Bioallethrin_CONF218_octanol

Title:	Bioallethrin_CONF218_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453962
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_CONF218_octanol
O	-0.355698	0.419442	1.706832
O	-0.101953	0.032180	-0.480842
O	-3.957805	2.125722	-0.831498
C	2.454222	-1.472049	0.617617
C	2.833896	-0.198575	-0.076707
C	1.767815	-0.169103	0.999999
C	3.373210	-2.062335	1.660445
C	1.714901	-2.524988	-0.171361
C	4.119112	0.486627	0.159221
C	0.365530	0.097505	0.630850
C	4.914769	1.031973	-0.767292
C	-1.755614	0.670083	1.569172
C	4.638051	1.045535	-2.239777
C	6.201602	1.694820	-0.374722
C	-2.142062	1.905068	0.762209
C	-2.524930	-0.469702	0.947973
C	-3.418541	-0.027171	0.049882
C	-3.273641	1.423845	-0.116738
C	-2.290272	-1.861724	1.401133
C	-4.402877	-0.804546	-0.762853
C	-3.878022	-1.027701	-2.152020
C	-4.396313	-0.491445	-3.249206
H	2.436402	-0.117525	-1.082569
H	2.062514	0.229782	1.964719
H	3.835151	-1.311578	2.300261
H	2.822604	-2.747076	2.308556
H	4.174624	-2.632700	1.185835
H	1.059841	-3.112755	0.475977
H	1.112196	-2.116234	-0.979511
H	2.432324	-3.215479	-0.619832
H	4.440852	0.551274	1.194595
H	-2.082358	0.778470	2.606029
H	5.443763	0.546849	-2.785091
H	4.604423	2.071906	-2.614877
H	3.704769	0.561940	-2.521055
H	6.366476	1.673504	0.702658
H	6.221277	2.739333	-0.697564
H	7.055437	1.208751	-0.854849
H	-1.329075	2.284059	0.140687
H	-2.471679	2.731344	1.393490
H	-1.342111	-2.244629	1.014464
H	-2.229771	-1.913976	2.489853
H	-3.072976	-2.540356	1.066680
H	-5.353094	-0.266733	-0.806562
H	-4.604153	-1.767634	-0.287529
H	-2.997932	-1.660024	-2.229040
H	-3.967810	-0.679711	-4.225662
H	-5.267103	0.153347	-3.215708

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	1.334747
O1	C12	1.428823
O2	C10	1.207753
O3	C18	1.213093
C4	C7	1.510121
C4	C6	1.521525
C4	C5	1.499325
C4	C8	1.509226
C5	H23	1.084587
C5	C6	1.515484
C5	C9	1.475447
C6	H24	1.084731
C6	C10	1.474366
C7	H25	1.089215
C7	H27	1.092170
C7	H26	1.091826
C8	H28	1.092529
C8	H30	1.092062
C8	H29	1.087860
C9	C11	1.337497
C9	H31	1.086138
C11	C14	1.499805
C11	C13	1.498322
C12	H32	1.092512
C12	C15	1.525031
C12	C16	1.508922
C13	H33	1.093264
C13	H34	1.093283
C13	H35	1.088116
C14	H37	1.093445
C14	H36	1.090131
C14	H38	1.093535
C15	H40	1.090823
C15	C18	1.511487
C15	H39	1.091271
C16	C17	1.341992
C16	C19	1.482614
C17	C18	1.467721
C17	C20	1.494579
C19	H42	1.091651
C19	H41	1.093224
C19	H43	1.088589
C20	H45	1.092695
C20	H44	1.092733
C20	C21	1.501684
C21	H46	1.086427
C21	C22	1.326655
C22	H47	1.082832
C22	H48	1.084045

Solvation input


CPCM Dielectric	-0.03261379Eh
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	-965.42699029	Eh
Nuclear Repulsion	1820.55166959	Eh
Electronic Energy	-2785.97865988	Eh
One Electron Energy	-4927.92746524	Eh
Two Electron Energy	2141.94880535	Eh
Potential Energy	-1926.42090932	Eh
Kinetic Energy	960.99391903	Eh
Virial Ratio	2.00461301
Dispersion correction	-0.023263909	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.22026	-19.61492	1.60534
y	-9.87016	8.34315	-1.52702
z	-2.91678	4.95260	2.03582
μ [Debye]			7.64800

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42699029	Eh
Final Single Point Energy	-965.4502542
CPCM Dielectric	-0.03261379	Eh
Nuclear Repulsion	1820.55166959	Eh
Dispersion correction	-0.023263909	Eh

Report data

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