Prallethrin_RR_CONF68_water

Title:	Prallethrin_RR_CONF68_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409807
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_RR_CONF68_water
O	0.536989	0.065472	0.269081
O	-0.756171	-1.137339	1.636268
O	4.556978	-2.213883	0.221366
C	-2.706569	-1.040679	-0.828973
C	-3.153250	-0.045768	0.196045
C	-1.713559	-0.032778	-0.263393
C	-2.639747	-2.496996	-0.443160
C	-3.097121	-0.825663	-2.270357
C	-4.030528	1.100834	-0.145730
C	-0.637801	-0.439063	0.654763
C	-5.337383	1.171872	0.122981
C	1.688096	-0.249465	1.056381
C	-6.144257	2.375370	-0.257986
C	-6.109049	0.083093	0.802771
C	2.264452	-1.631755	0.774014
C	2.773810	0.718224	0.672164
C	3.909407	0.083211	0.348139
C	3.707910	-1.366775	0.415586
C	2.530692	2.178095	0.715845
C	5.221592	0.704002	-0.026915
C	5.172630	1.357515	-1.329036
C	5.119886	1.900904	-2.399809
H	-3.301718	-0.470514	1.184433
H	-1.439000	0.759755	-0.950760
H	-1.838717	-3.011727	-0.977292
H	-3.578217	-2.984583	-0.713706
H	-2.492123	-2.653198	0.622473
H	-2.423445	-1.369271	-2.934977
H	-3.072850	0.224130	-2.560099
H	-4.108445	-1.195982	-2.449358
H	-3.564958	1.935660	-0.661685
H	1.453562	-0.117916	2.116462
H	1.768847	-2.110391	-0.073937
H	2.192218	-2.311810	1.622352
H	-6.613560	2.828010	0.619077
H	-5.539217	3.137829	-0.747886
H	-6.957187	2.101526	-0.935176
H	-6.588593	0.455562	1.711208
H	-6.914700	-0.271868	0.155105
H	-5.500642	-0.778119	1.073035
H	1.987145	2.449706	1.622000
H	1.912158	2.489214	-0.128958
H	3.454489	2.752225	0.678430
H	5.518371	1.436620	0.728030
H	6.002608	-0.059066	-0.036018
H	5.078537	2.385300	-3.348975

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	1.335454
O1	C12	1.429711
O2	C10	1.210352
O3	C18	1.215002
C4	C5	1.496674
C4	C8	1.508758
C4	C7	1.508037
C4	C6	1.523750
C5	C9	1.483618
C5	C6	1.511278
C5	H23	1.085985
C6	H24	1.084419
C6	C10	1.471507
C7	H26	1.091633
C7	H27	1.087090
C7	H25	1.091739
C8	H30	1.091766
C8	H28	1.091361
C8	H29	1.089314
C9	C11	1.336085
C9	H31	1.086232
C11	C13	1.498195
C11	C14	1.497672
C12	C15	1.524022
C12	H32	1.093656
C12	C16	1.504267
C13	H35	1.092871
C13	H36	1.089688
C13	H37	1.092901
C14	H38	1.092682
C14	H39	1.092951
C14	H40	1.088526
C15	H34	1.089665
C15	C18	1.510714
C15	H33	1.092583
C16	C17	1.340826
C16	C19	1.480621
C17	C20	1.499292
C17	C18	1.465472
C19	H43	1.088313
C19	H41	1.091024
C19	H42	1.092278
C20	C21	1.457736
C20	H44	1.093046
C20	H45	1.091944
C21	C22	1.201919
C22	H46	1.066426

Solvation input


CPCM Dielectric	-0.03919338Eh
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	-964.16412139	Eh
Nuclear Repulsion	1734.66321325	Eh
Electronic Energy	-2698.82733464	Eh
One Electron Energy	-4754.10010448	Eh
Two Electron Energy	2055.27276984	Eh
Potential Energy	-1923.93861048	Eh
Kinetic Energy	959.77448909	Eh
Virial Ratio	2.00457361
Dispersion correction	-0.021138511	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.09050	30.37285	-1.71765
y	5.55044	-3.51141	2.03902
z	-4.31639	4.13544	-0.18095
μ [Debye]			6.79222

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.16412139	Eh
Final Single Point Energy	-964.1852599
CPCM Dielectric	-0.03919338	Eh
Nuclear Repulsion	1734.66321325	Eh
Dispersion correction	-0.021138511	Eh

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