Prallethrin_RS_CONF64_water

Title:	Prallethrin_RS_CONF64_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445644
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_CONF64_water
O	0.323215	-0.491198	0.561327
O	-1.419243	0.824622	1.063910
O	4.100756	-1.022798	3.170148
C	-3.063660	-1.443288	-0.342843
C	-2.781049	-0.465971	-1.439697
C	-1.640412	-0.950123	-0.545192
C	-3.871525	-1.027590	0.860423
C	-3.296887	-2.879822	-0.745021
C	-3.281410	0.924496	-1.444492
C	-0.950086	-0.095160	0.434305
C	-4.012832	1.465547	-2.425547
C	1.199886	0.180257	1.466700
C	-4.450411	2.897868	-2.356529
C	-4.450465	0.738683	-3.662879
C	1.778897	-0.774747	2.502395
C	2.389308	0.693460	0.699476
C	3.543444	0.302217	1.259535
C	3.270760	-0.559094	2.413188
C	2.200817	1.540213	-0.500014
C	4.933488	0.646500	0.815351
C	5.326203	-0.102820	-0.372284
C	5.633280	-0.715583	-1.360062
H	-2.714509	-0.917359	-2.423516
H	-0.980849	-1.666660	-1.019469
H	-3.805360	0.030527	1.096845
H	-4.924114	-1.253118	0.679950
H	-3.565250	-1.589814	1.744387
H	-4.347730	-3.041131	-0.993134
H	-2.702911	-3.159133	-1.615910
H	-3.039058	-3.560739	0.068415
H	-3.039923	1.553329	-0.596432
H	0.684688	1.018465	1.939875
H	1.556476	-1.814328	2.250734
H	1.411864	-0.594551	3.512632
H	-4.109557	3.452942	-3.234569
H	-5.540747	2.974423	-2.350072
H	-4.070258	3.404321	-1.469638
H	-4.398773	-0.344724	-3.575235
H	-5.481825	0.997543	-3.909643
H	-3.844940	1.032026	-4.524390
H	1.845072	0.936460	-1.338153
H	3.122566	2.028758	-0.810506
H	1.442845	2.304314	-0.319333
H	5.011530	1.716237	0.606200
H	5.641638	0.439676	1.620984
H	5.913190	-1.255136	-2.236871

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	1.427972
O1	C10	1.339506
O2	C10	1.209343
O3	C18	1.215279
C4	C6	1.519800
C4	C7	1.507747
C4	C5	1.496030
C4	C8	1.509891
C5	C6	1.528265
C5	H23	1.084472
C5	C9	1.477763
C6	C10	1.472048
C6	H24	1.083230
C7	H27	1.091463
C7	H26	1.091502
C7	H25	1.086225
C8	H28	1.091720
C8	H29	1.090536
C8	H30	1.091697
C9	H31	1.083029
C9	C11	1.337977
C11	C13	1.499261
C11	C14	1.500281
C12	C16	1.505568
C12	H32	1.091749
C12	C15	1.523138
C13	H37	1.089764
C13	H36	1.093039
C13	H35	1.093272
C14	H38	1.088175
C14	H39	1.091606
C14	H40	1.093120
C15	C18	1.510006
C15	H34	1.089845
C15	H33	1.092489
C16	C17	1.341181
C16	C19	1.480303
C17	C20	1.499351
C17	C18	1.465308
C19	H42	1.088440
C19	H43	1.091337
C19	H41	1.092497
C20	H45	1.092381
C20	H44	1.092782
C20	C21	1.458143
C21	C22	1.202281
C22	H46	1.066893

Solvation input


CPCM Dielectric	-0.03842421Eh
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	-964.15981516	Eh
Nuclear Repulsion	1745.41423321	Eh
Electronic Energy	-2709.57404837	Eh
One Electron Energy	-4775.65669623	Eh
Two Electron Energy	2066.08264785	Eh
Potential Energy	-1923.92124297	Eh
Kinetic Energy	959.76142781	Eh
Virial Ratio	2.00458279
Dispersion correction	-0.020937034	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.01136	26.56830	-1.44306
y	2.80188	-2.43840	0.36348
z	-15.98550	14.00776	-1.97774
μ [Debye]			6.29115

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.15981516	Eh
Final Single Point Energy	-964.18075219
CPCM Dielectric	-0.03842421	Eh
Nuclear Repulsion	1745.41423321	Eh
Dispersion correction	-0.020937034	Eh

Report data

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