oxadixyl_CONF32_octanol

Title:	oxadixyl_CONF32_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379922
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_CONF32_octanol
O	1.931113	-1.917428	2.073215
O	1.507666	0.238247	2.463226
O	0.012689	2.130729	-1.131673
O	2.672998	2.229042	-1.575712
N	0.859922	-0.811264	0.510087
N	0.086613	0.190948	-0.006516
C	0.820910	-2.175359	0.019449
C	-1.338587	0.039629	-0.011411
C	1.830353	-2.819639	0.962187
C	-1.940501	-0.587343	-1.107503
C	-2.095330	0.536211	1.057000
C	1.420376	-0.728945	1.755848
C	0.679488	1.235140	-0.663392
C	-3.321560	-0.771926	-1.086155
C	-3.471497	0.337063	1.033045
C	-1.183098	-1.062404	-2.313883
C	-1.485119	1.281213	2.204971
C	-4.080675	-0.323959	-0.021580
C	2.201479	1.216428	-0.745643
C	2.607119	1.919046	-2.949497
H	1.138967	-2.244866	-1.018838
H	-0.177702	-2.606865	0.119189
H	1.512878	-3.792587	1.328064
H	2.814804	-2.911841	0.502925
H	-3.802273	-1.262977	-1.923745
H	-4.074559	0.716604	1.848653
H	-0.178481	-0.654747	-2.396720
H	-1.096600	-2.150527	-2.322183
H	-1.714907	-0.783120	-3.223526
H	-1.024480	0.607549	2.927144
H	-0.720762	1.987606	1.885013
H	-2.254281	1.842514	2.734419
H	-5.153113	-0.470848	-0.020638
H	2.557486	0.226712	-1.062028
H	2.608143	1.395181	0.254200
H	3.046561	2.753239	-3.495446
H	1.582897	1.782232	-3.310211
H	3.179071	1.014828	-3.188604

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	C9	1.434755
O1	C12	1.331941
O2	C12	1.201442
O3	C13	1.210780
O4	C19	1.391665
O4	C20	1.409866
N5	N6	1.367229
N5	C12	1.368505
N5	C7	1.450173
N6	C13	1.368694
N6	C8	1.433219
C7	H21	1.088132
C7	C9	1.524082
C7	H22	1.092415
C8	C11	1.400270
C8	C10	1.398861
C9	H23	1.086869
C9	H24	1.090214
C10	C14	1.393503
C10	C16	1.501564
C11	C15	1.390708
C11	C17	1.498407
C13	C19	1.524327
C14	C18	1.382118
C14	H25	1.083408
C15	C18	1.385742
C15	H26	1.083029
C16	H28	1.091587
C16	H29	1.090078
C16	H27	1.087337
C17	H30	1.089746
C17	H32	1.089488
C17	H31	1.088855
C18	H33	1.082451
C19	H35	1.094081
C19	H34	1.098352
C20	H36	1.089517
C20	H37	1.094469
C20	H38	1.096317

Solvation input


CPCM Dielectric	-0.04214153Eh
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	-954.82680382	Eh
Nuclear Repulsion	1692.84396086	Eh
Electronic Energy	-2647.67076469	Eh
One Electron Energy	-4664.10297579	Eh
Two Electron Energy	2016.43221110	Eh
Potential Energy	-1905.61747388	Eh
Kinetic Energy	950.79067006	Eh
Virial Ratio	2.00424503
Dispersion correction	-0.021150218	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.37470	1.10393	-0.27077
y	-4.64437	0.85193	-3.79244
z	-9.90221	8.31324	-1.58897
μ [Debye]			10.47416

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-954.82680382	Eh
Final Single Point Energy	-954.84795404
CPCM Dielectric	-0.04214153	Eh
Nuclear Repulsion	1692.84396086	Eh
Dispersion correction	-0.021150218	Eh

Report data

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