isoxaben_CONF285_octanol

Title:	isoxaben_CONF285_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/294412
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24N2O4
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

48
isoxaben_CONF285_octanol
O	1.406170	0.297835	-1.903777
O	-0.881557	-0.128330	1.461591
O	-2.526264	-2.491933	1.350261
O	-2.837992	1.331388	-1.266676
N	2.739204	0.583495	-1.731649
N	-0.481825	-0.246582	-0.758489
C	4.334752	0.816596	0.108189
C	4.388366	2.291281	0.567770
C	4.594751	-0.161556	1.271715
C	2.962763	0.529740	-0.449955
C	5.388537	0.623725	-0.985083
C	3.465666	2.689607	1.709200
C	5.929114	0.006816	1.984012
C	1.778499	0.198500	0.265694
C	0.850340	0.068324	-0.716228
C	-1.298231	-0.293723	0.334592
C	-2.728662	-0.591031	0.031260
C	-3.331312	-1.710358	0.618231
C	-3.490209	0.270174	-0.766514
C	-4.682460	-1.969440	0.401132
C	-4.841500	0.013024	-0.984821
C	-5.412656	-1.101804	-0.394346
C	-3.073019	-3.623997	2.000349
C	-3.524416	2.218135	-2.130689
H	5.420585	2.514073	0.851521
H	4.178293	2.922236	-0.301009
H	3.797356	-0.073464	2.013263
H	6.382937	0.850306	-0.600784
H	5.215635	1.283923	-1.834808
H	5.401911	-0.401940	-1.356949
H	3.654732	2.114522	2.616917
H	3.616991	3.740732	1.959391
H	2.412337	2.570741	1.453977
H	6.044529	0.999813	2.421378
H	6.005619	-0.712307	2.800936
H	6.780579	-0.167072	1.325307
H	-0.887086	-0.392026	-1.674039
H	-5.169660	-2.830976	0.835161
H	-5.450912	0.666358	-1.592876
H	-6.463132	-1.302868	-0.560651
H	-3.858016	-3.348074	2.708521
H	-2.254425	-4.083617	2.549480
H	-3.469211	-4.352459	1.288694
H	-4.352085	2.721143	-1.625250
H	-2.797626	2.966314	-2.438374
H	-3.901426	1.709498	-3.020847
H	1.656781	0.066848	1.324142
H	4.525201	-1.182241	0.882796

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	1.374121
O1	C15	1.331125
O2	C16	1.212889
O3	C23	1.415318
O3	C18	1.339713
O4	C24	1.415633
O4	C19	1.342283
N5	C10	1.302155
N6	C15	1.369531
N6	C16	1.365125
N6	H37	1.011742
C7	C8	1.545569
C7	C9	1.542133
C7	C11	1.530655
C7	C10	1.508696
C8	C12	1.520823
C8	H26	1.094080
C8	H25	1.093447
C9	C13	1.521920
C9	H48	1.094483
C9	H27	1.092471
C10	C14	1.422798
C11	H30	1.091078
C11	H28	1.089888
C11	H29	1.089857
C12	H31	1.091063
C12	H32	1.091036
C12	H33	1.090307
C13	H34	1.091170
C13	H35	1.091034
C13	H36	1.090469
C14	C15	1.357422
C14	H47	1.073527
C16	C17	1.492158
C17	C18	1.400220
C17	C19	1.399311
C18	C20	1.392787
C19	C21	1.392757
C20	C22	1.385194
C20	H38	1.080736
C21	C22	1.384818
C21	H39	1.080722
C22	H40	1.082397
C23	H43	1.092739
C23	H41	1.092640
C23	H42	1.087608
C24	H44	1.092484
C24	H46	1.092350
C24	H45	1.087504

Solvation input


CPCM Dielectric	-0.03472916Eh
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	-1110.85231629	Eh
Nuclear Repulsion	2088.60838411	Eh
Electronic Energy	-3199.46070040	Eh
One Electron Energy	-5662.77462842	Eh
Two Electron Energy	2463.31392802	Eh
Potential Energy	-2216.86560985	Eh
Kinetic Energy	1106.01329357	Eh
Virial Ratio	2.00437519
Dispersion correction	-0.022062181	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.02207	-27.23527	-2.21321
y	5.98143	-6.63100	-0.64957
z	9.12237	-9.54646	-0.42409
μ [Debye]			5.96109

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.85231629	Eh
CPCM Dielectric	-0.03472916	Eh
Nuclear Repulsion	2088.60838411	Eh
Dispersion correction	-0.022062181	Eh

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