Prallethrin_RS_CONF78_water

Title:	Prallethrin_RS_CONF78_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405531
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_CONF78_water
O	0.380081	0.261418	0.068824
O	-0.893124	-1.525174	0.456427
O	4.603764	-1.608505	0.252356
C	-2.457242	-0.580486	-2.078439
C	-3.157711	0.107308	-0.950045
C	-1.632219	0.190014	-1.062146
C	-2.402763	-2.085637	-2.158866
C	-2.549413	0.073015	-3.437202
C	-3.844302	-0.606521	0.143039
C	-0.725757	-0.469109	-0.110882
C	-5.040822	-0.289375	0.652891
C	1.368729	-0.255171	0.962914
C	-5.629687	-1.101616	1.767950
C	-5.906246	0.847653	0.201493
C	2.187127	-1.405650	0.386172
C	2.361798	0.846269	1.215884
C	3.620214	0.433757	1.005620
C	3.619486	-0.945202	0.512914
C	1.912306	2.183329	1.665586
C	4.879343	1.222019	1.200996
C	5.116565	2.141636	0.093975
C	5.306394	2.903287	-0.816227
H	-3.615424	1.049685	-1.228274
H	-1.262674	1.147485	-1.409084
H	-2.448199	-2.589190	-1.197774
H	-3.248303	-2.441407	-2.750574
H	-1.491983	-2.410966	-2.664823
H	-3.451015	-0.256121	-3.957297
H	-2.585310	1.160550	-3.364500
H	-1.691544	-0.192503	-4.058009
H	-3.343489	-1.469283	0.565132
H	0.893851	-0.532709	1.908694
H	1.958744	-1.579111	-0.668247
H	2.035841	-2.348181	0.912129
H	-5.828647	-0.476672	2.642738
H	-6.590043	-1.534148	1.474555
H	-4.974470	-1.915576	2.078771
H	-6.881510	0.474274	-0.122044
H	-6.101534	1.535001	1.029262
H	-5.489878	1.427660	-0.619825
H	1.490858	2.743521	0.827620
H	2.728220	2.773794	2.078587
H	1.125936	2.098545	2.417038
H	4.830853	1.788923	2.134071
H	5.730993	0.544347	1.296931
H	5.451783	3.572439	-1.634362

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	1.337476
O1	C12	1.429575
O2	C10	1.210423
O3	C18	1.215181
C4	C7	1.508282
C4	C6	1.518942
C4	C8	1.510561
C4	C5	1.495657
C5	C6	1.531840
C5	H23	1.083968
C5	C9	1.475056
C6	H24	1.083365
C6	C10	1.470041
C7	H25	1.085969
C7	H27	1.091491
C7	H26	1.091617
C8	H29	1.090553
C8	H30	1.091714
C8	H28	1.091657
C9	C11	1.338727
C9	H31	1.083206
C11	C14	1.498516
C11	C13	1.499951
C12	H32	1.094092
C12	C15	1.525126
C12	C16	1.504443
C13	H37	1.090160
C13	H35	1.093341
C13	H36	1.093366
C14	H40	1.088271
C14	H39	1.093520
C14	H38	1.093265
C15	H33	1.092725
C15	H34	1.089900
C15	C18	1.509877
C16	C19	1.480542
C16	C17	1.340891
C17	C18	1.464339
C17	C20	1.498311
C19	H42	1.088547
C19	H43	1.090984
C19	H41	1.092529
C20	H45	1.092589
C20	C21	1.458583
C20	H44	1.092868
C21	C22	1.201921
C22	H46	1.066887

Solvation input


CPCM Dielectric	-0.03991179Eh
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	-964.16192658	Eh
Nuclear Repulsion	1745.75118022	Eh
Electronic Energy	-2709.91310680	Eh
One Electron Energy	-4776.52112330	Eh
Two Electron Energy	2066.60801650	Eh
Potential Energy	-1923.92437813	Eh
Kinetic Energy	959.76245155	Eh
Virial Ratio	2.00458392
Dispersion correction	-0.020795419	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.42385	28.39032	-2.03354
y	2.73042	-0.62101	2.10942
z	-3.91390	4.17655	0.26265
μ [Debye]			7.47733

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.16192658	Eh
Final Single Point Energy	-964.182722
CPCM Dielectric	-0.03991179	Eh
Nuclear Repulsion	1745.75118022	Eh
Dispersion correction	-0.020795419	Eh

Report data

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