isoxaben_CONF148_octanol

Title:	isoxaben_CONF148_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371503
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_CONF148_octanol
O	0.491270	-0.337474	0.550270
O	-2.959587	1.583927	1.742747
O	-2.815320	-1.263399	2.489248
O	-1.726644	0.781580	-1.518837
N	1.724323	-0.620865	0.009913
N	-0.794917	1.495041	1.187985
C	3.690537	0.617277	-0.773470
C	3.615476	1.432094	-2.082126
C	4.589352	1.391334	0.213393
C	2.309841	0.523401	-0.189765
C	4.275621	-0.767723	-1.043642
C	2.724800	0.853828	-3.170848
C	4.716931	0.788499	1.603974
C	1.469057	1.601490	0.194404
C	0.350210	0.979874	0.638896
C	-2.067185	0.989058	1.174978
C	-2.305348	-0.289050	0.448772
C	-2.732596	-1.412341	1.158796
C	-2.156824	-0.350043	-0.937177
C	-3.012782	-2.596747	0.481494
C	-2.445218	-1.526770	-1.621377
C	-2.867465	-2.629971	-0.896094
C	-3.214096	-2.368129	3.279326
C	-1.468834	0.778387	-2.910702
H	3.276487	2.445222	-1.845427
H	4.635107	1.538973	-2.464632
H	5.581931	1.473465	-0.239576
H	3.674145	-1.344307	-1.746051
H	4.363917	-1.365064	-0.136303
H	5.275763	-0.665585	-1.469799
H	3.066310	-0.123719	-3.512598
H	1.689620	0.746521	-2.840760
H	2.717213	1.511904	-4.040716
H	5.360066	1.411847	2.226540
H	3.753238	0.715490	2.110890
H	5.158158	-0.208407	1.586346
H	-0.703186	2.423976	1.581595
H	-3.336620	-3.485273	1.004809
H	-2.345954	-1.597827	-2.695238
H	-3.089430	-3.548852	-1.423321
H	-2.514962	-3.203605	3.195037
H	-4.218988	-2.712393	3.023199
H	-3.218923	-2.019990	4.309861
H	-0.720322	0.031581	-3.185075
H	-2.377924	0.604577	-3.491619
H	-1.085420	1.766797	-3.153270
H	1.658724	2.659556	0.135126
H	4.215090	2.415862	0.302055

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	1.375760
O1	C15	1.327840
O2	C16	1.213512
O3	C18	1.341316
O3	C23	1.415512
O4	C19	1.343113
O4	C24	1.415544
N5	C10	1.300787
N6	H37	1.013047
N6	C15	1.370479
N6	C16	1.369253
C7	C10	1.501947
C7	C11	1.527593
C7	C8	1.543419
C7	C9	1.543027
C8	H25	1.094243
C8	H26	1.094249
C8	C12	1.520859
C9	C13	1.520987
C9	H27	1.094139
C9	H48	1.094345
C10	C14	1.420134
C11	H28	1.089771
C11	H30	1.091937
C11	H29	1.089897
C12	H33	1.090776
C12	H32	1.091820
C12	H31	1.090422
C13	H34	1.090768
C13	H35	1.091329
C13	H36	1.090327
C14	H47	1.076564
C14	C15	1.354916
C16	C17	1.489180
C17	C19	1.395218
C17	C18	1.395872
C18	C20	1.392860
C19	C21	1.391398
C20	C22	1.385630
C20	H38	1.080837
C21	C22	1.386139
C21	H39	1.080777
C22	H40	1.082395
C23	H41	1.092663
C23	H43	1.087762
C23	H42	1.092670
C24	H46	1.087566
C24	H44	1.092369
C24	H45	1.092758

Solvation input


CPCM Dielectric	-0.03864249Eh
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	-1110.84928613	Eh
Nuclear Repulsion	2203.37123442	Eh
Electronic Energy	-3314.22052055	Eh
One Electron Energy	-5892.45101760	Eh
Two Electron Energy	2578.23049706	Eh
Potential Energy	-2216.88948195	Eh
Kinetic Energy	1106.04019583	Eh
Virial Ratio	2.00434802
Dispersion correction	-0.025237593	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.97086	-27.64048	1.33039
y	-0.48695	0.59340	0.10645
z	-12.12148	10.84487	-1.27660
μ [Debye]			4.69440

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.84928613	Eh
Final Single Point Energy	-1110.87452372
CPCM Dielectric	-0.03864249	Eh
Nuclear Repulsion	2203.37123442	Eh
Dispersion correction	-0.025237593	Eh

Report data

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