isoxaben_CONF449_octanol

Title:	isoxaben_CONF449_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371486
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_CONF449_octanol
O	1.748674	-1.593842	0.257412
O	-1.074791	1.337963	-0.277638
O	-2.358349	-1.129039	2.220503
O	-3.045976	0.368523	-2.183044
N	3.070465	-1.209813	0.231449
N	-0.365426	-0.784275	0.048174
C	4.343016	0.863808	-0.077941
C	4.378060	1.590604	-1.438376
C	4.322895	1.936920	1.031179
C	3.070744	0.070951	0.008655
C	5.570523	-0.032880	0.075114
C	4.301235	0.695816	-2.666497
C	4.209416	1.411572	2.454156
C	1.748502	0.578508	-0.120852
C	0.979883	-0.526446	0.047644
C	-1.331998	0.168298	-0.086366
C	-2.729902	-0.346896	0.005514
C	-3.205623	-0.937295	1.173442
C	-3.590691	-0.181780	-1.089613
C	-4.528145	-1.348966	1.271624
C	-4.912306	-0.605365	-0.997864
C	-5.364005	-1.180966	0.181751
C	-2.276799	-0.043588	3.137783
C	-3.847264	0.538255	-3.337751
H	3.557946	2.313938	-1.471577
H	5.299150	2.180097	-1.474990
H	5.237205	2.529935	0.934534
H	5.628585	-0.792698	-0.703969
H	5.587697	-0.555683	1.030827
H	6.475971	0.573535	0.013774
H	5.150323	0.015490	-2.737681
H	3.391255	0.093633	-2.679855
H	4.297876	1.301069	-3.573667
H	4.153193	2.241506	3.158866
H	3.312686	0.807367	2.598500
H	5.067959	0.804464	2.741903
H	-0.645351	-1.743655	0.203287
H	-4.886347	-1.804173	2.185728
H	-5.594614	-0.499682	-1.829753
H	-6.394237	-1.506353	0.244100
H	-1.565602	-0.332558	3.909227
H	-3.243761	0.159701	3.605396
H	-1.921067	0.871946	2.657789
H	-4.687128	1.212835	-3.155342
H	-3.202415	0.981298	-4.093195
H	-4.225985	-0.414126	-3.716317
H	1.447108	1.591429	-0.311889
H	3.495785	2.626418	0.837899

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	1.376693
O1	C15	1.332057
O2	C16	1.212789
O3	C18	1.360506
O3	C23	1.423466
O4	C19	1.339828
O4	C24	1.415705
N5	C10	1.299998
N6	H37	1.011350
N6	C15	1.369793
N6	C16	1.363729
C7	C8	1.542804
C7	C9	1.543412
C7	C10	1.501598
C7	C11	1.527825
C8	H26	1.094189
C8	H25	1.094030
C8	C12	1.521456
C9	H48	1.094018
C9	C13	1.521096
C9	H27	1.094061
C10	C14	1.422220
C11	H30	1.091484
C11	H29	1.089498
C11	H28	1.089800
C12	H31	1.090349
C12	H32	1.091268
C12	H33	1.090550
C13	H36	1.090172
C13	H34	1.090214
C13	H35	1.090882
C14	H47	1.073938
C14	C15	1.356499
C16	C17	1.492649
C17	C19	1.402685
C17	C18	1.392457
C18	C20	1.388588
C19	C21	1.390866
C20	H38	1.082178
C20	C22	1.383730
C21	H39	1.081089
C21	C22	1.388107
C22	H40	1.082193
C23	H43	1.093226
C23	H42	1.093162
C23	H41	1.088316
C24	H44	1.092567
C24	H45	1.087572
C24	H46	1.092598

Solvation input


CPCM Dielectric	-0.03264251Eh
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	-1110.84981244	Eh
Nuclear Repulsion	2109.73930925	Eh
Electronic Energy	-3220.58912168	Eh
One Electron Energy	-5704.74970992	Eh
Two Electron Energy	2484.16058824	Eh
Potential Energy	-2216.87115601	Eh
Kinetic Energy	1106.02134358	Eh
Virial Ratio	2.00436562
Dispersion correction	-0.023038506	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.96692	-25.99267	-2.02575
y	11.82010	-11.56525	0.25486
z	-1.34790	1.00095	-0.34695
μ [Debye]			5.26404

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.84981244	Eh
Final Single Point Energy	-1110.87285094
CPCM Dielectric	-0.03264251	Eh
Nuclear Repulsion	2109.73930925	Eh
Dispersion correction	-0.023038506	Eh

Report data

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