oxadixyl_CONF31_octanol

Title:	oxadixyl_CONF31_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379923
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_CONF31_octanol
O	2.151634	-2.602949	0.707759
O	1.845201	-1.858046	-1.376506
O	0.031934	1.963118	-1.366406
O	2.631057	2.541517	-0.912858
N	0.784438	-0.915772	0.444962
N	0.065621	0.050922	-0.193129
C	0.879069	-1.021072	1.886979
C	-1.359385	-0.029236	-0.096438
C	1.560781	-2.380050	1.997772
C	-2.054533	-0.966763	-0.865323
C	-2.015409	0.825509	0.797487
C	1.599679	-1.798613	-0.200589
C	0.677320	1.144720	-0.751703
C	-3.435516	-1.045495	-0.711442
C	-3.397585	0.713881	0.917916
C	-1.365464	-1.878422	-1.832928
C	-1.294588	1.869905	1.596621
C	-4.103282	-0.215421	0.173079
C	2.186333	1.268464	-0.570378
C	2.400630	3.515420	0.079782
H	-0.102970	-1.020181	2.358943
H	1.477647	-0.209795	2.310067
H	2.345884	-2.405744	2.748646
H	0.845769	-3.179056	2.195098
H	-3.992602	-1.763657	-1.300473
H	-3.923197	1.364239	1.606335
H	-2.081978	-2.281269	-2.547812
H	-0.582510	-1.372856	-2.395026
H	-0.909140	-2.731563	-1.327093
H	-0.313798	1.550093	1.948099
H	-1.147550	2.778434	1.009378
H	-1.875605	2.148317	2.475028
H	-5.177847	-0.290443	0.279464
H	2.678772	0.561188	-1.243488
H	2.481008	0.998247	0.453593
H	2.825937	4.453326	-0.275917
H	2.889827	3.253941	1.025577
H	1.337312	3.682772	0.279231

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	1.332932
O1	C9	1.436289
O2	C12	1.202744
O3	C13	1.210024
O4	C20	1.409581
O4	C19	1.391307
N5	N6	1.363215
N5	C7	1.448950
N5	C12	1.364098
N6	C13	1.372069
N6	C8	1.430530
C7	C9	1.524411
C7	H22	1.093375
C7	H21	1.089565
C8	C11	1.400021
C8	C10	1.397631
C9	H23	1.086673
C9	H24	1.090225
C10	C14	1.391759
C10	C16	1.497397
C11	C15	1.391896
C11	C17	1.499654
C13	C19	1.524897
C14	C18	1.384670
C14	H25	1.083078
C15	C18	1.384338
C15	H26	1.083122
C16	H29	1.091765
C16	H27	1.089375
C16	H28	1.088379
C17	H31	1.091741
C17	H30	1.089847
C17	H32	1.089354
C18	H33	1.082421
C19	H34	1.093532
C19	H35	1.099258
C20	H38	1.094729
C20	H37	1.096455
C20	H36	1.089530

Solvation input


CPCM Dielectric	-0.04119772Eh
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	-954.82765300	Eh
Nuclear Repulsion	1697.57114515	Eh
Electronic Energy	-2652.39879815	Eh
One Electron Energy	-4673.41159080	Eh
Two Electron Energy	2021.01279264	Eh
Potential Energy	-1905.61222025	Eh
Kinetic Energy	950.78456724	Eh
Virial Ratio	2.00425237
Dispersion correction	-0.021509419	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.82719	2.08365	-0.74355
y	5.54311	-6.21547	-0.67236
z	9.26158	-5.23160	4.02999
μ [Debye]			10.55557

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-954.827653	Eh
Final Single Point Energy	-954.84916242
CPCM Dielectric	-0.04119772	Eh
Nuclear Repulsion	1697.57114515	Eh
Dispersion correction	-0.021509419	Eh

Report data

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