Oxadixyl_0a

Title:	Oxadixyl_0a
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285205
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C14H19N2O4
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

39
Oxadixyl_0a
C	-3.962294	-2.359219	-0.261848
O	-3.291156	-1.130873	0.003975
C	-2.221963	-0.832358	-0.830019
C	-0.922579	-1.217926	-0.164895
O	-0.812475	-2.460816	0.158964
N	0.031701	-0.354238	0.075210
N	1.227083	-0.867650	0.589985
C	2.014677	-0.071644	1.527020
C	3.346539	-0.812139	1.419679
O	3.333933	-1.404345	0.109158
C	2.098851	-1.472880	-0.362979
O	1.741364	-1.988721	-1.372644
C	-0.135994	1.084908	-0.047520
C	-0.853556	1.723005	0.969126
C	-1.482563	0.969462	2.109295
C	-0.995431	3.100498	0.872609
C	-0.442301	3.797727	-0.188370
C	0.263325	3.132638	-1.175388
C	0.438243	1.753988	-1.128682
C	1.217893	1.054698	-2.205028
H	-4.818755	-2.386987	0.405319
H	-3.320438	-3.219170	-0.064050
H	-4.310087	-2.387019	-1.297378
H	-2.219134	0.234288	-1.044877
H	-2.254568	-1.376542	-1.781792
H	1.602137	-0.104336	2.531996
H	2.091858	0.965031	1.195318
H	3.433743	-1.613872	2.151694
H	4.209079	-0.156790	1.485394
H	-2.375138	0.428398	1.786985
H	-1.784722	1.658656	2.893972
H	-0.804030	0.241078	2.555467
H	-1.547584	3.628916	1.638839
H	-0.565168	4.871232	-0.247465
H	0.685437	3.686259	-2.004120
H	1.274575	1.679575	-3.093133
H	0.781757	0.098525	-2.488697
H	2.245070	0.859224	-1.887771
H	0.030904	-2.638520	0.602761

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	O2	1.424753
C1	H23	1.092728
C1	H22	1.091155
C1	H21	1.086006
O2	C3	1.388463
C3	C4	1.509785
C3	H25	1.096846
C3	H24	1.088074
C4	N6	1.309297
C4	O5	1.289102
O5	H39	0.969444
N6	C13	1.454072
N6	N7	1.399115
N7	C8	1.460125
N7	C11	1.426332
C8	C9	1.527649
C8	H27	1.091182
C8	H26	1.086846
C9	O10	1.438170
C9	H28	1.089140
C9	H29	1.085254
O10	C11	1.324023
C11	O12	1.188828
C13	C14	1.398439
C13	C19	1.395108
C14	C15	1.504481
C14	C16	1.388139
C15	H30	1.092394
C15	H32	1.090880
C15	H31	1.087201
C16	C17	1.384831
C16	H33	1.082223
C17	C18	1.383639
C17	H34	1.082128
C18	C19	1.390487
C18	H35	1.082345
C19	C20	1.501793
C20	H38	1.092682
C20	H37	1.088554
C20	H36	1.087389

Total SCF energy

	Value	Units
Total Energy	-955.16232363	Eh
Nuclear Repulsion	1716.69918170	Eh
Electronic Energy	-2671.86150533	Eh
One Electron Energy	-4690.14010721	Eh
Two Electron Energy	2018.27860188	Eh
Potential Energy	-1905.58584855	Eh
Kinetic Energy	950.42352492	Eh
Virial Ratio	2.00498599
Dispersion correction	-0.022253271	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-7.52319	7.38248	-0.14071
y	4.46886	-4.14897	0.31990
z	3.02484	-1.80786	1.21697
μ [Debye]			3.21832

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-955.16232363	Eh
Final Single Point Energy	-955.1874602
Nuclear Repulsion	1716.6991817	Eh
Zero point vibrational energy	0.32744462	Eh
Dispersion correction	-0.022253271	Eh


Total enthalpy	-954.83935955	Eh
Final Gibbs free energy	-954.90578375	Eh

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