Prallethrin_RS_CONF55_water

Title:	Prallethrin_RS_CONF55_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416504
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_CONF55_water
O	0.198605	-0.621977	0.836136
O	-1.273573	1.065153	0.863947
O	4.179335	-1.114654	3.098574
C	-3.272367	-1.132753	-0.123706
C	-2.742967	-0.537659	-1.389751
C	-1.770625	-0.981058	-0.299176
C	-4.038075	-0.278621	0.854808
C	-3.775210	-2.554667	-0.187514
C	-2.952723	0.873916	-1.776836
C	-0.967415	-0.050006	0.508862
C	-3.564558	1.268116	-2.899418
C	1.135806	0.080462	1.654615
C	-3.714523	2.723593	-3.224427
C	-4.141017	0.339907	-3.926015
C	1.808537	-0.878269	2.627338
C	2.256881	0.632237	0.809856
C	3.455167	0.257084	1.281729
C	3.284303	-0.638827	2.428141
C	1.972102	1.489301	-0.363245
C	4.807417	0.633671	0.756289
C	5.200205	-0.200553	-0.373287
C	5.507828	-0.891082	-1.307884
H	-2.722157	-1.228947	-2.225160
H	-1.248942	-1.904024	-0.521431
H	-5.104527	-0.355096	0.634716
H	-3.890683	-0.631390	1.877098
H	-3.779205	0.775940	0.823064
H	-3.690494	-3.044310	0.784548
H	-4.826871	-2.574523	-0.479620
H	-3.217844	-3.149953	-0.911475
H	-2.590012	1.644350	-1.107504
H	0.638721	0.897365	2.181880
H	1.581573	-1.918131	2.380970
H	1.517236	-0.716546	3.665118
H	-3.244024	3.365684	-2.480219
H	-3.272187	2.953616	-4.197401
H	-4.769281	3.001977	-3.294383
H	-3.529694	0.332884	-4.832659
H	-4.238379	-0.688117	-3.583071
H	-5.133992	0.679214	-4.228745
H	1.286367	2.295575	-0.097658
H	1.485275	0.906593	-1.149058
H	2.874792	1.925831	-0.785783
H	4.820670	1.682683	0.451793
H	5.551636	0.535433	1.550376
H	5.769709	-1.497394	-2.145707

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	1.428872
O1	C10	1.339351
O2	C10	1.209710
O3	C18	1.215308
C4	C7	1.507760
C4	C6	1.519549
C4	C8	1.509557
C4	C5	1.495751
C5	C6	1.526894
C5	H23	1.084537
C5	C9	1.478640
C6	C10	1.471370
C6	H24	1.083244
C7	H27	1.086333
C7	H25	1.091608
C7	H26	1.091443
C8	H28	1.091710
C8	H30	1.090478
C8	H29	1.091655
C9	H31	1.083113
C9	C11	1.337881
C11	C13	1.498844
C11	C14	1.499259
C12	H32	1.091986
C12	C16	1.508271
C12	C15	1.522472
C13	H35	1.089723
C13	H36	1.093275
C13	H37	1.093118
C14	H38	1.093512
C14	H40	1.092142
C14	H39	1.088082
C15	C18	1.508276
C15	H34	1.089953
C15	H33	1.092485
C16	C17	1.341377
C16	C19	1.480481
C17	C20	1.498828
C17	C18	1.464961
C19	H43	1.088093
C19	H41	1.091259
C19	H42	1.092727
C20	H45	1.092743
C20	H44	1.092392
C20	C21	1.458134
C21	C22	1.202054
C22	H46	1.066838

Solvation input


CPCM Dielectric	-0.03848365Eh
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	-964.16026073	Eh
Nuclear Repulsion	1752.37202766	Eh
Electronic Energy	-2716.53228839	Eh
One Electron Energy	-4789.62094625	Eh
Two Electron Energy	2073.08865786	Eh
Potential Energy	-1923.92551041	Eh
Kinetic Energy	959.76524968	Eh
Virial Ratio	2.00457926
Dispersion correction	-0.021238553	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.96429	26.22167	-1.74262
y	3.49369	-3.26298	0.23071
z	-16.48751	14.89518	-1.59232
μ [Debye]			6.02864

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.16026073	Eh
Final Single Point Energy	-964.18149928
CPCM Dielectric	-0.03848365	Eh
Nuclear Repulsion	1752.37202766	Eh
Dispersion correction	-0.021238553	Eh

Report data

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