Prallethrin_RR_CONF19_water

Title:	Prallethrin_RR_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416639
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_CONF19_water
O	0.415171	-1.011141	-0.178729
O	-0.583171	-0.471800	1.754659
O	4.927800	-1.545741	-1.051915
C	-3.119290	-1.629094	0.293760
C	-3.139925	-0.133846	0.236251
C	-1.892707	-0.884165	-0.207520
C	-3.121399	-2.292515	1.648988
C	-3.859236	-2.432039	-0.749251
C	-3.916488	0.625204	-0.761407
C	-0.656960	-0.762882	0.582257
C	-4.586172	1.764187	-0.551804
C	1.724382	-0.900018	0.385346
C	-5.337508	2.424631	-1.669024
C	-4.673601	2.486310	0.757696
C	2.662621	-1.912717	-0.255639
C	2.330218	0.446870	0.071556
C	3.544877	0.317646	-0.482973
C	3.869736	-1.100434	-0.653594
C	1.631577	1.705097	0.421528
C	4.493264	1.412324	-0.871269
C	5.167570	1.995239	0.282603
C	5.706177	2.486353	1.238492
H	-3.036897	0.337651	1.207355
H	-1.733552	-0.950612	-1.277814
H	-2.564912	-3.231473	1.628260
H	-4.148831	-2.528345	1.932366
H	-2.705048	-1.667976	2.435783
H	-4.919672	-2.497788	-0.498496
H	-3.466399	-3.449419	-0.790852
H	-3.778358	-2.010130	-1.749914
H	-3.937522	0.210183	-1.764844
H	1.679682	-1.037529	1.467747
H	2.221444	-2.351378	-1.153982
H	2.935386	-2.731410	0.409688
H	-4.952429	3.430192	-1.857585
H	-5.276579	1.860099	-2.599046
H	-6.393697	2.543640	-1.413774
H	-5.708511	2.515251	1.109090
H	-4.070041	2.048323	1.550023
H	-4.361869	3.527343	0.640761
H	0.659752	1.765077	-0.072953
H	2.204620	2.586025	0.140117
H	1.443417	1.747889	1.496190
H	5.241963	1.023307	-1.564953
H	3.960266	2.200385	-1.408411
H	6.204966	2.909420	2.081326

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	1.337982
O1	C12	1.429882
O2	C10	1.210248
O3	C18	1.215096
C4	C5	1.496496
C4	C7	1.508899
C4	C6	1.520101
C4	C8	1.510004
C5	C6	1.521665
C5	H23	1.084420
C5	C9	1.474628
C6	H24	1.084101
C6	C10	1.471573
C7	H26	1.091575
C7	H27	1.087402
C7	H25	1.091673
C8	H30	1.088979
C8	H28	1.091662
C8	H29	1.091382
C9	H31	1.086080
C9	C11	1.337794
C11	C14	1.497964
C11	C13	1.499624
C12	C16	1.509837
C12	H32	1.092016
C12	C15	1.522075
C13	H36	1.089656
C13	H37	1.093092
C13	H35	1.093158
C14	H40	1.092978
C14	H38	1.093322
C14	H39	1.088071
C15	H33	1.092740
C15	C18	1.508409
C15	H34	1.089642
C16	C19	1.481119
C16	C17	1.341491
C17	C18	1.464785
C17	C20	1.499510
C19	H43	1.091849
C19	H42	1.087936
C19	H41	1.092041
C20	C21	1.458046
C20	H45	1.092542
C20	H44	1.092283
C21	C22	1.202087
C22	H46	1.066839

Solvation input


CPCM Dielectric	-0.03891119Eh
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	-964.16425074	Eh
Nuclear Repulsion	1738.63039208	Eh
Electronic Energy	-2702.79464282	Eh
One Electron Energy	-4761.87680125	Eh
Two Electron Energy	2059.08215843	Eh
Potential Energy	-1923.92121426	Eh
Kinetic Energy	959.75696352	Eh
Virial Ratio	2.00459209
Dispersion correction	-0.020782938	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.54447	30.14778	-2.39669
y	5.72175	-4.97901	0.74274
z	-0.41220	0.01685	-0.39535
μ [Debye]			6.45642

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.16425074	Eh
Final Single Point Energy	-964.18503368
CPCM Dielectric	-0.03891119	Eh
Nuclear Repulsion	1738.63039208	Eh
Dispersion correction	-0.020782938	Eh

Report data

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