Prallethrin_RS_CONF108_octanol

Title:	Prallethrin_RS_CONF108_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405606
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_CONF108_octanol
O	-0.353605	-0.925041	1.192546
O	-1.676705	0.433605	2.384367
O	4.072264	-2.049448	1.628933
C	-3.470506	0.149114	-0.178936
C	-2.539475	-0.780983	-0.925615
C	-2.608318	-0.816769	0.578782
C	-3.156376	1.623407	-0.129622
C	-4.947968	-0.149912	-0.240060
C	-1.333153	-0.317283	-1.662056
C	-1.517563	-0.341124	1.474401
C	-1.342628	0.358878	-2.814215
C	0.819489	-0.600236	1.947324
C	-0.059327	0.731260	-3.493201
C	-2.590019	0.797431	-3.515668
C	1.699717	-1.833167	2.094283
C	1.662864	0.396397	1.189544
C	2.910095	-0.058102	0.998513
C	3.049667	-1.401715	1.572102
C	1.110015	1.704888	0.764973
C	4.049292	0.650638	0.328057
C	3.765788	0.981092	-1.062967
C	3.513794	1.266264	-2.203211
H	-3.040483	-1.626664	-1.392072
H	-3.112100	-1.677789	1.013352
H	-3.598532	2.129488	-0.989933
H	-3.577171	2.081472	0.767583
H	-2.088498	1.839667	-0.142977
H	-5.145118	-1.222629	-0.275737
H	-5.467694	0.252160	0.632505
H	-5.400040	0.298671	-1.127733
H	-0.367210	-0.606068	-1.261453
H	0.536975	-0.188797	2.918838
H	1.331672	-2.664833	1.488784
H	1.773030	-2.186991	3.123076
H	0.043301	1.817059	-3.573771
H	0.810635	0.350033	-2.957957
H	-0.024146	0.341544	-4.513989
H	-2.622517	0.388777	-4.529439
H	-3.500558	0.489750	-3.004069
H	-2.614296	1.884869	-3.625394
H	0.502264	2.147689	1.554827
H	0.462103	1.583148	-0.107788
H	1.890612	2.413777	0.494819
H	4.292632	1.569112	0.870628
H	4.945313	0.027172	0.374465
H	3.301802	1.513844	-3.218851

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	1.332366
O1	C12	1.432249
O2	C10	1.205641
O3	C18	1.211814
C4	C8	1.508657
C4	C6	1.500145
C4	C5	1.513086
C4	C7	1.508194
C5	C9	1.487473
C5	H23	1.088011
C5	C6	1.506396
C6	C10	1.489335
C6	H24	1.088119
C7	H27	1.089638
C7	H25	1.091675
C7	H26	1.091727
C8	H29	1.092313
C8	H28	1.091267
C8	H30	1.092501
C9	H31	1.084862
C9	C11	1.335947
C11	C13	1.498850
C11	C14	1.496780
C12	C16	1.509566
C12	C15	1.522011
C12	H32	1.092216
C13	H35	1.093610
C13	H36	1.090254
C13	H37	1.093217
C14	H40	1.093229
C14	H39	1.088799
C14	H38	1.093520
C15	C18	1.510360
C15	H34	1.090404
C15	H33	1.092591
C16	C19	1.482583
C16	C17	1.341137
C17	C18	1.467576
C17	C20	1.499864
C19	H43	1.088503
C19	H41	1.090552
C19	H42	1.093765
C20	H44	1.094163
C20	C21	1.457574
C20	H45	1.092574
C21	C22	1.202073
C22	H46	1.066659

Solvation input


CPCM Dielectric	-0.03083557Eh
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	-964.16458608	Eh
Nuclear Repulsion	1844.17543239	Eh
Electronic Energy	-2808.34001847	Eh
One Electron Energy	-4972.85499065	Eh
Two Electron Energy	2164.51497219	Eh
Potential Energy	-1923.92354276	Eh
Kinetic Energy	959.75895668	Eh
Virial Ratio	2.00459035
Dispersion correction	-0.026171922	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.36078	17.93833	-1.42245
y	10.33446	-9.51358	0.82088
z	-16.49551	15.67573	-0.81978
μ [Debye]			4.66561

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.16458608	Eh
Final Single Point Energy	-964.190758
CPCM Dielectric	-0.03083557	Eh
Nuclear Repulsion	1844.17543239	Eh
Dispersion correction	-0.026171922	Eh

Report data

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