Prallethrin_RS_CONF76_water

Title:	Prallethrin_RS_CONF76_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462689
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_CONF76_water
O	-0.583016	-0.556717	1.730802
O	-0.158206	0.356816	-0.264465
O	3.701491	-1.774669	0.154083
C	-3.197575	1.085023	-0.270048
C	-3.093498	-0.251954	-0.912244
C	-2.421399	-0.010441	0.442757
C	-2.496393	2.281276	-0.863060
C	-4.514069	1.441127	0.379142
C	-2.325762	-0.476114	-2.162401
C	-0.958365	-0.026674	0.556483
C	-1.723011	-1.618762	-2.499702
C	0.804058	-0.765006	1.989824
C	-1.017080	-1.771233	-3.811315
C	-1.686191	-2.823325	-1.612369
C	1.481037	-1.831951	1.134184
C	1.665739	0.461529	1.841062
C	2.808736	0.179293	1.197342
C	2.798671	-1.208387	0.741432
C	1.262292	1.769888	2.406928
C	3.928709	1.129869	0.902062
C	3.533319	2.114624	-0.098417
C	3.174394	2.920020	-0.916134
H	-3.972912	-0.881756	-0.804994
H	-2.930228	-0.453317	1.290477
H	-2.249119	3.003903	-0.083385
H	-1.581249	2.043789	-1.397722
H	-3.165872	2.778397	-1.567737
H	-5.005978	0.567511	0.808203
H	-4.373763	2.172028	1.177525
H	-5.193390	1.877460	-0.355611
H	-2.290170	0.350905	-2.865816
H	0.815451	-1.060152	3.041348
H	0.912826	-2.082075	0.234950
H	1.642063	-2.764796	1.675662
H	-1.435866	-2.599328	-4.388882
H	-1.080058	-0.869798	-4.420381
H	0.039819	-2.005447	-3.660043
H	-2.200912	-3.665436	-2.082444
H	-0.654901	-3.147955	-1.449488
H	-2.142548	-2.655885	-0.638266
H	2.126649	2.362446	2.705925
H	0.606289	1.650159	3.268579
H	0.715466	2.351135	1.659930
H	4.238901	1.649322	1.812687
H	4.803876	0.581275	0.547572
H	2.867960	3.637429	-1.643749

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	1.426342
O1	C10	1.341960
O2	C10	1.208832
O3	C18	1.216856
C4	C6	1.520060
C4	C8	1.510435
C4	C7	1.508092
C4	C5	1.486861
C5	H23	1.086978
C5	C9	1.484102
C5	C6	1.531690
C6	C10	1.467537
C6	H24	1.083363
C7	H26	1.086164
C7	H27	1.091742
C7	H25	1.091434
C8	H29	1.091475
C8	H28	1.090538
C8	H30	1.091662
C9	C11	1.335187
C9	H31	1.086287
C11	C13	1.497302
C11	C14	1.496559
C12	C16	1.506324
C12	C15	1.526038
C12	H32	1.092220
C13	H35	1.093026
C13	H36	1.089731
C13	H37	1.093058
C14	H39	1.093377
C14	H38	1.093188
C14	H40	1.088657
C15	H34	1.090563
C15	H33	1.092725
C15	C18	1.509717
C16	C19	1.481478
C16	C17	1.341818
C17	C18	1.460689
C17	C20	1.498374
C19	H43	1.093102
C19	H41	1.089788
C19	H42	1.089549
C20	C21	1.458435
C20	H45	1.092033
C20	H44	1.093292
C21	C22	1.202560
C22	H46	1.066771

Solvation input


CPCM Dielectric	-0.04428614Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-964.15729235	Eh
Nuclear Repulsion	1857.26194291	Eh
Electronic Energy	-2821.41923526	Eh
One Electron Energy	-5000.55318263	Eh
Two Electron Energy	2179.13394738	Eh
Potential Energy	-1923.93907468	Eh
Kinetic Energy	959.78178233	Eh
Virial Ratio	2.00455886
Dispersion correction	-0.024519895	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.55520	16.24220	-2.31300
y	2.44837	-1.94129	0.50708
z	-6.67517	8.61150	1.93633
μ [Debye]			7.77495

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.15729235	Eh
Final Single Point Energy	-964.18181224
CPCM Dielectric	-0.04428614	Eh
Nuclear Repulsion	1857.26194291	Eh
Dispersion correction	-0.024519895	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License