623	-0.96071
μ [Debye]			3.98013

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.14767626	Eh
Final Single Point Energy	-964.16966347
Nuclear Repulsion	1785.01140388	Eh
Dispersion correction	-0.021987212	Eh

Report data

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