Allethrin_CONF186_octanol

Title:	Allethrin_CONF186_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453317
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_CONF186_octanol
O	0.559404	-0.315440	0.428042
O	-0.836991	0.642688	1.881782
O	4.011360	2.641739	-0.049783
C	-2.776706	-1.528941	0.626752
C	-3.135347	-0.146492	0.170198
C	-1.702456	-0.626099	0.043012
C	-2.804409	-1.823213	2.106412
C	-3.160092	-2.722284	-0.214926
C	-3.931655	0.110819	-1.044319
C	-0.656869	-0.025859	0.891686
C	-4.893209	1.030136	-1.185734
C	1.687284	0.197074	1.145120
C	-5.640652	1.161251	-2.479332
C	-5.336270	1.982336	-0.116091
C	1.979603	1.662449	0.845180
C	2.892446	-0.555306	0.647821
C	3.846164	0.268711	0.188885
C	3.379727	1.658666	0.274086
C	2.925403	-2.036033	0.704955
C	5.170375	-0.099381	-0.385534
C	5.124127	-0.529022	-1.824197
C	4.039490	-0.675074	-2.574996
H	-3.286156	0.553604	0.984529
H	-1.366963	-0.904354	-0.950222
H	-2.623336	-0.945500	2.723470
H	-3.784939	-2.216760	2.382286
H	-2.062842	-2.580251	2.370550
H	-4.200508	-3.000954	-0.034504
H	-3.044345	-2.546913	-1.283663
H	-2.539502	-3.582990	0.042107
H	-3.710520	-0.517456	-1.902342
H	1.550861	0.016830	2.215262
H	-6.716342	1.037838	-2.325782
H	-5.505292	2.155746	-2.913379
H	-5.321530	0.426316	-3.218601
H	-4.682316	2.007186	0.754257
H	-5.398941	3.000086	-0.510373
H	-6.340859	1.727107	0.234787
H	1.928022	2.296624	1.731014
H	1.287492	2.078271	0.109187
H	2.607110	-2.394137	1.686362
H	3.916372	-2.434882	0.495172
H	2.234263	-2.465992	-0.023738
H	5.859028	0.746037	-0.296415
H	5.627944	-0.903480	0.199610
H	6.095566	-0.738919	-2.261934
H	4.120658	-0.997720	-3.605261
H	3.038796	-0.481963	-2.206898

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	1.431428
O1	C10	1.333470
O2	C10	1.208176
O3	C18	1.212553
C4	C5	1.499410
C4	C6	1.519832
C4	C7	1.508893
C4	C8	1.509793
C5	C9	1.474913
C5	H23	1.084441
C5	C6	1.516369
C6	H24	1.084664
C6	C10	1.474377
C7	H26	1.091982
C7	H25	1.088085
C7	H27	1.092152
C8	H29	1.089197
C8	H28	1.092096
C8	H30	1.091793
C9	C11	1.337807
C9	H31	1.086201
C11	C13	1.499753
C11	C14	1.499041
C12	C15	1.524053
C12	H32	1.093756
C12	C16	1.505257
C13	H34	1.093499
C13	H33	1.093580
C13	H35	1.090177
C14	H36	1.088935
C14	H37	1.093252
C14	H38	1.094283
C15	C18	1.512121
C15	H39	1.090661
C15	H40	1.092525
C16	C19	1.482195
C16	C17	1.341344
C17	C18	1.468604
C17	C20	1.489625
C19	H43	1.092489
C19	H42	1.088627
C19	H41	1.092112
C20	H44	1.094037
C20	C21	1.502159
C20	H45	1.094686
C21	H46	1.085985
C21	C22	1.327203
C22	H47	1.082652
C22	H48	1.083594

Solvation input


CPCM Dielectric	-0.03026130Eh
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	-965.43077128	Eh
Nuclear Repulsion	1785.51556757	Eh
Electronic Energy	-2750.94633884	Eh
One Electron Energy	-4857.26346506	Eh
Two Electron Energy	2106.31712622	Eh
Potential Energy	-1926.41899235	Eh
Kinetic Energy	960.98822107	Eh
Virial Ratio	2.00462290
Dispersion correction	-0.022180649	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.98753	20.13030	-0.85723
y	-10.31591	7.93051	-2.38540
z	-5.57310	5.52201	-0.05109
μ [Debye]			6.44415

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.43077128	Eh
Final Single Point Energy	-965.45295192
CPCM Dielectric	-0.0302613	Eh
Nuclear Repulsion	1785.51556757	Eh
Dispersion correction	-0.022180649	Eh

Report data

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