Prallethrin_RS_CONF99_water

Title:	Prallethrin_RS_CONF99_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409663
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_CONF99_water
O	-0.487552	-0.290941	0.779696
O	-1.483842	-0.716438	2.724759
O	3.820185	-1.645630	1.903754
C	-3.437846	0.208464	-0.082345
C	-2.907473	-1.021379	-0.746106
C	-2.776350	-0.879227	0.757843
C	-2.764749	1.546873	-0.259898
C	-4.933682	0.322870	0.083228
C	-1.748924	-1.056753	-1.677036
C	-1.538642	-0.627002	1.516405
C	-1.701511	-0.462166	-2.871755
C	0.720883	0.075098	1.447927
C	-0.498542	-0.604124	-3.755061
C	-2.804849	0.376871	-3.438041
C	1.465395	-1.084821	2.099090
C	1.663644	0.604973	0.399428
C	2.874897	0.037518	0.495880
C	2.866298	-0.982931	1.545839
C	1.232077	1.651241	-0.556294
C	4.098201	0.359932	-0.309837
C	4.657322	1.660539	0.039259
C	5.098751	2.739609	0.332348
H	-3.678396	-1.747547	-0.997037
H	-3.469556	-1.470926	1.344613
H	-1.720836	1.481628	-0.553996
H	-3.282220	2.115408	-1.034095
H	-2.822062	2.130462	0.661213
H	-5.186644	0.954230	0.937074
H	-5.380897	0.773624	-0.805499
H	-5.402433	-0.649859	0.235396
H	-0.904958	-1.672843	-1.384779
H	0.505143	0.868882	2.169880
H	1.041895	-2.049604	1.808835
H	1.470397	-1.041759	3.187641
H	-0.074777	0.374249	-3.996454
H	0.284183	-1.205218	-3.292539
H	-0.763002	-1.067991	-4.708882
H	-3.694407	0.401446	-2.811665
H	-2.470987	1.405929	-3.593567
H	-3.099730	-0.000337	-4.420770
H	2.070573	2.097332	-1.087160
H	0.683812	2.443769	-0.044454
H	0.553444	1.227046	-1.301321
H	4.855771	-0.411391	-0.154734
H	3.862299	0.345701	-1.376789
H	5.488291	3.698421	0.591394

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	1.428577
O1	C10	1.326826
O2	C10	1.212898
O3	C18	1.215390
C4	C7	1.508616
C4	C8	1.509314
C4	C5	1.494787
C4	C6	1.525308
C5	C6	1.516332
C5	C9	1.486646
C5	H23	1.088397
C6	C10	1.473416
C6	H24	1.083947
C7	H25	1.086510
C7	H27	1.091928
C7	H26	1.091050
C8	H28	1.091631
C8	H29	1.092253
C8	H30	1.090451
C9	C11	1.335341
C9	H31	1.085016
C11	C13	1.499172
C11	C14	1.497337
C12	C15	1.524376
C12	H32	1.094465
C12	C16	1.506292
C13	H36	1.089908
C13	H35	1.093188
C13	H37	1.093108
C14	H40	1.093159
C14	H39	1.092983
C14	H38	1.088239
C15	H34	1.089414
C15	H33	1.092889
C15	C18	1.509635
C16	C19	1.481328
C16	C17	1.341060
C17	C20	1.499868
C17	C18	1.464173
C19	H42	1.091181
C19	H41	1.088068
C19	H43	1.093412
C20	C21	1.458102
C20	H45	1.092812
C20	H44	1.092203
C21	C22	1.202145
C22	H46	1.066849

Solvation input


CPCM Dielectric	-0.04078402Eh
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	-964.15738140	Eh
Nuclear Repulsion	1832.66484972	Eh
Electronic Energy	-2796.82223111	Eh
One Electron Energy	-4949.42391202	Eh
Two Electron Energy	2152.60168091	Eh
Potential Energy	-1923.92968370	Eh
Kinetic Energy	959.77230231	Eh
Virial Ratio	2.00456887
Dispersion correction	-0.025440846	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.03006	18.09710	-1.93297
y	8.32643	-6.75438	1.57205
z	-19.71771	17.23082	-2.48689
μ [Debye]			8.94783

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.1573814	Eh
Final Single Point Energy	-964.18282224
CPCM Dielectric	-0.04078402	Eh
Nuclear Repulsion	1832.66484972	Eh
Dispersion correction	-0.025440846	Eh

Report data

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