isoxaben_CONF16_octanol

Title:	isoxaben_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371500
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_CONF16_octanol
O	1.183368	0.886440	2.250749
O	-3.210724	1.471001	1.580424
O	-1.425343	-1.573603	1.633138
O	-2.838229	1.635041	-1.385850
N	2.377286	0.481096	1.707623
N	-0.973866	1.391945	1.686130
C	3.241844	-0.125228	-0.509877
C	2.710618	-1.348734	-1.286041
C	3.516499	0.997464	-1.532212
C	2.167309	0.335799	0.431674
C	4.521856	-0.488063	0.241053
C	2.278010	-2.531290	-0.432649
C	4.052430	2.298765	-0.956115
C	0.829316	0.668001	0.088601
C	0.274540	0.990419	1.280985
C	-2.174478	0.999954	1.162420
C	-2.138147	-0.019616	0.075095
C	-1.769668	-1.335292	0.358001
C	-2.521093	0.342517	-1.216585
C	-1.769183	-2.292537	-0.652810
C	-2.519689	-0.609633	-2.233598
C	-2.143497	-1.908593	-1.931112
C	-1.088799	-2.893893	2.017409
C	-3.257824	2.075667	-2.663534
H	1.867851	-1.032425	-1.908592
H	3.494052	-1.666527	-1.980477
H	4.226848	0.609068	-2.268603
H	5.288101	-0.799739	-0.471734
H	4.371393	-1.307342	0.943962
H	4.922666	0.350058	0.810431
H	3.103823	-2.953331	0.141146
H	1.490445	-2.258716	0.272241
H	1.882875	-3.329250	-1.063120
H	4.156695	3.045091	-1.745123
H	3.387279	2.720820	-0.200300
H	5.035356	2.174703	-0.500766
H	-1.021606	2.003732	2.494506
H	-1.487830	-3.318714	-0.463093
H	-2.800921	-0.358035	-3.246422
H	-2.142188	-2.649112	-2.720599
H	-1.920379	-3.585390	1.861550
H	-0.861935	-2.853838	3.080338
H	-0.209232	-3.263840	1.485786
H	-2.471671	1.960973	-3.413860
H	-4.156133	1.552666	-3.000406
H	-3.489541	3.133407	-2.560275
H	0.375077	0.669046	-0.886587
H	2.594077	1.201949	-2.084182

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	1.372855
O1	C15	1.333125
O2	C16	1.212608
O3	C18	1.342135
O3	C23	1.415659
O4	C19	1.341583
O4	C24	1.415163
N5	C10	1.301248
N6	H37	1.014906
N6	C15	1.372546
N6	C16	1.367259
C7	C10	1.501229
C7	C8	1.543243
C7	C11	1.527736
C7	C9	1.543062
C8	H26	1.094076
C8	H25	1.094476
C8	C12	1.521140
C9	C13	1.520689
C9	H48	1.094234
C9	H27	1.094403
C10	C14	1.420663
C11	H28	1.091943
C11	H29	1.089926
C11	H30	1.089627
C12	H31	1.090562
C12	H32	1.091524
C12	H33	1.091039
C13	H36	1.090357
C13	H34	1.091058
C13	H35	1.091702
C14	H47	1.075791
C14	C15	1.354071
C16	C17	1.491013
C17	C19	1.395072
C17	C18	1.395283
C18	C20	1.392141
C19	C21	1.393164
C20	H38	1.080829
C20	C22	1.386211
C21	H39	1.080836
C21	C22	1.385754
C22	H40	1.082432
C23	H42	1.087607
C23	H43	1.092301
C23	H41	1.092696
C24	H44	1.092786
C24	H46	1.087736
C24	H45	1.092690

Solvation input


CPCM Dielectric	-0.03628154Eh
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	-1110.85044563	Eh
Nuclear Repulsion	2240.05746406	Eh
Electronic Energy	-3350.90790969	Eh
One Electron Energy	-5964.82798493	Eh
Two Electron Energy	2613.92007524	Eh
Potential Energy	-2216.87968159	Eh
Kinetic Energy	1106.02923596	Eh
Virial Ratio	2.00435903
Dispersion correction	-0.027114771	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.27640	-23.68307	0.59333
y	-9.07008	7.78154	-1.28854
z	-16.40569	13.83508	-2.57061
μ [Debye]			7.46286

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.85044563	Eh
Final Single Point Energy	-1110.8775604
CPCM Dielectric	-0.03628154	Eh
Nuclear Repulsion	2240.05746406	Eh
Dispersion correction	-0.027114771	Eh

Report data

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