Prallethrin_RR_CONF100_water

Title:	Prallethrin_RR_CONF100_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409829
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_CONF100_water
O	0.017401	-0.573844	-0.155653
O	-0.267469	-2.523142	0.906660
O	3.728301	1.141455	-2.288228
C	-2.511741	0.242190	1.435185
C	-2.785963	0.067981	-0.028485
C	-2.103969	-1.048747	0.742518
C	-1.477012	1.256643	1.858694
C	-3.637005	0.114018	2.433861
C	-4.138333	-0.165137	-0.570896
C	-0.707556	-1.463129	0.518248
C	-4.641480	0.340870	-1.702232
C	1.395814	-0.829106	-0.434856
C	-6.038853	0.007861	-2.131800
C	-3.909642	1.254235	-2.637711
C	1.773366	-0.202185	-1.769614
C	2.289173	-0.157892	0.580698
C	3.205804	0.619795	-0.015274
C	3.013019	0.601844	-1.467371
C	2.153193	-0.434061	2.029556
C	4.319232	1.382227	0.639079
C	5.428910	0.509223	1.002819
C	6.326052	-0.230066	1.308530
H	-2.124359	0.641660	-0.666607
H	-2.729364	-1.897612	0.996813
H	-1.971459	2.202825	2.086873
H	-0.729454	1.460544	1.095590
H	-0.959933	0.933792	2.764565
H	-4.345990	-0.672031	2.179156
H	-4.190133	1.052412	2.508001
H	-3.238602	-0.112415	3.424490
H	-4.778275	-0.822644	0.010435
H	1.583944	-1.904825	-0.434440
H	0.992032	0.472163	-2.128369
H	1.958442	-0.936143	-2.553464
H	-6.532578	-0.672483	-1.438229
H	-6.649781	0.910850	-2.211776
H	-6.044544	-0.455087	-3.122051
H	-4.473947	2.178271	-2.787638
H	-2.912299	1.528590	-2.299856
H	-3.811157	0.793013	-3.623823
H	2.892280	0.100878	2.622214
H	2.267377	-1.502478	2.223296
H	1.163692	-0.150794	2.394599
H	4.678820	2.164436	-0.033116
H	3.955749	1.891482	1.534496
H	7.126448	-0.884030	1.572664

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	1.330614
O1	C12	1.429383
O2	C10	1.211680
O3	C18	1.215160
C4	C7	1.509682
C4	C6	1.520718
C4	C8	1.509967
C4	C5	1.499292
C5	C9	1.475621
C5	C6	1.518764
C5	H23	1.083525
C6	H24	1.084600
C6	C10	1.473763
C7	H26	1.087541
C7	H25	1.091698
C7	H27	1.091882
C8	H30	1.091486
C8	H28	1.088764
C8	H29	1.091802
C9	H31	1.086180
C9	C11	1.337580
C11	C14	1.498314
C11	C13	1.499358
C12	C16	1.509956
C12	H32	1.092046
C12	C15	1.522220
C13	H37	1.093138
C13	H35	1.089804
C13	H36	1.093169
C14	H39	1.088168
C14	H40	1.093088
C14	H38	1.093051
C15	H34	1.089664
C15	C18	1.508162
C15	H33	1.092673
C16	C17	1.341712
C16	C19	1.481199
C17	C20	1.499734
C17	C18	1.464948
C19	H42	1.091828
C19	H41	1.087958
C19	H43	1.092066
C20	H45	1.092352
C20	C21	1.458022
C20	H44	1.092246
C21	C22	1.202028
C22	H46	1.066803

Solvation input


CPCM Dielectric	-0.04129053Eh
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	-964.16206918	Eh
Nuclear Repulsion	1772.29146278	Eh
Electronic Energy	-2736.45353196	Eh
One Electron Energy	-4828.70169566	Eh
Two Electron Energy	2092.24816370	Eh
Potential Energy	-1923.92421097	Eh
Kinetic Energy	959.76214179	Eh
Virial Ratio	2.00458439
Dispersion correction	-0.022317844	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.18365	25.33086	-1.85279
y	6.08819	-5.47139	0.61680
z	3.75686	-2.65286	1.10399
μ [Debye]			5.70183

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.16206918	Eh
Final Single Point Energy	-964.18438703
CPCM Dielectric	-0.04129053	Eh
Nuclear Repulsion	1772.29146278	Eh
Dispersion correction	-0.022317844	Eh

Report data

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