isoxaben_CONF84_octanol

Title:	isoxaben_CONF84_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371474
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_CONF84_octanol
O	1.109093	1.924417	1.724982
O	-3.223968	0.831600	2.114373
O	-2.608620	-2.032358	1.455233
O	-1.734428	1.849377	-0.905736
N	2.315350	1.655398	1.123692
N	-1.013064	1.136561	1.947120
C	3.242474	-0.046407	-0.386017
C	3.503917	-1.460235	0.181477
C	2.736112	-0.141593	-1.839944
C	2.144397	0.560871	0.442696
C	4.512272	0.800226	-0.308862
C	4.626591	-2.243920	-0.483111
C	2.338065	1.185022	-2.470569
C	0.822958	0.059772	0.590089
C	0.233280	0.975120	1.397845
C	-2.202514	0.641890	1.489276
C	-2.175300	-0.126707	0.213193
C	-2.417506	-1.500472	0.238691
C	-1.949971	0.528315	-0.997704
C	-2.414452	-2.227706	-0.949808
C	-1.949406	-0.191889	-2.188843
C	-2.180056	-1.558215	-2.140149
C	-2.868266	-3.419947	1.561779
C	-1.505951	2.589854	-2.090980
H	3.726141	-1.366636	1.248959
H	2.580417	-2.042718	0.113742
H	3.517817	-0.601910	-2.449220
H	4.332042	1.843295	-0.567423
H	5.264608	0.420585	-1.001065
H	4.945054	0.783911	0.692961
H	4.453124	-2.402312	-1.548033
H	5.595290	-1.756246	-0.370676
H	4.711362	-3.229827	-0.023390
H	1.959499	1.025411	-3.481272
H	1.551711	1.689951	-1.906102
H	3.181501	1.872096	-2.548222
H	-1.071151	1.725358	2.771799
H	-2.587442	-3.294489	-0.962751
H	-1.777077	0.287479	-3.142077
H	-2.177921	-2.121667	-3.064290
H	-3.009275	-3.623464	2.620877
H	-2.031323	-4.020876	1.197829
H	-3.776803	-3.706800	1.026743
H	-0.622369	2.239609	-2.629045
H	-2.369319	2.559657	-2.760125
H	-1.340038	3.618801	-1.780208
H	0.407622	-0.837088	0.167118
H	1.882806	-0.826348	-1.874477

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	1.374401
O1	C15	1.332378
O2	C16	1.212479
O3	C18	1.341418
O3	C23	1.415688
O4	C24	1.416090
O4	C19	1.341686
N5	C10	1.300373
N6	H37	1.014964
N6	C15	1.371546
N6	C16	1.367155
C7	C8	1.545740
C7	C9	1.542520
C7	C11	1.528112
C7	C10	1.503770
C8	H25	1.094377
C8	H26	1.093950
C8	C12	1.521919
C9	H27	1.092782
C9	H48	1.094629
C9	C13	1.521853
C10	C14	1.420924
C11	H28	1.089647
C11	H30	1.091428
C11	H29	1.090542
C12	H31	1.090522
C12	H32	1.090342
C12	H33	1.091120
C13	H36	1.090635
C13	H35	1.091755
C13	H34	1.091013
C14	H47	1.075066
C14	C15	1.355748
C16	C17	1.489923
C17	C18	1.395186
C17	C19	1.395026
C18	C20	1.393344
C19	C21	1.391943
C20	C22	1.385666
C20	H38	1.080796
C21	H39	1.080808
C21	C22	1.386513
C22	H40	1.082367
C23	H42	1.092725
C23	H41	1.087654
C23	H43	1.092697
C24	H46	1.087584
C24	H44	1.092201
C24	H45	1.092736

Solvation input


CPCM Dielectric	-0.03588719Eh
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	-1110.84934760	Eh
Nuclear Repulsion	2225.01945435	Eh
Electronic Energy	-3335.86880195	Eh
One Electron Energy	-5934.60822526	Eh
Two Electron Energy	2598.73942331	Eh
Potential Energy	-2216.87746888	Eh
Kinetic Energy	1106.02812127	Eh
Virial Ratio	2.00435904
Dispersion correction	-0.026446447	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.80546	-25.20210	0.60336
y	-11.08141	9.10946	-1.97194
z	-18.92145	16.70904	-2.21241
μ [Debye]			7.68757

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.8493476	Eh
Final Single Point Energy	-1110.87579405
CPCM Dielectric	-0.03588719	Eh
Nuclear Repulsion	2225.01945435	Eh
Dispersion correction	-0.026446447	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License