Bioallethrin_CONF217_octanol

Title:	Bioallethrin_CONF217_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453961
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_CONF217_octanol
O	-0.526695	0.010477	0.347369
O	0.655087	1.829764	0.873338
O	-4.659232	1.694249	-0.842917
C	2.638134	0.550411	-1.224731
C	3.156823	0.326230	0.163467
C	1.729036	-0.047110	-0.160754
C	3.062214	-0.390714	-2.325475
C	2.440706	1.969088	-1.697665
C	4.124573	-0.751719	0.478446
C	0.604636	0.715324	0.410020
C	5.414408	-0.576818	0.780783
C	-1.716109	0.607214	0.869595
C	6.093285	0.757515	0.830633
C	6.298313	-1.746148	1.093148
C	-2.359341	1.622245	-0.068199
C	-2.733674	-0.491841	1.017742
C	-3.896169	-0.180361	0.425616
C	-3.774304	1.118995	-0.246112
C	-2.398959	-1.729362	1.762016
C	-5.145489	-0.988525	0.373519
C	-5.180764	-2.007069	-0.729099
C	-4.197643	-2.296898	-1.571969
H	3.260133	1.235887	0.747643
H	1.529995	-1.106396	-0.284587
H	2.357678	-0.349561	-3.158554
H	4.045079	-0.110380	-2.710893
H	3.121156	-1.427854	-1.996112
H	1.615422	2.038190	-2.409751
H	2.246499	2.669086	-0.887875
H	3.342848	2.309568	-2.210445
H	3.741765	-1.768163	0.450394
H	-1.502547	1.042570	1.850569
H	6.921533	0.790156	0.117554
H	6.531831	0.935011	1.816270
H	5.433196	1.592805	0.603188
H	6.724231	-1.660047	2.096571
H	7.145077	-1.795175	0.403101
H	5.763400	-2.694314	1.036379
H	-1.861287	1.644243	-1.040914
H	-2.353398	2.639597	0.323782
H	-3.283145	-2.318952	1.998602
H	-1.729016	-2.361415	1.174027
H	-1.876441	-1.497700	2.692226
H	-6.007263	-0.323933	0.260041
H	-5.305064	-1.503835	1.325933
H	-6.118217	-2.548855	-0.811602
H	-4.327040	-3.057617	-2.331325
H	-3.237690	-1.794641	-1.550039

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	1.334408
O1	C12	1.429518
O2	C10	1.207967
O3	C18	1.212514
C4	C6	1.521689
C4	C8	1.508406
C4	C5	1.498796
C4	C7	1.509039
C5	C6	1.510986
C5	H23	1.086007
C5	C9	1.482473
C6	H24	1.084914
C6	C10	1.473555
C7	H27	1.089777
C7	H25	1.091827
C7	H26	1.092318
C8	H30	1.092122
C8	H29	1.087876
C8	H28	1.092216
C9	H31	1.086502
C9	C11	1.336291
C11	C14	1.498730
C11	C13	1.497933
C12	H32	1.094282
C12	C15	1.524301
C12	C16	1.505094
C13	H33	1.093408
C13	H35	1.088650
C13	H34	1.093301
C14	H38	1.090125
C14	H36	1.093470
C14	H37	1.093425
C15	H40	1.090270
C15	H39	1.093031
C15	C18	1.512294
C16	C19	1.482375
C16	C17	1.341278
C17	C18	1.467786
C17	C20	1.488840
C19	H43	1.091780
C19	H42	1.092724
C19	H41	1.088749
C20	H44	1.094173
C20	C21	1.501480
C20	H45	1.094578
C21	H46	1.085890
C21	C22	1.327011
C22	H47	1.082617
C22	H48	1.083629

Solvation input


CPCM Dielectric	-0.03006062Eh
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	-965.43031011	Eh
Nuclear Repulsion	1782.27064783	Eh
Electronic Energy	-2747.70095794	Eh
One Electron Energy	-4850.75115785	Eh
Two Electron Energy	2103.05019991	Eh
Potential Energy	-1926.42495676	Eh
Kinetic Energy	960.99464665	Eh
Virial Ratio	2.00461570
Dispersion correction	-0.022582894	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.18126	-22.64813	1.53313
y	-9.15365	7.25933	-1.89432
z	-2.79670	3.54085	0.74414
μ [Debye]			6.47669

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.43031011	Eh
Final Single Point Energy	-965.452893
CPCM Dielectric	-0.03006062	Eh
Nuclear Repulsion	1782.27064783	Eh
Dispersion correction	-0.022582894	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License