Prallethrin_RS_CONF1_water

Title:	Prallethrin_RS_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416526
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_CONF1_water
O	-0.632721	-0.065652	1.037861
O	-1.819150	-1.622766	2.099317
O	3.244589	-2.020463	0.009121
C	-3.215633	0.999600	-0.130588
C	-2.692853	-0.009968	-1.092193
C	-2.870323	-0.388171	0.383974
C	-2.403534	2.217693	0.238478
C	-4.699008	1.287516	-0.169509
C	-1.365346	0.123591	-1.745039
C	-1.746415	-0.748864	1.259404
C	-0.626177	-0.888695	-2.205221
C	0.550569	-0.430276	1.756206
C	0.683174	-0.645432	-2.891357
C	-1.019531	-2.326277	-2.065999
C	1.177773	-1.724980	1.250650
C	1.551623	0.644832	1.427460
C	2.612625	0.152676	0.773219
C	2.461796	-1.290854	0.585188
C	1.319972	2.063208	1.799573
C	3.786126	0.927440	0.257108
C	3.453783	1.637674	-0.972699
C	3.146496	2.214391	-1.982455
H	-3.448104	-0.488143	-1.710610
H	-3.729594	-1.016407	0.587122
H	-2.607134	2.519274	1.267395
H	-1.329785	2.093593	0.133276
H	-2.695755	3.048329	-0.406769
H	-5.054225	1.641303	0.800037
H	-4.917638	2.062348	-0.906585
H	-5.278682	0.402823	-0.435338
H	-0.989324	1.133230	-1.883183
H	0.341958	-0.451589	2.828847
H	0.547611	-2.266424	0.543026
H	1.405349	-2.412256	2.067318
H	0.909259	0.417168	-2.979707
H	1.504239	-1.121392	-2.348123
H	0.687714	-1.077376	-3.895463
H	-1.932232	-2.468204	-1.489852
H	-1.167860	-2.784140	-3.047535
H	-0.223576	-2.897292	-1.580788
H	0.340810	2.217668	2.248280
H	1.407264	2.718064	0.931193
H	2.073682	2.391142	2.519212
H	4.121225	1.646551	1.008861
H	4.628346	0.256998	0.072913
H	2.875201	2.732001	-2.874972

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	1.325207
O1	C12	1.431484
O2	C10	1.214269
O3	C18	1.215297
C4	C5	1.489030
C4	C8	1.511559
C4	C7	1.509790
C4	C6	1.519843
C5	C9	1.485369
C5	C6	1.534145
C5	H23	1.086966
C6	H24	1.083649
C6	C10	1.469574
C7	H25	1.091363
C7	H26	1.086004
C7	H27	1.091647
C8	H28	1.091496
C8	H29	1.091533
C8	H30	1.090582
C9	H31	1.086208
C9	C11	1.335238
C11	C14	1.496914
C11	C13	1.498119
C12	C15	1.524871
C12	H32	1.092946
C12	C16	1.505337
C13	H37	1.093081
C13	H36	1.093521
C13	H35	1.089972
C14	H38	1.088628
C14	H40	1.093175
C14	H39	1.093185
C15	C18	1.509974
C15	H34	1.091369
C15	H33	1.091328
C16	C19	1.484561
C16	C17	1.340140
C17	C18	1.463518
C17	C20	1.497910
C19	H41	1.088097
C19	H42	1.091119
C19	H43	1.092474
C20	H45	1.092133
C20	C21	1.458530
C20	H44	1.092952
C21	C22	1.202761
C22	H46	1.066821

Solvation input


CPCM Dielectric	-0.04120753Eh
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	-964.15715902	Eh
Nuclear Repulsion	1900.16359982	Eh
Electronic Energy	-2864.32075884	Eh
One Electron Energy	-5085.24169292	Eh
Two Electron Energy	2220.92093408	Eh
Potential Energy	-1923.93902722	Eh
Kinetic Energy	959.78186820	Eh
Virial Ratio	2.00455863
Dispersion correction	-0.027773934	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.84347	10.95682	-0.88664
y	8.11634	-5.86614	2.25020
z	-7.93067	8.26802	0.33735
μ [Debye]			6.20706

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.15715902	Eh
Final Single Point Energy	-964.18493295
CPCM Dielectric	-0.04120753	Eh
Nuclear Repulsion	1900.16359982	Eh
Dispersion correction	-0.027773934	Eh

Report data

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