Bioallethrin_CONF306_water

Title:	Bioallethrin_CONF306_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454068
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_CONF306_water
O	-0.082951	0.396449	0.599379
O	0.455651	-0.084179	2.717997
O	-3.762152	2.258262	-1.341251
C	2.101013	-1.691116	-0.072428
C	2.543479	-0.299727	-0.366232
C	1.993507	-0.626787	1.012898
C	3.136089	-2.757799	0.193297
C	0.870553	-2.228457	-0.762367
C	3.970388	0.080408	-0.522935
C	0.726294	-0.090124	1.535871
C	4.433342	1.326864	-0.395791
C	-1.367793	0.922467	0.955600
C	3.561032	2.491130	-0.038023
C	5.876468	1.653807	-0.625691
C	-1.743907	2.030583	-0.015973
C	-2.432913	-0.132561	0.777726
C	-3.391861	0.265951	-0.072948
C	-3.071639	1.599990	-0.587506
C	-2.365562	-1.424567	1.501012
C	-4.591305	-0.496054	-0.517596
C	-4.320394	-1.468537	-1.629989
C	-3.136422	-1.766064	-2.152041
H	1.855569	0.263493	-0.990218
H	2.731341	-0.728983	1.800644
H	3.493116	-3.189531	-0.743963
H	4.000799	-2.379211	0.737972
H	2.704129	-3.567000	0.784674
H	0.330682	-2.927555	-0.120463
H	0.177426	-1.451414	-1.078621
H	1.170437	-2.774532	-1.659081
H	4.669451	-0.706631	-0.790341
H	-1.350843	1.278599	1.987197
H	4.030314	3.102008	0.735909
H	2.575385	2.196792	0.319653
H	3.419474	3.145948	-0.901550
H	5.985803	2.407109	-1.410388
H	6.456486	0.778198	-0.916447
H	6.330121	2.079139	0.272997
H	-1.015781	2.125680	-0.824293
H	-1.825497	3.006415	0.463295
H	-3.262294	-2.021768	1.350201
H	-1.513301	-2.017469	1.161715
H	-2.232854	-1.263283	2.571792
H	-5.370252	0.198464	-0.844762
H	-5.030632	-1.042974	0.321842
H	-5.203705	-1.967727	-2.015632
H	-3.051077	-2.491912	-2.950165
H	-2.213514	-1.308200	-1.815203

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	1.433320
O1	C10	1.329905
O2	C10	1.212726
O3	C18	1.215838
C4	C6	1.523905
C4	C7	1.509902
C4	C5	1.489315
C4	C8	1.509564
C5	C6	1.520341
C5	C9	1.484967
C5	H23	1.086184
C6	C10	1.472188
C6	H24	1.084153
C7	H26	1.089827
C7	H27	1.091386
C7	H25	1.091933
C8	H30	1.091890
C8	H28	1.091897
C8	H29	1.088227
C9	C11	1.335719
C9	H31	1.086106
C11	C13	1.498145
C11	C14	1.497451
C12	C15	1.520966
C12	H32	1.091471
C12	C16	1.509703
C13	H33	1.091956
C13	H34	1.089067
C13	H35	1.092934
C14	H36	1.093237
C14	H37	1.089794
C14	H38	1.092863
C15	H40	1.090231
C15	H39	1.092059
C15	C18	1.508288
C16	C17	1.342401
C16	C19	1.482214
C17	C20	1.488969
C17	C18	1.465255
C19	H43	1.090960
C19	H42	1.092247
C19	H41	1.087898
C20	H44	1.093687
C20	C21	1.502176
C20	H45	1.093977
C21	C22	1.327724
C21	H46	1.085426
C22	H47	1.082193
C22	H48	1.083909

Solvation input


CPCM Dielectric	-0.03696621Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-965.41502115	Eh
Nuclear Repulsion	1852.38536219	Eh
Electronic Energy	-2817.80038335	Eh
One Electron Energy	-4990.47143741	Eh
Two Electron Energy	2172.67105406	Eh
Potential Energy	-1926.41763743	Eh
Kinetic Energy	961.00261627	Eh
Virial Ratio	2.00459146
Dispersion correction	-0.025477790	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.92534	-15.82447	1.10088
y	-8.68160	7.48736	-1.19424
z	-4.69578	4.80449	0.10870
μ [Debye]			4.13771

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41502115	Eh
Final Single Point Energy	-965.44049894
CPCM Dielectric	-0.03696621	Eh
Nuclear Repulsion	1852.38536219	Eh
Dispersion correction	-0.025477790	Eh

Report data

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