Prallethrin_RS_CONF64_octanol

Title:	Prallethrin_RS_CONF64_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462641
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H24O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Prallethrin_RS_CONF64_octanol
O	0.310211	-0.511017	0.576403
O	-1.423207	0.827647	1.041768
O	4.123801	-0.973902	3.143155
C	-3.072486	-1.464030	-0.319298
C	-2.793299	-0.498082	-1.428165
C	-1.650209	-0.975723	-0.532850
C	-3.873681	-1.035988	0.884824
C	-3.312749	-2.904144	-0.704756
C	-3.291919	0.891522	-1.434832
C	-0.958706	-0.107409	0.435406
C	-3.966012	1.470842	-2.435084
C	1.187004	0.176184	1.469421
C	-4.420700	2.895644	-2.321693
C	-4.338137	0.810147	-3.727562
C	1.791916	-0.770274	2.497376
C	2.359293	0.706170	0.686882
C	3.525391	0.329623	1.230851
C	3.280325	-0.531666	2.393590
C	2.142343	1.546318	-0.513569
C	4.906386	0.681401	0.766526
C	5.305777	-0.115719	-0.387338
C	5.614369	-0.782350	-1.338604
H	-2.735735	-0.959526	-2.407781
H	-0.990903	-1.697746	-0.999922
H	-3.788394	0.019760	1.125779
H	-4.930632	-1.242471	0.704834
H	-3.576688	-1.604667	1.768309
H	-4.364898	-3.065497	-0.948851
H	-2.722655	-3.198846	-1.573731
H	-3.055730	-3.577783	0.115596
H	-3.105642	1.491214	-0.552633
H	0.661613	1.005100	1.948481
H	1.581933	-1.813134	2.246860
H	1.432978	-0.598197	3.512375
H	-4.016459	3.502244	-3.136986
H	-5.509251	2.969019	-2.395597
H	-4.116412	3.354045	-1.380634
H	-4.055376	-0.238981	-3.790850
H	-5.418721	0.866372	-3.884712
H	-3.879448	1.330548	-4.572915
H	1.799159	0.932715	-1.350243
H	3.050061	2.057121	-0.830911
H	1.367592	2.293905	-0.332935
H	4.965201	1.741999	0.509346
H	5.620367	0.522668	1.578462
H	5.888835	-1.376639	-2.181001

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	C12	1.427758
O1	C10	1.339003
O2	C10	1.207380
O3	C18	1.211970
C4	C6	1.518855
C4	C7	1.508325
C4	C5	1.496859
C4	C8	1.510044
C5	C6	1.528524
C5	H23	1.084385
C5	C9	1.476369
C6	C10	1.472978
C6	H24	1.083586
C7	H27	1.091855
C7	H26	1.091869
C7	H25	1.086249
C8	H28	1.092078
C8	H29	1.090953
C8	H30	1.092166
C9	H31	1.082869
C9	C11	1.338102
C11	C14	1.498497
C11	C13	1.499886
C12	C16	1.505827
C12	H32	1.092079
C12	C15	1.522627
C13	H36	1.093521
C13	H37	1.090098
C13	H35	1.093653
C14	H38	1.088407
C14	H39	1.093398
C14	H40	1.093542
C15	C18	1.510982
C15	H34	1.090261
C15	H33	1.092890
C16	C17	1.340699
C16	C19	1.481215
C17	C20	1.498830
C17	C18	1.467596
C19	H42	1.088842
C19	H43	1.091675
C19	H41	1.092844
C20	H45	1.092797
C20	H44	1.092918
C20	C21	1.458189
C21	C22	1.201887
C22	H46	1.066838

Solvation input


CPCM Dielectric	-0.03160422Eh
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	-964.17074293	Eh
Nuclear Repulsion	1746.70137172	Eh
Electronic Energy	-2710.87211465	Eh
One Electron Energy	-4778.21370620	Eh
Two Electron Energy	2067.34159155	Eh
Potential Energy	-1923.93579543	Eh
Kinetic Energy	959.76505250	Eh
Virial Ratio	2.00459038
Dispersion correction	-0.020872237	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.94861	26.54401	-1.40460
y	2.82923	-2.52245	0.30678
z	-15.85494	14.05379	-1.80115
μ [Debye]			5.85781

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.17074293	Eh
Final Single Point Energy	-964.19161516
CPCM Dielectric	-0.03160422	Eh
Nuclear Repulsion	1746.70137172	Eh
Dispersion correction	-0.020872237	Eh

Report data

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