Bioallethrin_CONF192_octanol

Title:	Bioallethrin_CONF192_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453949
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_CONF192_octanol
O	-0.237806	-0.052148	0.872313
O	0.680193	-1.986558	0.209211
O	-4.752176	1.017191	1.023503
C	3.080234	-0.928219	1.969146
C	3.369718	-0.765970	0.518318
C	2.059460	-0.234894	1.074581
C	3.773219	-0.026557	2.962305
C	2.808344	-2.308587	2.514683
C	4.395861	0.174843	-0.000720
C	0.796093	-0.875994	0.672519
C	4.353242	0.751895	-1.204522
C	-1.556187	-0.474319	0.517018
C	3.231994	0.542682	-2.174854
C	5.438368	1.671880	-1.673182
C	-2.573150	0.063703	1.512871
C	-1.969849	0.104949	-0.814712
C	-3.168258	0.705684	-0.738110
C	-3.661660	0.647475	0.643702
C	-1.122835	-0.083223	-2.016870
C	-3.999563	1.289574	-1.835922
C	-4.945346	0.254972	-2.376041
C	-6.264710	0.281191	-2.227563
H	3.245917	-1.675915	-0.064050
H	1.993942	0.838803	1.210909
H	3.913658	0.987165	2.586598
H	3.193555	0.043456	3.884800
H	4.756655	-0.424650	3.221920
H	2.385592	-2.986417	1.776258
H	3.741925	-2.752817	2.866535
H	2.124898	-2.267537	3.365670
H	5.247579	0.380015	0.641839
H	-1.595739	-1.565168	0.466697
H	2.482760	-0.164859	-1.822925
H	3.612450	0.175977	-3.131864
H	2.726057	1.488351	-2.389044
H	5.901856	1.298428	-2.590224
H	6.223424	1.798863	-0.927694
H	5.037201	2.660558	-1.912181
H	-2.143247	0.862832	2.122850
H	-2.963749	-0.695260	2.191266
H	-1.561217	0.367395	-2.905513
H	-0.131873	0.355758	-1.874180
H	-0.970117	-1.146789	-2.214355
H	-3.355828	1.658080	-2.638654
H	-4.559231	2.147820	-1.456685
H	-4.483714	-0.576515	-2.902849
H	-6.892337	-0.503098	-2.634839
H	-6.768227	1.088215	-1.705876

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	1.429193
O1	C10	1.337007
O2	C10	1.208900
O3	C18	1.212503
C4	C8	1.508957
C4	C7	1.509830
C4	C5	1.488297
C4	C6	1.524115
C5	H23	1.087419
C5	C6	1.519291
C5	C9	1.485765
C6	H24	1.084298
C6	C10	1.472671
C7	H26	1.091746
C7	H27	1.092257
C7	H25	1.090189
C8	H29	1.092114
C8	H30	1.092228
C8	H28	1.087862
C9	H31	1.086463
C9	C11	1.335644
C11	C14	1.497836
C11	C13	1.497502
C12	H32	1.092725
C12	C15	1.521645
C12	C16	1.510024
C13	H34	1.093201
C13	H35	1.093682
C13	H33	1.088954
C14	H37	1.090041
C14	H38	1.093407
C14	H36	1.093277
C15	H40	1.090327
C15	C18	1.510331
C15	H39	1.093388
C16	C19	1.482574
C16	C17	1.342734
C17	C18	1.468414
C17	C20	1.495723
C19	H43	1.092472
C19	H41	1.088541
C19	H42	1.093193
C20	C21	1.502210
C20	H44	1.092964
C20	H45	1.092536
C21	C22	1.327951
C21	H46	1.087199
C22	H48	1.084885
C22	H47	1.083927

Solvation input


CPCM Dielectric	-0.02892923Eh
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	-965.42823200	Eh
Nuclear Repulsion	1796.49574232	Eh
Electronic Energy	-2761.92397431	Eh
One Electron Energy	-4879.07369031	Eh
Two Electron Energy	2117.14971600	Eh
Potential Energy	-1926.39981771	Eh
Kinetic Energy	960.97158571	Eh
Virial Ratio	2.00463765
Dispersion correction	-0.023152889	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.71228	-17.61795	2.09433
y	1.73088	-1.39189	0.33899
z	-5.94796	5.27962	-0.66833
μ [Debye]			5.65389

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.428232	Eh
Final Single Point Energy	-965.45138488
CPCM Dielectric	-0.02892923	Eh
Nuclear Repulsion	1796.49574232	Eh
Dispersion correction	-0.023152889	Eh

Report data

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