Prallethrin_RR_CONF77_water

Title:	Prallethrin_RR_CONF77_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416620
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_CONF77_water
O	0.113506	-1.374905	-0.689261
O	0.192059	0.669822	0.216617
O	3.875625	1.058782	-2.205478
C	-2.431599	-0.405037	1.627510
C	-2.769924	0.582364	0.565509
C	-1.853361	-0.575538	0.226382
C	-1.544735	0.019055	2.772153
C	-3.455660	-1.440789	2.022956
C	-4.120492	0.655560	-0.051200
C	-0.433886	-0.327988	-0.062018
C	-4.357903	0.944437	-1.333300
C	1.494516	-1.340222	-1.046591
C	-5.752862	1.012923	-1.874704
C	-3.275100	1.216108	-2.331467
C	1.886469	-0.329777	-2.119835
C	2.424305	-1.070882	0.107139
C	3.388049	-0.202624	-0.235044
C	3.159968	0.288563	-1.593733
C	2.259409	-1.761952	1.407173
C	4.527515	0.259633	0.622379
C	4.062011	1.056101	1.752135
C	3.646956	1.694631	2.682654
H	-2.250825	1.533834	0.657591
H	-2.292253	-1.384072	-0.346874
H	-0.872466	0.834438	2.514967
H	-0.943061	-0.817172	3.133997
H	-2.163277	0.360180	3.604417
H	-2.965945	-2.317604	2.449852
H	-4.058964	-1.777225	1.179948
H	-4.133216	-1.041183	2.780117
H	-4.968165	0.478668	0.605095
H	1.679901	-2.356819	-1.399956
H	1.137293	0.449965	-2.267089
H	2.056708	-0.794492	-3.091147
H	-5.885912	0.307168	-2.698534
H	-6.501078	0.790221	-1.114382
H	-5.967208	2.004407	-2.281467
H	-2.276851	1.219611	-1.897503
H	-3.292371	0.469996	-3.130284
H	-3.432941	2.184280	-2.813138
H	1.580542	-1.197282	2.052864
H	3.205942	-1.855537	1.938344
H	1.830836	-2.755980	1.279392
H	5.089906	-0.598907	0.999847
H	5.229276	0.847056	0.026300
H	3.278656	2.268682	3.503033

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	1.337575
O1	C12	1.426911
O2	C10	1.210401
O3	C18	1.216402
C4	C8	1.509258
C4	C6	1.525316
C4	C7	1.508837
C4	C5	1.489050
C5	C9	1.486513
C5	H23	1.087767
C5	C6	1.515200
C6	H24	1.083963
C6	C10	1.469478
C7	H25	1.087630
C7	H27	1.091615
C7	H26	1.091887
C8	H30	1.091815
C8	H28	1.091268
C8	H29	1.089875
C9	C11	1.335513
C9	H31	1.086537
C11	C13	1.497905
C11	C14	1.497533
C12	C16	1.506036
C12	H32	1.092110
C12	C15	1.525280
C13	H37	1.092905
C13	H36	1.089731
C13	H35	1.092926
C14	H39	1.093202
C14	H40	1.092830
C14	H38	1.088503
C15	H34	1.090132
C15	H33	1.091305
C15	C18	1.510274
C16	C19	1.481505
C16	C17	1.341553
C17	C18	1.462642
C17	C20	1.499079
C19	H42	1.089415
C19	H41	1.093906
C19	H43	1.089997
C20	C21	1.458562
C20	H45	1.092174
C20	H44	1.093552
C21	C22	1.202438
C22	H46	1.066865

Solvation input


CPCM Dielectric	-0.04195779Eh
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	-964.15991706	Eh
Nuclear Repulsion	1811.82414419	Eh
Electronic Energy	-2775.98406126	Eh
One Electron Energy	-4909.05920215	Eh
Two Electron Energy	2133.07514089	Eh
Potential Energy	-1923.93222238	Eh
Kinetic Energy	959.77230532	Eh
Virial Ratio	2.00457151
Dispersion correction	-0.023559437	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.33784	23.53307	-1.80478
y	-3.38230	0.83180	-2.55050
z	5.25109	-4.52154	0.72955
μ [Debye]			8.15538

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.15991706	Eh
Final Single Point Energy	-964.1834765
CPCM Dielectric	-0.04195779	Eh
Nuclear Repulsion	1811.82414419	Eh
Dispersion correction	-0.023559437	Eh

Report data

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