Oxadixyl_0c

Title:	Oxadixyl_0c
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285203
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_0c
C	-3.054937	-2.367275	1.025829
O	-2.957553	-1.195377	0.198771
C	-2.219346	-1.369557	-1.008383
C	-0.735210	-1.454743	-0.672303
O	-0.171568	-2.511757	-0.592422
N	-0.091957	-0.279502	-0.299070
N	-0.630527	0.972197	-0.549530
C	0.001321	1.929618	-1.467144
C	-0.527392	3.251551	-0.908131
O	-1.623096	2.859436	-0.030452
C	-1.554949	1.584971	0.191593
O	-2.364865	1.062404	1.004261
C	1.292093	-0.283571	0.117849
C	2.283596	-0.576082	-0.822857
C	1.974865	-0.969234	-2.239686
C	3.605743	-0.532426	-0.395445
C	3.921922	-0.216951	0.913441
C	2.919038	0.055151	1.827750
C	1.583839	0.024360	1.448559
C	0.507814	0.304381	2.459349
H	-3.651109	-2.083338	1.887978
H	-2.068231	-2.708937	1.339542
H	-3.561074	-3.154493	0.468851
H	-2.476210	-0.536142	-1.660866
H	-2.500613	-2.303975	-1.490740
H	-0.317095	1.736057	-2.490720
H	1.083823	1.850116	-1.397321
H	-0.942708	3.915308	-1.658618
H	0.199418	3.781155	-0.296869
H	1.767232	-2.038366	-2.295915
H	2.821393	-0.755435	-2.888843
H	1.105044	-0.451964	-2.646936
H	4.394500	-0.755913	-1.102505
H	4.957535	-0.191233	1.226248
H	3.171511	0.283536	2.855401
H	0.903315	0.213558	3.468337
H	-0.326842	-0.390304	2.366113
H	0.112044	1.319069	2.367529
H	-2.578798	0.065269	0.792957

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	1.437656
C1	H22	1.090292
C1	H23	1.089087
C1	H21	1.085975
O2	C3	1.425661
C3	C4	1.524095
C3	H24	1.089171
C3	H25	1.088539
C4	N6	1.390780
C4	O5	1.200563
N6	C13	1.445487
N6	N7	1.385474
N7	C8	1.468980
N7	C11	1.333908
C8	C9	1.529555
C8	H26	1.089294
C8	H27	1.087661
C9	O10	1.457615
C9	H29	1.087370
C9	H28	1.084570
O10	C11	1.295457
C11	O12	1.260742
O12	H39	1.041487
C13	C14	1.397701
C13	C19	1.396684
C14	C15	1.502427
C14	C16	1.390201
C15	H32	1.090876
C15	H30	1.090558
C15	H31	1.087991
C16	C17	1.382995
C16	H33	1.082598
C17	C18	1.384116
C17	H34	1.082129
C18	C19	1.388341
C18	H35	1.082575
C19	C20	1.502644
C20	H38	1.093003
C20	H37	1.089922
C20	H36	1.087532

Total SCF energy

	Value	Units
Total Energy	-955.16071206	Eh
Nuclear Repulsion	1733.39007873	Eh
Electronic Energy	-2688.55079078	Eh
One Electron Energy	-4723.76208745	Eh
Two Electron Energy	2035.21129667	Eh
Potential Energy	-1905.57911623	Eh
Kinetic Energy	950.41840417	Eh
Virial Ratio	2.00498971
Dispersion correction	-0.022797364	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.96889	-2.94160	-0.97271
y	-2.28495	3.64599	1.36105
z	-1.20144	0.32523	-0.87621
μ [Debye]			4.80014

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-955.16071206	Eh
Final Single Point Energy	-955.18639255
Nuclear Repulsion	1733.39007873	Eh
Zero point vibrational energy	0.32659708	Eh
Dispersion correction	-0.022797364	Eh


Total enthalpy	-954.83963658	Eh
Final Gibbs free energy	-954.90486175	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License