Bioallethrin_CONF14_octanol

Title:	Bioallethrin_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453936
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_CONF14_octanol
O	-0.428571	0.062637	0.939567
O	0.571363	-1.816883	0.239364
O	-4.945594	0.916729	1.464262
C	3.002431	-0.562856	1.809048
C	3.184373	-0.382544	0.333596
C	1.879918	0.044445	0.983563
C	3.691229	0.380366	2.765959
C	2.886928	-1.965611	2.352948
C	4.067835	0.642675	-0.255186
C	0.640872	-0.691962	0.674274
C	4.892424	0.452609	-1.290140
C	-1.741931	-0.446769	0.691938
C	5.041905	-0.857775	-2.010947
C	5.719775	1.577164	-1.835033
C	-2.704284	0.033902	1.767783
C	-2.292305	0.108469	-0.599331
C	-3.499600	0.668829	-0.422562
C	-3.876099	0.590275	0.994263
C	-1.546610	-0.049985	-1.870312
C	-4.412559	1.239741	-1.463128
C	-5.172846	0.159442	-2.173926
C	-5.146695	-0.040389	-3.485800
H	3.102924	-1.303683	-0.233480
H	1.741302	1.110432	1.126767
H	4.728687	0.076905	2.921531
H	3.696576	1.412817	2.418431
H	3.194395	0.366562	3.738068
H	2.493944	-2.678005	1.630947
H	3.874531	-2.320882	2.654195
H	2.246961	-1.993306	3.237581
H	4.022075	1.634240	0.185743
H	-1.715477	-1.537771	0.641355
H	4.896527	-1.723109	-1.365289
H	6.034886	-0.946220	-2.454457
H	4.324678	-0.939597	-2.832529
H	5.528886	2.519757	-1.321629
H	5.522045	1.728158	-2.900131
H	6.787432	1.356874	-1.750429
H	-2.261960	0.838299	2.361211
H	-3.014128	-0.750906	2.457852
H	-0.558249	0.411448	-1.808148
H	-1.385981	-1.108242	-2.089275
H	-2.069986	0.394692	-2.714241
H	-3.848179	1.835328	-2.183561
H	-5.117908	1.919736	-0.976682
H	-5.775294	-0.490969	-1.545783
H	-5.711256	-0.841203	-3.946626
H	-4.555314	0.582774	-4.147616

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	1.430290
O1	C10	1.335481
O2	C10	1.208067
O3	C18	1.212968
C4	C6	1.519959
C4	C5	1.497523
C4	C8	1.508937
C4	C7	1.509897
C5	C6	1.518677
C5	H23	1.084761
C5	C9	1.475887
C6	H24	1.084458
C6	C10	1.474174
C7	H26	1.089385
C7	H27	1.091801
C7	H25	1.092067
C8	H29	1.091937
C8	H30	1.092200
C8	H28	1.087762
C9	H31	1.086146
C9	C11	1.336863
C11	C14	1.498680
C11	C13	1.503002
C12	C16	1.509495
C12	H32	1.092494
C12	C15	1.521384
C13	H33	1.089409
C13	H34	1.091116
C13	H35	1.093666
C14	H36	1.090185
C14	H38	1.093424
C14	H37	1.093769
C15	H40	1.090010
C15	C18	1.510309
C15	H39	1.093097
C16	C17	1.342688
C16	C19	1.482080
C17	C20	1.497402
C17	C18	1.468099
C19	H42	1.092545
C19	H41	1.092539
C19	H43	1.088061
C20	H45	1.093865
C20	H44	1.091912
C20	C21	1.500105
C21	H46	1.086527
C21	C22	1.327264
C22	H47	1.082771
C22	H48	1.084465

Solvation input


CPCM Dielectric	-0.02811220Eh
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	-965.42923829	Eh
Nuclear Repulsion	1771.22208750	Eh
Electronic Energy	-2736.65132579	Eh
One Electron Energy	-4828.51200346	Eh
Two Electron Energy	2091.86067766	Eh
Potential Energy	-1926.41055759	Eh
Kinetic Energy	960.98131930	Eh
Virial Ratio	2.00462852
Dispersion correction	-0.021839430	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.09004	-22.06572	2.02432
y	-0.18515	0.45789	0.27274
z	-8.05595	7.40019	-0.65576
μ [Debye]			5.45290

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42923829	Eh
Final Single Point Energy	-965.45107772
CPCM Dielectric	-0.0281122	Eh
Nuclear Repulsion	1771.2220875	Eh
Dispersion correction	-0.021839430	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License