isoxaben_CONF46_octanol

Title:	isoxaben_CONF46_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371482
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_CONF46_octanol
O	1.010543	2.323617	0.970667
O	-3.164310	1.048454	1.994212
O	-2.302095	-1.817132	2.150598
O	-1.954495	1.233397	-1.309429
N	2.198751	2.004189	0.360429
N	-1.010198	1.467576	1.552872
C	3.210405	0.088856	-0.767804
C	3.467059	0.865199	-2.076826
C	4.501930	0.135694	0.073038
C	2.090016	0.760819	-0.013622
C	2.839745	-1.358656	-1.085416
C	2.265457	1.030890	-2.995768
C	4.435604	-0.555522	1.426447
C	0.835905	0.216409	0.361316
C	0.210063	1.261387	0.963028
C	-2.168115	0.764989	1.363572
C	-2.139591	-0.344751	0.371224
C	-2.241824	-1.661899	0.819696
C	-2.054080	-0.066931	-0.993220
C	-2.242343	-2.708726	-0.099374
C	-2.060730	-1.108024	-1.916981
C	-2.152654	-2.410287	-1.449781
C	-2.409627	-3.124397	2.683665
C	-1.833691	1.596449	-2.672747
H	3.858367	1.854479	-1.824075
H	4.267537	0.349676	-2.616339
H	5.303024	-0.312960	-0.522479
H	2.656152	-1.947289	-0.185819
H	3.655598	-1.838298	-1.629523
H	1.945015	-1.431868	-1.704871
H	2.550818	1.586735	-3.890214
H	1.859633	0.074935	-3.329389
H	1.458065	1.588252	-2.516895
H	5.375514	-0.422162	1.963977
H	3.644739	-0.146619	2.058130
H	4.268610	-1.629544	1.337931
H	-1.081706	2.268088	2.172261
H	-2.310428	-3.740307	0.216104
H	-1.995944	-0.925031	-2.980184
H	-2.154611	-3.222773	-2.165019
H	-2.465336	-3.009682	3.763822
H	-1.537721	-3.736882	2.441321
H	-3.313518	-3.631789	2.338587
H	-0.948007	1.155923	-3.136845
H	-2.718822	1.312969	-3.247326
H	-1.736113	2.679389	-2.693349
H	0.482867	-0.787436	0.211820
H	4.782996	1.182019	0.220071

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	1.373413
O1	C15	1.330097
O2	C16	1.212627
O3	C18	1.341279
O3	C23	1.415862
O4	C19	1.341923
O4	C24	1.415993
N5	C10	1.302961
N6	H37	1.014680
N6	C15	1.370936
N6	C16	1.367565
C7	C9	1.541832
C7	C11	1.527599
C7	C10	1.508508
C7	C8	1.543411
C8	H25	1.093472
C8	H26	1.094351
C8	C12	1.521761
C9	H48	1.093349
C9	H27	1.094387
C9	C13	1.521149
C10	C14	1.417658
C11	H29	1.091662
C11	H30	1.090700
C11	H28	1.090628
C12	H31	1.091067
C12	H33	1.091720
C12	H32	1.090801
C13	H36	1.090525
C13	H34	1.090942
C13	H35	1.091647
C14	H47	1.074565
C14	C15	1.358571
C16	C17	1.488990
C17	C19	1.395064
C17	C18	1.395155
C18	C20	1.393031
C19	C21	1.391852
C20	C22	1.385896
C20	H38	1.080889
C21	C22	1.386584
C21	H39	1.080779
C22	H40	1.082452
C23	H42	1.092744
C23	H41	1.087659
C23	H43	1.092495
C24	H46	1.087522
C24	H44	1.092651
C24	H45	1.092684

Solvation input


CPCM Dielectric	-0.03488884Eh
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	-1110.84899489	Eh
Nuclear Repulsion	2227.82647695	Eh
Electronic Energy	-3338.67547184	Eh
One Electron Energy	-5940.31608692	Eh
Two Electron Energy	2601.64061508	Eh
Potential Energy	-2216.87115100	Eh
Kinetic Energy	1106.02215611	Eh
Virial Ratio	2.00436414
Dispersion correction	-0.026370156	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.51151	-23.83107	0.68044
y	-11.94482	9.58743	-2.35739
z	-14.65714	13.01441	-1.64273
μ [Debye]			7.50534

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.84899489	Eh
Final Single Point Energy	-1110.87536504
CPCM Dielectric	-0.03488884	Eh
Nuclear Repulsion	2227.82647695	Eh
Dispersion correction	-0.026370156	Eh

Report data

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