Prallethrin_RS_CONF73_water

Title:	Prallethrin_RS_CONF73_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409676
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_CONF73_water
O	0.436892	-0.066315	0.077629
O	-1.375773	-0.197962	1.370823
O	3.859731	-1.386462	2.844248
C	-2.716034	-1.663376	-1.016391
C	-2.841927	-0.236490	-1.449966
C	-1.491909	-0.773260	-0.967008
C	-3.406151	-2.143822	0.235769
C	-2.682928	-2.706858	-2.107749
C	-3.603698	0.788145	-0.706134
C	-0.859008	-0.326243	0.284142
C	-4.593356	1.522315	-1.226382
C	1.216992	0.371992	1.192520
C	-5.270602	2.586454	-0.416654
C	-5.102080	1.386085	-2.631196
C	1.625373	-0.752444	2.136808
C	2.507559	0.910196	0.636822
C	3.573377	0.328250	1.204481
C	3.134915	-0.698189	2.153985
C	2.495530	1.969507	-0.397651
C	5.019057	0.634950	0.949845
C	5.431709	0.292268	-0.405892
C	5.755320	0.011812	-1.529160
H	-2.842913	-0.098109	-2.525540
H	-0.776692	-0.935101	-1.764512
H	-3.573070	-1.369202	0.978656
H	-4.383582	-2.549062	-0.032953
H	-2.840654	-2.948523	0.708619
H	-3.695947	-3.011266	-2.377363
H	-2.196469	-2.334374	-3.009915
H	-2.143162	-3.597626	-1.780421
H	-3.334578	0.971086	0.327752
H	0.688741	1.172573	1.718122
H	1.302908	-1.730859	1.773255
H	1.226348	-0.630407	3.143962
H	-4.834134	2.691917	0.576366
H	-5.204110	3.555747	-0.918266
H	-6.336447	2.374698	-0.299788
H	-4.824397	0.447143	-3.106673
H	-6.191800	1.452762	-2.648552
H	-4.733789	2.200148	-3.261971
H	1.729665	2.715144	-0.179271
H	2.253318	1.543440	-1.374503
H	3.456724	2.472413	-0.486360
H	5.211670	1.697531	1.121471
H	5.642474	0.092810	1.664232
H	6.046482	-0.232901	-2.525969

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	1.337747
O1	C12	1.429563
O2	C10	1.210115
O3	C18	1.214718
C4	C7	1.508308
C4	C6	1.514341
C4	C8	1.510302
C4	C5	1.496609
C5	H23	1.084440
C5	C6	1.530986
C5	C9	1.477653
C6	C10	1.471654
C6	H24	1.083393
C7	H27	1.091292
C7	H25	1.086176
C7	H26	1.091697
C8	H29	1.090546
C8	H30	1.091769
C8	H28	1.091588
C9	H31	1.083888
C9	C11	1.337567
C11	C14	1.500287
C11	C13	1.498904
C12	H32	1.093726
C12	C16	1.504668
C12	C15	1.524077
C13	H36	1.093419
C13	H35	1.089824
C13	H37	1.092943
C14	H38	1.088484
C14	H39	1.091896
C14	H40	1.093716
C15	C18	1.510614
C15	H34	1.090171
C15	H33	1.092452
C16	C19	1.480682
C16	C17	1.340472
C17	C20	1.499632
C17	C18	1.465395
C19	H43	1.088429
C19	H41	1.090969
C19	H42	1.092904
C20	C21	1.457990
C20	H44	1.093450
C20	H45	1.092206
C21	C22	1.202128
C22	H46	1.066906

Solvation input


CPCM Dielectric	-0.03880691Eh
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	-964.16072969	Eh
Nuclear Repulsion	1746.81443828	Eh
Electronic Energy	-2710.97516797	Eh
One Electron Energy	-4778.58040272	Eh
Two Electron Energy	2067.60523475	Eh
Potential Energy	-1923.92501793	Eh
Kinetic Energy	959.76428824	Eh
Virial Ratio	2.00458075
Dispersion correction	-0.021007043	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.01460	26.82449	-1.19011
y	4.01156	-2.54558	1.46598
z	-13.74808	11.57844	-2.16964
μ [Debye]			7.31084

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.16072969	Eh
Final Single Point Energy	-964.18173673
CPCM Dielectric	-0.03880691	Eh
Nuclear Repulsion	1746.81443828	Eh
Dispersion correction	-0.021007043	Eh

Report data

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