Prallethrin_RR_CONF55_water

Title:	Prallethrin_RR_CONF55_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416628
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_CONF55_water
O	0.475143	-1.132563	-0.137054
O	-0.691356	-1.164719	1.776864
O	4.983430	-1.365528	-0.941644
C	-3.138944	-1.665844	-0.108467
C	-3.051204	-0.205040	0.191647
C	-1.819226	-0.946539	-0.324259
C	-3.322103	-2.625012	1.042504
C	-3.821633	-2.139079	-1.370424
C	-3.679192	0.836847	-0.642100
C	-0.660540	-1.097423	0.568661
C	-3.979386	2.083253	-0.259639
C	1.732036	-1.217320	0.542264
C	-4.647603	3.034153	-1.207108
C	-3.701410	2.657955	1.096038
C	2.726392	-1.996777	-0.306527
C	2.338009	0.156958	0.693281
C	3.570928	0.210425	0.167917
C	3.917756	-1.079677	-0.432490
C	1.605464	1.250930	1.371638
C	4.503292	1.384194	0.152162
C	4.110563	2.376246	-0.841647
C	3.769716	3.188276	-1.659752
H	-2.998574	0.015701	1.252203
H	-1.563823	-0.773371	-1.363280
H	-2.819130	-3.573855	0.846725
H	-4.385367	-2.838508	1.165796
H	-2.958087	-2.236546	1.990341
H	-3.602489	-1.514949	-2.235684
H	-4.904788	-2.159470	-1.237056
H	-3.499645	-3.153372	-1.612147
H	-3.919443	0.555785	-1.663047
H	1.598747	-1.675563	1.524175
H	2.328596	-2.206286	-1.301943
H	3.012902	-2.950047	0.137551
H	-5.594780	3.393180	-0.795924
H	-4.029818	3.920277	-1.374064
H	-4.852372	2.577481	-2.175210
H	-3.132704	1.999358	1.749306
H	-3.142292	3.592038	1.002160
H	-4.634382	2.910460	1.606955
H	1.249870	0.927746	2.351129
H	0.724009	1.541757	0.794767
H	2.220900	2.138579	1.503376
H	4.534377	1.856706	1.136838
H	5.520515	1.046155	-0.057721
H	3.470598	3.908561	-2.387653

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	1.337552
O1	C12	1.431236
O2	C10	1.210468
O3	C18	1.215158
C4	C5	1.493893
C4	C7	1.509399
C4	C6	1.518427
C4	C8	1.510811
C5	H23	1.084562
C5	C6	1.527661
C5	C9	1.474799
C6	H24	1.083874
C6	C10	1.470587
C7	H26	1.091472
C7	H27	1.087110
C7	H25	1.091611
C8	H28	1.089145
C8	H29	1.091525
C8	H30	1.091282
C9	C11	1.337879
C9	H31	1.085840
C11	C14	1.498470
C11	C13	1.499474
C12	H32	1.091743
C12	C16	1.509520
C12	C15	1.522085
C13	H36	1.093045
C13	H35	1.093214
C13	H37	1.089817
C14	H39	1.092674
C14	H38	1.088088
C14	H40	1.093267
C15	H34	1.089962
C15	C18	1.508737
C15	H33	1.092240
C16	C17	1.341251
C16	C19	1.481069
C17	C20	1.499095
C17	C18	1.464630
C19	H42	1.092851
C19	H43	1.088135
C19	H41	1.091008
C20	C21	1.458101
C20	H45	1.092275
C20	H44	1.092621
C21	C22	1.202025
C22	H46	1.066828

Solvation input


CPCM Dielectric	-0.03838016Eh
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	-964.16361406	Eh
Nuclear Repulsion	1756.64125340	Eh
Electronic Energy	-2720.80486746	Eh
One Electron Energy	-4797.99638224	Eh
Two Electron Energy	2077.19151478	Eh
Potential Energy	-1923.92504293	Eh
Kinetic Energy	959.76142887	Eh
Virial Ratio	2.00458675
Dispersion correction	-0.021042857	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.51992	27.51379	-2.00613
y	6.85003	-6.15955	0.69048
z	1.10748	-0.73744	0.37004
μ [Debye]			5.47417

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.16361406	Eh
Final Single Point Energy	-964.18465692
CPCM Dielectric	-0.03838016	Eh
Nuclear Repulsion	1756.6412534	Eh
Dispersion correction	-0.021042857	Eh

Report data

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