isoxaben_CONF130_octanol

Title:	isoxaben_CONF130_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371509
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
isoxaben_CONF130_octanol
O	1.197668	1.757463	0.498550
O	-0.700915	-1.753055	-0.478168
O	-2.611086	-1.904431	1.845974
O	-2.759472	0.666922	-1.999515
N	2.573125	1.763118	0.481657
N	-0.603424	0.425618	0.122691
C	4.387206	0.208012	-0.075630
C	4.740792	0.331506	-1.576028
C	5.302675	1.118304	0.760255
C	2.936653	0.573375	0.098656
C	4.584608	-1.256490	0.328043
C	4.671141	1.727664	-2.175109
C	5.188099	0.958144	2.270063
C	1.809879	-0.256704	-0.153199
C	0.759987	0.558091	0.124394
C	-1.269697	-0.725852	-0.176174
C	-2.754786	-0.616690	-0.071972
C	-3.409430	-1.276360	0.970266
C	-3.485868	0.081912	-1.033821
C	-4.798780	-1.233071	1.056259
C	-4.876181	0.125441	-0.954641
C	-5.504670	-0.533743	0.089883
C	-3.197684	-2.599368	2.931268
C	-3.428436	1.395095	-3.013621
H	5.753465	-0.063769	-1.705422
H	4.083029	-0.335424	-2.141895
H	6.333728	0.908152	0.458192
H	4.216500	-1.466051	1.332753
H	5.645459	-1.513376	0.301091
H	4.071210	-1.932901	-0.357520
H	3.682289	2.175887	-2.068320
H	5.394588	2.408447	-1.725221
H	4.893223	1.686746	-3.242946
H	5.508003	-0.028364	2.607391
H	5.822045	1.688640	2.775179
H	4.168909	1.116565	2.624637
H	-1.145057	1.237163	0.392967
H	-5.333702	-1.728132	1.854346
H	-5.470218	0.655119	-1.685870
H	-6.584708	-0.501371	0.153850
H	-3.760880	-1.931149	3.587345
H	-2.375044	-3.031113	3.496821
H	-3.851310	-3.406655	2.592131
H	-3.990673	2.238914	-2.606181
H	-2.654379	1.778605	-3.674366
H	-4.102199	0.760144	-3.593933
H	1.804155	-1.280928	-0.475181
H	5.122121	2.163321	0.501650

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	N5	1.375572
O1	C15	1.330432
O2	C16	1.212378
O3	C23	1.415944
O3	C18	1.341153
O4	C24	1.416390
O4	C19	1.342555
N5	C10	1.301665
N6	H37	1.012433
N6	C15	1.369833
N6	C16	1.363497
C7	C10	1.505978
C7	C11	1.531890
C7	C8	1.546437
C7	C9	1.537992
C8	H26	1.094373
C8	H25	1.094756
C8	C12	1.520857
C9	C13	1.522596
C9	H48	1.091575
C9	H27	1.094749
C10	C14	1.421999
C11	H29	1.091843
C11	H28	1.090349
C11	H30	1.091378
C12	H33	1.091453
C12	H31	1.090934
C12	H32	1.090523
C13	H35	1.091171
C13	H36	1.090673
C13	H34	1.090563
C14	H47	1.073657
C14	C15	1.357653
C16	C17	1.492737
C17	C18	1.396418
C17	C19	1.395593
C18	C20	1.392682
C19	C21	1.393246
C20	C22	1.386082
C20	H38	1.080819
C21	H39	1.080803
C21	C22	1.385840
C22	H40	1.082415
C23	H41	1.092769
C23	H42	1.087654
C23	H43	1.092682
C24	H45	1.087579
C24	H44	1.092771
C24	H46	1.092649

Solvation input


CPCM Dielectric	-0.03424749Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1110.85371229	Eh
Nuclear Repulsion	2088.91160335	Eh
Electronic Energy	-3199.76531564	Eh
One Electron Energy	-5663.43406521	Eh
Two Electron Energy	2463.66874957	Eh
Potential Energy	-2216.86547623	Eh
Kinetic Energy	1106.01176394	Eh
Virial Ratio	2.00437785
Dispersion correction	-0.021977661	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.69333	-27.92804	-2.23471
y	1.80086	-1.59173	0.20912
z	-0.45900	0.51268	0.05368
μ [Debye]			5.70664

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.85371229	Eh
Final Single Point Energy	-1110.87568995
CPCM Dielectric	-0.03424749	Eh
Nuclear Repulsion	2088.91160335	Eh
Dispersion correction	-0.021977661	Eh

Report data

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