Allethrin_RS_CONF217_octanol

Title:	Allethrin_RS_CONF217_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453731
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Allethrin_RS_CONF217_octanol
O	0.009005	0.928825	0.459433
O	1.145240	1.561897	-1.352097
O	-2.681627	-2.338106	-0.970217
C	3.711220	1.470572	0.378349
C	3.286828	0.039445	0.463593
C	2.279991	1.168328	0.736484
C	4.105908	2.087807	-0.942171
C	4.542916	1.994585	1.527602
C	3.151691	-0.827522	-0.732841
C	1.130712	1.269420	-0.181391
C	2.419119	-1.944466	-0.779243
C	-1.201510	0.852080	-0.302007
C	1.603008	-2.443635	0.375054
C	2.375422	-2.796896	-2.009715
C	-1.266827	-0.380808	-1.195698
C	-2.307919	0.663618	0.703904
C	-2.934911	-0.511597	0.550451
C	-2.347809	-1.238729	-0.582352
C	-2.607772	1.727813	1.689795
C	-4.079852	-1.046100	1.339257
C	-5.424781	-0.528689	0.918808
C	-5.669882	0.379354	-0.017554
H	3.577237	-0.480287	1.372381
H	2.012063	1.287335	1.780631
H	3.592984	1.672696	-1.804469
H	3.917070	3.162819	-0.934118
H	5.177666	1.947319	-1.098256
H	4.437146	3.076991	1.626010
H	4.255810	1.545551	2.479734
H	5.600824	1.777936	1.366280
H	3.714236	-0.546642	-1.618077
H	-1.342471	1.780926	-0.861436
H	0.647909	-2.848120	0.032539
H	1.392248	-1.675732	1.117976
H	2.117229	-3.263617	0.885252
H	3.022142	-2.415607	-2.800046
H	1.357785	-2.858166	-2.405242
H	2.681351	-3.823232	-1.789084
H	-0.324646	-0.928357	-1.253271
H	-1.545032	-0.122940	-2.219556
H	-2.938601	2.631322	1.170604
H	-3.387248	1.439095	2.392040
H	-1.717503	2.004331	2.258034
H	-3.942576	-0.827923	2.402936
H	-4.091909	-2.138119	1.272951
H	-6.261357	-0.957521	1.462341
H	-6.684715	0.686351	-0.236124
H	-4.886811	0.849402	-0.600678

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	1.335997
O1	C12	1.432141
O2	C10	1.206775
O3	C18	1.212643
C4	C5	1.495159
C4	C6	1.505998
C4	C7	1.510143
C4	C8	1.512313
C5	C6	1.537064
C5	H23	1.086441
C5	C9	1.483694
C6	H24	1.084523
C6	C10	1.474299
C7	H26	1.091501
C7	H27	1.092138
C7	H25	1.085802
C8	H28	1.092005
C8	H30	1.091847
C8	H29	1.091154
C9	C11	1.336555
C9	H31	1.085815
C11	C13	1.499203
C11	C14	1.497534
C12	H32	1.093428
C12	C16	1.507155
C12	C15	1.524127
C13	H35	1.094119
C13	H34	1.089049
C13	H33	1.092309
C14	H38	1.093451
C14	H37	1.093518
C14	H36	1.090069
C15	H39	1.091251
C15	C18	1.510213
C15	H40	1.091870
C16	C19	1.481352
C16	C17	1.340820
C17	C20	1.489563
C17	C18	1.468555
C19	H43	1.091759
C19	H41	1.093314
C19	H42	1.088159
C20	H45	1.094097
C20	H44	1.094467
C20	C21	1.501108
C21	C22	1.327174
C21	H46	1.085903
C22	H48	1.083595
C22	H47	1.082546

Solvation input


CPCM Dielectric	-0.02980013Eh
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	-965.42421055	Eh
Nuclear Repulsion	1866.57444011	Eh
Electronic Energy	-2831.99865066	Eh
One Electron Energy	-5019.69881091	Eh
Two Electron Energy	2187.70016025	Eh
Potential Energy	-1926.42365272	Eh
Kinetic Energy	960.99944217	Eh
Virial Ratio	2.00460434
Dispersion correction	-0.025675778	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.10253	-9.73934	0.36319
y	0.70445	0.48434	1.18879
z	3.92395	-2.05071	1.87324
μ [Debye]			5.71432

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42421055	Eh
Final Single Point Energy	-965.44988633
CPCM Dielectric	-0.02980013	Eh
Nuclear Repulsion	1866.57444011	Eh
Dispersion correction	-0.025675778	Eh

Report data

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