Bioallethrin_CONF334_octanol

Title:	Bioallethrin_CONF334_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453985
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Bioallethrin_CONF334_octanol
O	-0.090341	0.291917	0.786117
O	0.364129	-0.080627	2.944801
O	-3.654980	2.004870	-1.450173
C	2.249059	-1.596321	0.212786
C	2.661789	-0.168755	0.028558
C	2.012546	-0.600729	1.337174
C	3.291557	-2.652709	0.496484
C	1.106846	-2.129259	-0.620513
C	4.069707	0.272727	0.035571
C	0.692126	-0.116254	1.781081
C	4.576298	1.331142	-0.607006
C	-1.400297	0.803755	1.054654
C	3.788200	2.278945	-1.458730
C	6.036308	1.659431	-0.510123
C	-1.737161	1.878440	0.030933
C	-2.438820	-0.275336	0.851163
C	-3.350125	0.079896	-0.068412
C	-3.013341	1.399743	-0.618567
C	-2.388880	-1.530979	1.639140
C	-4.527499	-0.689806	-0.575208
C	-4.178055	-1.389071	-1.857392
C	-4.658956	-1.063014	-3.050427
H	2.005352	0.392682	-0.625706
H	2.688023	-0.717148	2.177571
H	2.822791	-3.538331	0.929896
H	3.788409	-2.961078	-0.425820
H	4.059810	-2.321154	1.193821
H	0.419676	-1.359700	-0.964127
H	1.508874	-2.620862	-1.509109
H	0.532339	-2.877768	-0.069906
H	4.754862	-0.323038	0.631866
H	-1.445772	1.186568	2.076466
H	3.909272	3.304301	-1.098223
H	2.720525	2.067129	-1.489464
H	4.157322	2.269947	-2.488488
H	6.188122	2.649141	-0.069949
H	6.499105	1.690481	-1.500527
H	6.584930	0.936376	0.093921
H	-0.955857	1.977936	-0.725937
H	-1.878638	2.862410	0.480100
H	-3.255012	-2.164517	1.457123
H	-1.498155	-2.114425	1.392141
H	-2.337725	-1.315685	2.708114
H	-5.367859	-0.010944	-0.737485
H	-4.847002	-1.421368	0.170360
H	-3.457300	-2.197871	-1.773164
H	-4.358601	-1.595169	-3.944363
H	-5.372527	-0.257251	-3.179271

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	1.431808
O1	C10	1.329967
O2	C10	1.209585
O3	C18	1.212208
C4	C7	1.511040
C4	C5	1.497408
C4	C8	1.510980
C4	C6	1.520326
C5	C6	1.523350
C5	H23	1.083597
C5	C9	1.475530
C6	C10	1.474883
C6	H24	1.084477
C7	H25	1.091748
C7	H27	1.089229
C7	H26	1.092061
C8	H30	1.092471
C8	H29	1.092201
C8	H28	1.087426
C9	C11	1.337827
C9	H31	1.086251
C11	C14	1.499596
C11	C13	1.498287
C12	C15	1.521982
C12	H32	1.092114
C12	C16	1.511415
C13	H33	1.093608
C13	H34	1.088917
C13	H35	1.093953
C14	H36	1.093767
C14	H38	1.090259
C14	H37	1.093639
C15	H40	1.090855
C15	H39	1.092331
C15	C18	1.509847
C16	C19	1.483254
C16	C17	1.342492
C17	C18	1.469044
C17	C20	1.495156
C19	H43	1.091638
C19	H42	1.093073
C19	H41	1.088432
C20	H45	1.092308
C20	C21	1.501692
C20	H44	1.092425
C21	H46	1.086618
C21	C22	1.326993
C22	H48	1.083992
C22	H47	1.082831

Solvation input


CPCM Dielectric	-0.03110198Eh
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	-965.42713013	Eh
Nuclear Repulsion	1819.69197164	Eh
Electronic Energy	-2785.11910177	Eh
One Electron Energy	-4925.23973075	Eh
Two Electron Energy	2140.12062899	Eh
Potential Energy	-1926.40745335	Eh
Kinetic Energy	960.98032322	Eh
Virial Ratio	2.00462737
Dispersion correction	-0.023448033	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.91747	-15.74753	1.16994
y	-7.64531	6.52368	-1.12162
z	-7.31757	7.43693	0.11936
μ [Debye]			4.13076

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42713013	Eh
Final Single Point Energy	-965.45057816
CPCM Dielectric	-0.03110198	Eh
Nuclear Repulsion	1819.69197164	Eh
Dispersion correction	-0.023448033	Eh

Report data

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