oxadixyl_CONF19_gas

Title:	oxadixyl_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379935
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_CONF19_gas
O	2.223907	-2.653624	-1.059919
O	2.084705	-1.702903	0.961530
O	2.102904	1.010065	-0.611207
O	1.414834	3.254784	0.795355
N	0.608977	-1.181113	-0.747513
N	0.144599	-0.027331	-0.178483
C	0.660243	-1.336230	-2.186483
C	-1.241907	0.042879	0.147082
C	1.473531	-2.623519	-2.265969
C	-1.684883	-0.462053	1.375199
C	-2.128409	0.622193	-0.767440
C	1.689363	-1.821499	-0.155270
C	1.005510	1.050348	-0.117187
C	-3.041391	-0.384007	1.667262
C	-3.477170	0.686712	-0.431280
C	-0.742597	-1.075913	2.364884
C	-1.692988	1.160221	-2.102245
C	-3.932680	0.183540	0.772928
C	0.465973	2.261240	0.643608
C	2.377513	2.990108	1.785529
H	1.162511	-0.493272	-2.667966
H	-0.333993	-1.454407	-2.616207
H	0.828594	-3.504421	-2.311556
H	2.158819	-2.645904	-3.111181
H	-3.399500	-0.766228	2.614954
H	-4.174985	1.138122	-1.125714
H	-1.221781	-1.167193	3.338426
H	-0.433252	-2.073944	2.055473
H	0.171473	-0.498849	2.487671
H	-2.320415	1.999681	-2.399387
H	-0.661076	1.504333	-2.125722
H	-1.794129	0.400445	-2.879703
H	-4.984417	0.242029	1.020591
H	0.052924	1.922540	1.607274
H	-0.374449	2.691762	0.090156
H	3.011936	3.871644	1.861203
H	3.008920	2.130946	1.546944
H	1.912036	2.818640	2.764901

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	1.340358
O1	C9	1.420749
O2	C12	1.190631
O3	C13	1.204140
O4	C19	1.382206
O4	C20	1.406147
N5	N6	1.367719
N5	C12	1.388553
N5	C7	1.448214
N6	C13	1.380694
N6	C8	1.425946
C7	H21	1.093013
C7	C9	1.524752
C7	H22	1.089557
C8	C10	1.399805
C8	C11	1.399229
C9	H24	1.088349
C9	H23	1.092708
C10	C14	1.389786
C10	C16	1.498067
C11	C15	1.391518
C11	C17	1.503586
C13	C19	1.528453
C14	H25	1.082800
C14	C18	1.384319
C15	H26	1.083031
C15	C18	1.382313
C16	H28	1.089723
C16	H27	1.088914
C16	H29	1.087935
C17	H31	1.088029
C17	H30	1.089335
C17	H32	1.091755
C18	H33	1.082085
C19	H35	1.094517
C19	H34	1.101807
C20	H37	1.092592
C20	H36	1.088726
C20	H38	1.097834

Total SCF energy

	Value	Units
Total Energy	-954.80412363	Eh
Nuclear Repulsion	1697.86658877	Eh
Electronic Energy	-2652.67071239	Eh
One Electron Energy	-4673.80175326	Eh
Two Electron Energy	2021.13104087	Eh
Potential Energy	-1905.64100576	Eh
Kinetic Energy	950.83688213	Eh
Virial Ratio	2.00417237
Dispersion correction	-0.021084124	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.11664	5.06990	-2.04673
y	5.52789	-5.72282	-0.19493
z	0.29982	-1.20074	-0.90092
μ [Debye]			5.70563

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-954.80412363	Eh
Final Single Point Energy	-954.82520775
Nuclear Repulsion	1697.86658877	Eh
Dispersion correction	-0.021084124	Eh

Report data

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