Prallethrin_RR_CONF70_octanol

Title:	Prallethrin_RR_CONF70_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416660
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_CONF70_octanol
O	0.302860	-1.713101	-0.456151
O	0.229534	0.470896	0.016090
O	3.945148	0.670389	-2.271662
C	-2.447282	-0.462532	1.438184
C	-2.728307	0.318177	0.190500
C	-1.761752	-0.850705	0.137596
C	-1.664914	0.206798	2.541089
C	-3.469309	-1.444615	1.957876
C	-3.997573	0.226026	-0.556021
C	-0.330082	-0.593244	-0.095910
C	-4.639588	1.230814	-1.161409
C	1.697838	-1.661563	-0.758178
C	-5.901363	0.978183	-1.931100
C	-4.184736	2.659552	-1.164798
C	2.080383	-0.859949	-1.999279
C	2.549718	-1.101467	0.352567
C	3.463921	-0.242121	-0.118964
C	3.267228	-0.035437	-1.555606
C	2.360220	-1.536496	1.756217
C	4.513316	0.489476	0.661949
C	3.939397	1.594655	1.421189
C	3.439172	2.496195	2.039202
H	-2.237284	1.284685	0.160650
H	-2.132185	-1.765731	-0.311637
H	-1.087082	-0.524526	3.110781
H	-2.353366	0.690573	3.237075
H	-0.979203	0.971248	2.181294
H	-4.228593	-0.929382	2.549972
H	-2.992564	-2.183367	2.604986
H	-3.980314	-1.988530	1.164642
H	-4.429348	-0.767038	-0.640548
H	1.956615	-2.714554	-0.890546
H	1.283316	-0.200233	-2.346532
H	2.353160	-1.498182	-2.840744
H	-5.799135	1.306005	-2.969418
H	-6.176818	-0.076560	-1.939317
H	-6.739196	1.542371	-1.512377
H	-3.803399	2.942754	-2.151217
H	-5.022163	3.329926	-0.956012
H	-3.403520	2.877979	-0.438034
H	2.106498	-2.595725	1.815163
H	1.537689	-0.983367	2.218175
H	3.247594	-1.357795	2.362045
H	5.024142	-0.190410	1.349063
H	5.279288	0.874452	-0.015854
H	2.999035	3.290752	2.598630

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	1.335840
O1	C12	1.428230
O2	C10	1.207521
O3	C18	1.212643
C4	C7	1.508808
C4	C8	1.509671
C4	C6	1.520578
C4	C5	1.498398
C5	C9	1.475406
C5	H23	1.084496
C5	C6	1.517667
C6	H24	1.084575
C6	C10	1.473258
C7	H27	1.088134
C7	H25	1.092371
C7	H26	1.091971
C8	H29	1.091692
C8	H28	1.092042
C8	H30	1.089123
C9	C11	1.337265
C9	H31	1.086163
C11	C14	1.499398
C11	C13	1.499441
C12	H32	1.092372
C12	C15	1.526190
C12	C16	1.507701
C13	H35	1.093628
C13	H37	1.093435
C13	H36	1.090149
C14	H38	1.094826
C14	H39	1.092830
C14	H40	1.089126
C15	H34	1.090785
C15	C18	1.511710
C15	H33	1.091387
C16	C17	1.340367
C16	C19	1.481686
C17	C20	1.498763
C17	C18	1.464700
C19	H43	1.089217
C19	H42	1.093579
C19	H41	1.090787
C20	C21	1.458509
C20	H44	1.093304
C20	H45	1.092857
C21	C22	1.202056
C22	H46	1.066771

Solvation input


CPCM Dielectric	-0.03572188Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-964.17134572	Eh
Nuclear Repulsion	1792.24880368	Eh
Electronic Energy	-2756.42014941	Eh
One Electron Energy	-4869.93365602	Eh
Two Electron Energy	2113.51350661	Eh
Potential Energy	-1923.93817175	Eh
Kinetic Energy	959.76682603	Eh
Virial Ratio	2.00458916
Dispersion correction	-0.022383265	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.38288	25.79967	-1.58321
y	0.55684	-2.71345	-2.15661
z	7.56536	-6.32833	1.23704
μ [Debye]			7.49196

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.17134572	Eh
Final Single Point Energy	-964.19372899
CPCM Dielectric	-0.03572188	Eh
Nuclear Repulsion	1792.24880368	Eh
Dispersion correction	-0.022383265	Eh

Report data

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