isoxaben_CONF30_water

Title:	isoxaben_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371444
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_CONF30_water
O	0.900234	2.115996	1.109228
O	-3.091832	0.522753	2.275169
O	-2.571494	-2.203105	1.288584
O	-1.656689	1.877302	-0.713098
N	2.049870	1.890895	0.394974
N	-0.917701	0.996295	1.990524
C	3.218369	-0.028782	-0.604035
C	3.934814	-1.013372	0.345090
C	2.628124	-0.847816	-1.769721
C	2.089651	0.612543	0.149972
C	4.203584	1.009969	-1.134105
C	4.520975	-0.403863	1.609135
C	1.819030	-0.056563	-2.785642
C	0.969686	-0.050848	0.721016
C	0.269431	0.950845	1.293924
C	-2.100877	0.462532	1.571425
C	-2.113300	-0.187360	0.230202
C	-2.391881	-1.551787	0.126372
C	-1.894773	0.571507	-0.921759
C	-2.433355	-2.159242	-1.126272
C	-1.933419	-0.029191	-2.175947
C	-2.201526	-1.386838	-2.253469
C	-2.853925	-3.592376	1.252308
C	-1.259695	2.688206	-1.806630
H	3.231880	-1.804531	0.622024
H	4.729304	-1.501615	-0.226888
H	3.458818	-1.349451	-2.274321
H	5.004617	0.505417	-1.677863
H	4.663011	1.594017	-0.337423
H	3.733123	1.714112	-1.819820
H	3.756723	0.066582	2.229946
H	4.994233	-1.177254	2.215439
H	5.282541	0.345820	1.393638
H	2.426883	0.670820	-3.324128
H	1.383147	-0.726674	-3.527567
H	0.993822	0.483402	-2.318647
H	-0.944255	1.545449	2.843543
H	-2.635943	-3.214798	-1.236745
H	-1.763169	0.537068	-3.080388
H	-2.232999	-1.859837	-3.226113
H	-2.037538	-4.160865	0.802092
H	-3.779728	-3.803542	0.713068
H	-2.971548	-3.906317	2.286398
H	-2.049079	2.773850	-2.555998
H	-1.057725	3.674340	-1.396441
H	-0.352158	2.309687	-2.280951
H	0.736336	-1.101756	0.707972
H	2.002383	-1.644124	-1.356459

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	1.372039
O1	C15	1.337760
O2	C16	1.216912
O3	C23	1.418153
O3	C18	1.344326
O4	C19	1.343623
O4	C24	1.418091
N5	C10	1.302226
N6	C16	1.363984
N6	H37	1.014848
N6	C15	1.377171
C7	C11	1.526639
C7	C10	1.501276
C7	C9	1.542086
C7	C8	1.543875
C8	H26	1.093963
C8	C12	1.520821
C8	H25	1.093957
C9	H48	1.093821
C9	H27	1.093760
C9	C13	1.520793
C10	C14	1.421443
C11	H29	1.089444
C11	H30	1.089659
C11	H28	1.091741
C12	H32	1.090739
C12	H33	1.090159
C12	H31	1.091241
C13	H35	1.090640
C13	H34	1.090201
C13	H36	1.091153
C14	H47	1.076583
C14	C15	1.349804
C16	C17	1.490434
C17	C18	1.396442
C17	C19	1.396656
C18	C20	1.392781
C19	C21	1.391157
C20	H38	1.080484
C20	C22	1.385975
C21	C22	1.386036
C21	H39	1.080578
C22	H40	1.082014
C23	H41	1.091953
C23	H42	1.092008
C23	H43	1.087077
C24	H45	1.086972
C24	H46	1.091733
C24	H44	1.091794

Solvation input


CPCM Dielectric	-0.04508017Eh
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	-1110.84380781	Eh
Nuclear Repulsion	2251.95630018	Eh
Electronic Energy	-3362.80010799	Eh
One Electron Energy	-5988.84311779	Eh
Two Electron Energy	2626.04300980	Eh
Potential Energy	-2216.86798094	Eh
Kinetic Energy	1106.02417312	Eh
Virial Ratio	2.00435762
Dispersion correction	-0.027912952	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.27374	-24.05253	1.22121
y	-9.84453	7.72165	-2.12288
z	-15.19661	13.22770	-1.96892
μ [Debye]			7.98732

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.84380781	Eh
Final Single Point Energy	-1110.87172077
CPCM Dielectric	-0.04508017	Eh
Nuclear Repulsion	2251.95630018	Eh
Dispersion correction	-0.027912952	Eh

Report data

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