Bioallethrin_CONF10_octanol

Title:	Bioallethrin_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453924
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_CONF10_octanol
O	-0.408260	0.389035	1.668874
O	-0.160497	0.172586	-0.543021
O	-4.072568	2.332336	-0.637175
C	2.364435	-1.461938	0.407057
C	2.774934	-0.132016	-0.151020
C	1.701042	-0.190681	0.915535
C	3.271608	-2.168102	1.385951
C	1.613782	-2.416714	-0.488211
C	4.075752	0.488502	0.170898
C	0.306222	0.138269	0.570507
C	4.955528	0.995411	-0.699293
C	-1.802951	0.678582	1.564026
C	4.770669	1.028791	-2.185634
C	6.252433	1.578056	-0.222235
C	-2.181197	1.966087	0.838508
C	-2.617635	-0.401679	0.899526
C	-3.553735	0.116768	0.089098
C	-3.376528	1.569792	0.000260
C	-2.390098	-1.831465	1.215956
C	-4.623008	-0.603634	-0.658596
C	-4.207324	-1.146269	-1.994811
C	-2.993895	-1.090397	-2.528992
H	2.393862	0.060899	-1.148357
H	1.996098	0.104225	1.916773
H	2.710304	-2.905371	1.963332
H	4.064652	-2.699877	0.855703
H	3.744948	-1.490627	2.095448
H	2.323327	-3.073403	-0.995991
H	0.940837	-3.052853	0.091651
H	1.027569	-1.919022	-1.257650
H	4.337450	0.523210	1.224523
H	-2.111816	0.734543	2.610687
H	5.538100	0.426649	-2.679739
H	4.889132	2.046838	-2.565411
H	3.802019	0.662050	-2.519539
H	6.352198	1.532943	0.862400
H	6.350713	2.623823	-0.526100
H	7.103966	1.049567	-0.659821
H	-1.387382	2.339297	0.189579
H	-2.442095	2.774873	1.522028
H	-1.524617	-2.211670	0.666333
H	-2.181840	-1.977773	2.276961
H	-3.242517	-2.450774	0.940700
H	-5.476992	0.064731	-0.806658
H	-5.011572	-1.431266	-0.056684
H	-5.004511	-1.630844	-2.550984
H	-2.799905	-1.517519	-3.504829
H	-2.155234	-0.620360	-2.031328

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	1.334083
O1	C12	1.428283
O2	C10	1.207870
O3	C18	1.213371
C4	C7	1.509922
C4	C6	1.521425
C4	C5	1.499551
C4	C8	1.508835
C5	H23	1.084948
C5	C6	1.514670
C5	C9	1.476754
C6	H24	1.084668
C6	C10	1.474034
C7	H27	1.089224
C7	H26	1.092184
C7	H25	1.091786
C8	H29	1.092597
C8	H28	1.092033
C8	H30	1.087832
C9	H31	1.086193
C9	C11	1.337234
C11	C13	1.498164
C11	C14	1.499674
C12	H32	1.092716
C12	C15	1.525489
C12	C16	1.507393
C13	H34	1.093016
C13	H35	1.088244
C13	H33	1.093465
C14	H38	1.093568
C14	H37	1.093445
C14	H36	1.090147
C15	H40	1.090597
C15	C18	1.512787
C15	H39	1.091117
C16	C19	1.481954
C16	C17	1.342335
C17	C18	1.466483
C17	C20	1.490426
C19	H42	1.091105
C19	H41	1.093480
C19	H43	1.089003
C20	H44	1.094497
C20	H45	1.094648
C20	C21	1.500905
C21	C22	1.326982
C21	H46	1.086116
C22	H48	1.082569
C22	H47	1.082739

Solvation input


CPCM Dielectric	-0.03059298Eh
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	-965.42713413	Eh
Nuclear Repulsion	1833.95596492	Eh
Electronic Energy	-2799.38309905	Eh
One Electron Energy	-4954.62644876	Eh
Two Electron Energy	2155.24334971	Eh
Potential Energy	-1926.41931193	Eh
Kinetic Energy	960.99217780	Eh
Virial Ratio	2.00461498
Dispersion correction	-0.024237961	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.48362	-20.98238	1.50124
y	-11.21377	9.50624	-1.70753
z	-3.28013	5.16623	1.88609
μ [Debye]			7.50874

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42713413	Eh
Final Single Point Energy	-965.45137209
CPCM Dielectric	-0.03059298	Eh
Nuclear Repulsion	1833.95596492	Eh
Dispersion correction	-0.024237961	Eh

Report data

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