isoxaben_CONF11_octanol

Title:	isoxaben_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371512
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_CONF11_octanol
O	1.082353	1.938822	1.520839
O	-3.151023	0.610257	2.160325
O	-2.522945	-2.172083	1.238375
O	-1.699238	1.907726	-0.782400
N	2.262893	1.704053	0.859742
N	-0.950160	0.987049	1.969296
C	3.231761	-0.072109	-0.535951
C	3.729697	-1.357682	0.158066
C	2.626191	-0.476658	-1.896945
C	2.143781	0.533846	0.302896
C	4.386833	0.905390	-0.741701
C	4.360256	-1.167368	1.529121
C	1.960336	0.644461	-2.680514
C	0.887251	-0.054775	0.606080
C	0.275596	0.889569	1.358912
C	-2.138473	0.498901	1.502297
C	-2.121405	-0.159751	0.164383
C	-2.360576	-1.531202	0.071167
C	-1.916215	0.599363	-0.988383
C	-2.381904	-2.148877	-1.177326
C	-1.938107	-0.011155	-2.239297
C	-2.170377	-1.376348	-2.308302
C	-2.766441	-3.566613	1.226890
C	-1.529259	2.761023	-1.899391
H	2.891953	-2.056458	0.243051
H	4.452574	-1.835468	-0.510387
H	3.427496	-0.915881	-2.498690
H	5.165378	0.431994	-1.343449
H	4.840817	1.217780	0.198248
H	4.073070	1.811136	-1.260774
H	4.625636	-2.134278	1.959219
H	5.274472	-0.574585	1.486372
H	3.680986	-0.679408	2.230709
H	2.663904	1.428074	-2.963399
H	1.523838	0.255485	-3.601654
H	1.152907	1.111661	-2.114028
H	-0.996426	1.525404	2.828262
H	-2.555202	-3.210646	-1.281547
H	-1.781830	0.551412	-3.148848
H	-2.187916	-1.855604	-3.278643
H	-1.932101	-4.123346	0.793259
H	-3.684133	-3.816406	0.688894
H	-2.881276	-3.864477	2.266697
H	-0.651872	2.492682	-2.492275
H	-2.411182	2.764821	-2.544482
H	-1.384759	3.761706	-1.498563
H	0.519433	-1.021872	0.311845
H	1.898545	-1.278178	-1.736294

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	1.373259
O1	C15	1.333420
O2	C16	1.212707
O3	C23	1.415675
O3	C18	1.341442
O4	C19	1.342133
O4	C24	1.415866
N5	C10	1.301403
N6	C16	1.366918
N6	H37	1.014785
N6	C15	1.372789
C7	C8	1.543469
C7	C9	1.543593
C7	C11	1.527098
C7	C10	1.501515
C8	C12	1.521057
C8	H25	1.094224
C8	H26	1.094377
C9	H48	1.094400
C9	H27	1.094122
C9	C13	1.521266
C10	C14	1.420304
C11	H30	1.090073
C11	H29	1.089584
C11	H28	1.091942
C12	H32	1.090417
C12	H31	1.091021
C12	H33	1.091668
C13	H34	1.090450
C13	H36	1.091386
C13	H35	1.091023
C14	H47	1.075705
C14	C15	1.353759
C16	C17	1.491351
C17	C18	1.395267
C17	C19	1.395431
C18	C20	1.393094
C19	C21	1.392120
C20	H38	1.080855
C20	C22	1.385876
C21	C22	1.386529
C21	H39	1.080827
C22	H40	1.082384
C23	H41	1.092754
C23	H42	1.092701
C23	H43	1.087708
C24	H46	1.087617
C24	H44	1.092395
C24	H45	1.092678

Solvation input


CPCM Dielectric	-0.03643569Eh
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	-1110.85029251	Eh
Nuclear Repulsion	2242.26468328	Eh
Electronic Energy	-3353.11497579	Eh
One Electron Energy	-5969.25183224	Eh
Two Electron Energy	2616.13685645	Eh
Potential Energy	-2216.87549265	Eh
Kinetic Energy	1106.02520014	Eh
Virial Ratio	2.00436255
Dispersion correction	-0.027270158	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.38349	-23.69393	0.68956
y	-9.55173	7.65355	-1.89818
z	-15.96954	13.84193	-2.12761
μ [Debye]			7.45631

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.85029251	Eh
Final Single Point Energy	-1110.87756267
CPCM Dielectric	-0.03643569	Eh
Nuclear Repulsion	2242.26468328	Eh
Dispersion correction	-0.027270158	Eh

Report data

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