Oxadixyl_0e

Title:	Oxadixyl_0e
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285201
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_0e
C	-0.616256	3.576564	0.810585
O	0.522914	2.826616	0.397415
C	0.483337	2.404703	-0.923588
C	-0.483028	1.244143	-1.074375
O	-1.569232	1.492228	-1.725053
N	-0.251347	0.082027	-0.522069
N	-1.293855	-0.850153	-0.538073
C	-0.987651	-2.276046	-0.607876
C	-2.327675	-2.839990	-0.138558
O	-2.899096	-1.801575	0.676268
C	-2.324758	-0.636757	0.422317
O	-2.630882	0.426377	0.860026
C	1.050504	-0.295395	0.000380
C	1.261413	-0.316739	1.378231
C	0.195409	0.037428	2.372478
C	2.525198	-0.702685	1.810557
C	3.514115	-1.054290	0.909603
C	3.264999	-1.033196	-0.452720
C	2.021771	-0.655055	-0.939270
C	1.763640	-0.624262	-2.422002
H	-0.401286	3.926930	1.815785
H	-1.519472	2.959655	0.830974
H	-0.771125	4.435395	0.152671
H	1.486318	2.084092	-1.200831
H	0.150573	3.187831	-1.611393
H	-0.171254	-2.536341	0.067643
H	-0.739123	-2.587692	-1.618985
H	-2.228455	-3.731702	0.471960
H	-3.008501	-3.031735	-0.966672
H	0.642445	0.266573	3.336771
H	-0.492294	-0.797306	2.530304
H	-0.391783	0.896272	2.056879
H	2.731515	-0.720573	2.872843
H	4.490063	-1.349535	1.271956
H	4.042883	-1.315274	-1.150324
H	1.761322	0.395638	-2.814752
H	0.809799	-1.077554	-2.693729
H	2.544798	-1.163891	-2.951748
H	-2.162468	0.725105	-1.740087

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	1.425075
C1	H22	1.093980
C1	H23	1.092898
C1	H21	1.086000
O2	C3	1.387309
C3	C4	1.517728
C3	H25	1.094119
C3	H24	1.088865
C4	N6	1.307376
C4	O5	1.290259
O5	H39	0.969862
N6	C13	1.452658
N6	N7	1.398585
N7	C8	1.460070
N7	C11	1.425008
C8	C9	1.527729
C8	H26	1.091139
C8	H27	1.086844
C9	O10	1.438322
C9	H29	1.089065
C9	H28	1.085231
O10	C11	1.323313
C11	O12	1.189771
C13	C19	1.398448
C13	C14	1.394063
C14	C15	1.500109
C14	C16	1.390328
C15	H31	1.092989
C15	H30	1.087295
C15	H32	1.087203
C16	C17	1.383221
C16	H33	1.082284
C17	C18	1.385073
C17	H34	1.082102
C18	C19	1.387565
C18	H35	1.082277
C19	C20	1.505348
C20	H36	1.092911
C20	H37	1.090469
C20	H38	1.087216

Total SCF energy

	Value	Units
Total Energy	-955.16201037	Eh
Nuclear Repulsion	1743.11501636	Eh
Electronic Energy	-2698.27702673	Eh
One Electron Energy	-4742.93772211	Eh
Two Electron Energy	2044.66069538	Eh
Potential Energy	-1905.59028741	Eh
Kinetic Energy	950.42827704	Eh
Virial Ratio	2.00498063
Dispersion correction	-0.023684481	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.75136	-6.37076	0.38060
y	0.64626	-1.60271	-0.95645
z	-1.31821	-0.15548	-1.47368
μ [Debye]			4.56916

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-955.16201037	Eh
Final Single Point Energy	-955.18843255
Nuclear Repulsion	1743.11501636	Eh
Zero point vibrational energy	0.32764448	Eh
Dispersion correction	-0.023684481	Eh


Total enthalpy	-954.84027592	Eh
Final Gibbs free energy	-954.90619563	Eh

Report data

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