isoxaben_CONF193_water

Title:	isoxaben_CONF193_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371451
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_CONF193_water
O	0.564274	-0.307662	0.818559
O	-2.987104	1.593309	1.712414
O	-2.857728	-1.235806	2.477749
O	-1.636734	0.783585	-1.514009
N	1.794793	-0.612219	0.283494
N	-0.805877	1.532444	1.209499
C	3.649393	0.590622	-0.793481
C	3.453625	1.031045	-2.259851
C	4.476337	1.683849	-0.086889
C	2.300542	0.511007	-0.139315
C	4.384257	-0.746944	-0.734048
C	2.646584	0.080850	-3.130146
C	4.710415	1.478346	1.401833
C	1.404696	1.590768	0.083923
C	0.345866	1.000444	0.682480
C	-2.066903	1.009586	1.171090
C	-2.267625	-0.276091	0.447706
C	-2.723421	-1.394332	1.149560
C	-2.074197	-0.347422	-0.932939
C	-2.981489	-2.582817	0.472194
C	-2.339366	-1.529597	-1.617440
C	-2.788079	-2.626782	-0.899565
C	-3.286113	-2.341386	3.255382
C	-1.318992	0.760691	-2.895029
H	2.979018	2.016656	-2.267519
H	4.446570	1.170673	-2.697020
H	5.439619	1.748957	-0.600588
H	5.354752	-0.649914	-1.223783
H	3.839462	-1.545041	-1.236772
H	4.562521	-1.074743	0.289867
H	1.653058	-0.105462	-2.718658
H	2.508136	0.505743	-4.124594
H	3.139695	-0.883171	-3.256970
H	5.279598	2.313072	1.811864
H	3.774379	1.422569	1.959936
H	5.276084	0.570208	1.610935
H	-0.728520	2.477067	1.568180
H	-3.326567	-3.465829	0.990705
H	-2.207644	-1.606129	-2.687215
H	-2.994889	-3.548451	-1.427286
H	-2.588749	-3.178902	3.188188
H	-4.283379	-2.679437	2.965944
H	-3.319995	-1.994820	4.285243
H	-0.577913	-0.005694	-3.129072
H	-2.206675	0.599901	-3.510433
H	-0.900335	1.736403	-3.129053
H	1.528676	2.630375	-0.167441
H	3.987999	2.650202	-0.242290

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	1.375946
O1	C15	1.333177
O2	C16	1.216772
O3	C18	1.344342
O3	C23	1.417933
O4	C19	1.344691
O4	C24	1.417286
N5	C10	1.302377
N6	H37	1.013385
N6	C15	1.373785
N6	C16	1.365666
C7	C8	1.543547
C7	C9	1.542159
C7	C11	1.527298
C7	C10	1.501223
C8	H25	1.093956
C8	H26	1.093870
C8	C12	1.520394
C9	C13	1.520959
C9	H48	1.093829
C9	H27	1.093635
C10	C14	1.420654
C11	H28	1.091382
C11	H30	1.089785
C11	H29	1.089262
C12	H33	1.090220
C12	H32	1.090243
C12	H31	1.091388
C13	H34	1.090350
C13	H35	1.091216
C13	H36	1.090147
C14	H47	1.076725
C14	C15	1.351989
C16	C17	1.488805
C17	C19	1.395952
C17	C18	1.396715
C18	C20	1.392092
C19	C21	1.391544
C20	C22	1.386024
C20	H38	1.080575
C21	C22	1.385822
C21	H39	1.080568
C22	H40	1.082004
C23	H41	1.091909
C23	H43	1.087138
C23	H42	1.092059
C24	H46	1.087223
C24	H44	1.091476
C24	H45	1.092042

Solvation input


CPCM Dielectric	-0.04786582Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1110.84304039	Eh
Nuclear Repulsion	2208.52395332	Eh
Electronic Energy	-3319.36699372	Eh
One Electron Energy	-5902.86461013	Eh
Two Electron Energy	2583.49761641	Eh
Potential Energy	-2216.87436603	Eh
Kinetic Energy	1106.03132564	Eh
Virial Ratio	2.00435043
Dispersion correction	-0.025588027	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.61493	-27.16046	1.45447
y	-0.82296	0.91599	0.09303
z	-13.17902	11.45209	-1.72693
μ [Debye]			5.74380

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.84304039	Eh
Final Single Point Energy	-1110.86862842
CPCM Dielectric	-0.04786582	Eh
Nuclear Repulsion	2208.52395332	Eh
Dispersion correction	-0.025588027	Eh

Report data

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