oxadixyl_CONF2_octanol

Title:	oxadixyl_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379928
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_CONF2_octanol
O	2.557077	-2.576049	0.298340
O	2.487467	-0.948269	-1.229020
O	2.150038	1.017388	1.126086
O	-0.023145	2.630832	-0.996600
N	0.869882	-1.176184	0.408918
N	0.309695	0.060655	0.237659
C	0.809555	-1.873762	1.680490
C	-1.097188	0.081944	-0.006135
C	1.708563	-3.056020	1.350959
C	-1.970410	0.358763	1.049213
C	-1.567236	-0.225598	-1.289452
C	2.014791	-1.498549	-0.271458
C	1.058412	1.147715	0.612817
C	-3.340132	0.366884	0.784884
C	-2.938434	-0.215150	-1.505859
C	-1.525452	0.645639	2.455138
C	-0.642991	-0.587638	-2.409297
C	-3.821381	0.086672	-0.478956
C	0.460851	2.516267	0.307613
C	1.004682	2.709442	-1.959780
H	-0.204255	-2.187810	1.923745
H	1.204559	-1.264338	2.496537
H	2.328491	-3.370353	2.186592
H	1.139929	-3.910185	0.981196
H	-4.030951	0.588096	1.589756
H	-3.320715	-0.439239	-2.494298
H	-1.795493	1.660876	2.751263
H	-2.025546	-0.028011	3.152405
H	-0.457205	0.536626	2.623816
H	-0.361488	-1.642138	-2.359335
H	-1.128260	-0.431521	-3.372112
H	0.278395	-0.011760	-2.399445
H	-4.887199	0.098196	-0.667854
H	1.241742	3.255011	0.525583
H	-0.366885	2.719768	0.992168
H	0.533419	2.791786	-2.938241
H	1.653107	1.826195	-1.966455
H	1.637687	3.590972	-1.805440

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	1.334073
O1	C9	1.434697
O2	C12	1.201314
O3	C13	1.213292
O4	C19	1.395833
O4	C20	1.410788
N5	N6	1.368543
N5	C12	1.370273
N5	C7	1.451602
N6	C13	1.372232
N6	C8	1.428009
C7	C9	1.521361
C7	H22	1.092409
C7	H21	1.088857
C8	C11	1.400867
C8	C10	1.397464
C9	H24	1.090719
C9	H23	1.086922
C10	C16	1.502302
C10	C14	1.395018
C11	C15	1.388209
C11	C17	1.496447
C13	C19	1.524193
C14	C18	1.381090
C14	H25	1.083506
C15	C18	1.387524
C15	H26	1.083220
C16	H29	1.086963
C16	H27	1.091475
C16	H28	1.090908
C17	H32	1.086593
C17	H30	1.092571
C17	H31	1.089436
C18	H33	1.082489
C19	H34	1.096834
C19	H35	1.093241
C20	H38	1.096180
C20	H36	1.089153
C20	H37	1.095730

Solvation input


CPCM Dielectric	-0.03564446Eh
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	-954.82710481	Eh
Nuclear Repulsion	1728.98855347	Eh
Electronic Energy	-2683.81565828	Eh
One Electron Energy	-4736.95584569	Eh
Two Electron Energy	2053.14018742	Eh
Potential Energy	-1905.63285122	Eh
Kinetic Energy	950.80574641	Eh
Virial Ratio	2.00422942
Dispersion correction	-0.022654169	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.18478	5.63481	-2.54997
y	3.80885	-4.42934	-0.62049
z	1.05614	0.57525	1.63139
μ [Debye]			7.85444

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-954.82710481	Eh
Final Single Point Energy	-954.84975898
CPCM Dielectric	-0.03564446	Eh
Nuclear Repulsion	1728.98855347	Eh
Dispersion correction	-0.022654169	Eh

Report data

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