oxadixyl_CONF3_octanol

Title:	oxadixyl_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379924
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H18N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
oxadixyl_CONF3_octanol
O	2.567310	-2.584636	0.093547
O	2.480344	-0.852057	-1.308706
O	2.152265	0.927890	1.183592
O	0.012002	2.708288	-0.803814
N	0.867424	-1.210388	0.313518
N	0.305394	0.036210	0.242521
C	0.821871	-1.999989	1.532647
C	-1.103501	0.080874	0.004202
C	1.729489	-3.147000	1.115693
C	-1.973556	0.197096	1.094696
C	-1.580473	-0.029064	-1.306552
C	2.013856	-1.472983	-0.391053
C	1.053258	1.092518	0.696553
C	-3.344065	0.214202	0.844906
C	-2.955841	-0.015759	-1.508553
C	-1.522485	0.304635	2.523939
C	-0.679478	-0.167376	-2.494538
C	-3.833329	0.106588	-0.443582
C	0.443589	2.475943	0.503649
C	1.075635	2.865981	-1.716772
H	-0.187639	-2.340747	1.757081
H	1.215613	-1.445640	2.387536
H	2.358999	-3.513151	1.922778
H	1.167664	-3.978923	0.688860
H	-4.030964	0.309530	1.677339
H	-3.342088	-0.093127	-2.517767
H	-0.446125	0.367652	2.659815
H	-1.956825	1.186941	2.996102
H	-1.865730	-0.558072	3.097358
H	0.360818	0.045971	-2.274246
H	-0.725888	-1.182656	-2.894385
H	-0.998414	0.503073	-3.292877
H	-4.901125	0.121452	-0.620195
H	1.201643	3.201456	0.823416
H	-0.417297	2.599764	1.165809
H	0.642468	3.075449	-2.693966
H	1.699391	1.969487	-1.805770
H	1.726422	3.703841	-1.440322

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	C12	1.333012
O1	C9	1.436308
O2	C12	1.202184
O3	C13	1.213312
O4	C19	1.396321
O4	C20	1.410558
N5	N6	1.369279
N5	C12	1.371015
N5	C7	1.453210
N6	C13	1.371580
N6	C8	1.429607
C7	C9	1.520939
C7	H22	1.092324
C7	H21	1.088851
C8	C11	1.399166
C8	C10	1.399886
C9	H24	1.090839
C9	H23	1.087077
C10	C14	1.393192
C10	C16	1.502586
C11	C15	1.390187
C11	C17	1.497409
C13	C19	1.524065
C14	H25	1.083449
C14	C18	1.382448
C15	H26	1.083368
C15	C18	1.385322
C16	H27	1.086731
C16	H28	1.090896
C16	H29	1.091279
C17	H31	1.092165
C17	H32	1.090214
C17	H30	1.084556
C18	H33	1.082405
C19	H34	1.096935
C19	H35	1.093120
C20	H37	1.095762
C20	H36	1.089228
C20	H38	1.096338

Solvation input


CPCM Dielectric	-0.03538504Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
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	-954.82646714	Eh
Nuclear Repulsion	1727.38472227	Eh
Electronic Energy	-2682.21118941	Eh
One Electron Energy	-4733.79184524	Eh
Two Electron Energy	2051.58065583	Eh
Potential Energy	-1905.62678924	Eh
Kinetic Energy	950.80032210	Eh
Virial Ratio	2.00423448
Dispersion correction	-0.022621245	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.15757	5.58776	-2.56981
y	3.91681	-4.66725	-0.75044
z	1.43222	0.18310	1.61532
μ [Debye]			7.94748

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-954.82646714	Eh
Final Single Point Energy	-954.84908838
CPCM Dielectric	-0.03538504	Eh
Nuclear Repulsion	1727.38472227	Eh
Dispersion correction	-0.022621245	Eh

Report data

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