Prallethrin_RS_CONF46_water

Title:	Prallethrin_RS_CONF46_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409693
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_CONF46_water
O	-0.138998	-0.737719	1.138652
O	-1.358828	1.140233	1.118878
O	4.077493	-1.507655	2.804680
C	-3.684094	-0.606043	0.054580
C	-2.873733	-0.322271	-1.167379
C	-2.193914	-0.867642	0.103769
C	-4.328753	0.500958	0.852002
C	-4.532268	-1.856840	0.022582
C	-2.616714	1.036905	-1.679080
C	-1.233809	-0.028574	0.832981
C	-2.180205	1.309379	-2.913868
C	0.948895	-0.093482	1.807279
C	-2.006870	2.725384	-3.371808
C	-1.861576	0.254731	-3.937543
C	1.688741	-1.098395	2.679390
C	1.976325	0.394765	0.814549
C	3.199732	-0.072118	1.106391
C	3.133654	-0.963664	2.266841
C	1.609975	1.305973	-0.295349
C	4.482955	0.232253	0.392109
C	4.535495	-0.375837	-0.932015
C	4.553920	-0.859701	-2.032303
H	-2.934890	-1.085508	-1.935585
H	-1.903197	-1.909372	0.040434
H	-4.422232	0.208827	1.899335
H	-3.802577	1.449400	0.820972
H	-5.336964	0.674376	0.471873
H	-4.723907	-2.222920	1.033004
H	-5.496625	-1.650239	-0.445178
H	-4.054998	-2.660455	-0.539166
H	-2.829787	1.874169	-1.024995
H	0.580042	0.747684	2.398068
H	1.355323	-2.120219	2.484807
H	1.567833	-0.912163	3.746489
H	-0.972063	2.916438	-3.666996
H	-2.620269	2.929487	-4.253565
H	-2.277278	3.444476	-2.598837
H	-2.764921	-0.080042	-4.454259
H	-1.189509	0.644376	-4.702749
H	-1.389413	-0.627521	-3.505950
H	1.080138	2.180936	0.083867
H	0.937902	0.809776	-1.000272
H	2.480678	1.645874	-0.852254
H	4.612829	1.313341	0.295757
H	5.328493	-0.123973	0.984792
H	4.570883	-1.301656	-3.003197

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	1.339751
O1	C12	1.430250
O2	C10	1.209742
O3	C18	1.214919
C4	C6	1.513767
C4	C8	1.511594
C4	C5	1.493451
C4	C7	1.508946
C5	H23	1.084625
C5	C6	1.541233
C5	C9	1.474875
C6	C10	1.468873
C6	H24	1.083388
C7	H25	1.091323
C7	H26	1.085065
C7	H27	1.091358
C8	H29	1.091544
C8	H28	1.091647
C8	H30	1.090479
C9	H31	1.083623
C9	C11	1.337716
C11	C13	1.498274
C11	C14	1.503901
C12	C15	1.522432
C12	H32	1.092083
C12	C16	1.509805
C13	H37	1.089816
C13	H36	1.093349
C13	H35	1.092915
C14	H38	1.093207
C14	H40	1.089761
C14	H39	1.090430
C15	C18	1.508682
C15	H34	1.089955
C15	H33	1.092316
C16	C17	1.341595
C16	C19	1.482021
C17	C20	1.499834
C17	C18	1.464877
C19	H41	1.090914
C19	H42	1.093074
C19	H43	1.088026
C20	H44	1.093116
C20	C21	1.458025
C20	H45	1.092293
C21	C22	1.202122
C22	H46	1.066887

Solvation input


CPCM Dielectric	-0.03763282Eh
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	-964.15975713	Eh
Nuclear Repulsion	1786.75627946	Eh
Electronic Energy	-2750.91603659	Eh
One Electron Energy	-4858.47463542	Eh
Two Electron Energy	2107.55859883	Eh
Potential Energy	-1923.92066551	Eh
Kinetic Energy	959.76090838	Eh
Virial Ratio	2.00458328
Dispersion correction	-0.022121653	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.69036	20.99237	-1.69799
y	6.05606	-5.71093	0.34514
z	-16.42556	15.03522	-1.39035
μ [Debye]			5.64677

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.15975713	Eh
Final Single Point Energy	-964.18187879
CPCM Dielectric	-0.03763282	Eh
Nuclear Repulsion	1786.75627946	Eh
Dispersion correction	-0.022121653	Eh

Report data

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