oxadixyl_CONF31_water

Title:	oxadixyl_CONF31_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379911
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_CONF31_water
O	2.117483	-2.635394	0.691874
O	1.846687	-1.861341	-1.387289
O	0.048873	1.946631	-1.408190
O	2.626225	2.559327	-0.910215
N	0.803872	-0.904745	0.435462
N	0.075836	0.049682	-0.211362
C	0.831877	-1.050776	1.876918
C	-1.348741	-0.028852	-0.106180
C	1.555660	-2.390870	1.994299
C	-2.051236	-0.966604	-0.866672
C	-1.992728	0.828192	0.794617
C	1.594833	-1.804147	-0.209556
C	0.687787	1.140552	-0.764396
C	-3.431319	-1.041419	-0.700429
C	-3.373636	0.719917	0.928099
C	-1.371178	-1.883995	-1.835200
C	-1.256378	1.863677	1.591402
C	-4.088338	-0.208444	0.189603
C	2.188449	1.283692	-0.545010
C	2.377766	3.545179	0.071843
H	-0.173634	-1.097989	2.294041
H	1.376575	-0.232250	2.351759
H	2.364284	-2.371270	2.719171
H	0.873917	-3.205349	2.233875
H	-3.994716	-1.759784	-1.282682
H	-3.890089	1.370314	1.622873
H	-2.096254	-2.298612	-2.534362
H	-0.599186	-1.378411	-2.412645
H	-0.902995	-2.728636	-1.326165
H	-0.306185	1.508303	1.990076
H	-1.044480	2.748864	0.989217
H	-1.857809	2.191179	2.437837
H	-5.161540	-0.281113	0.306968
H	2.711330	0.565051	-1.182260
H	2.453024	1.048593	0.494996
H	2.816691	4.477198	-0.280720
H	2.841703	3.284448	1.029080
H	1.310512	3.716811	0.243644

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	1.332933
O1	C9	1.439357
O2	C12	1.205718
O3	C13	1.213444
O4	C20	1.413532
O4	C19	1.397236
N5	N6	1.363579
N5	C7	1.449105
N5	C12	1.360364
N6	C13	1.367599
N6	C8	1.430612
C7	C9	1.527577
C7	H22	1.091858
C7	H21	1.089621
C8	C11	1.400242
C8	C10	1.396863
C9	H23	1.086138
C9	H24	1.088828
C10	C14	1.392072
C10	C16	1.497375
C11	C15	1.391563
C11	C17	1.499769
C13	C19	1.523353
C14	C18	1.384803
C14	H25	1.082813
C15	C18	1.384929
C15	H26	1.082798
C16	H29	1.091664
C16	H27	1.089252
C16	H28	1.088591
C17	H31	1.091368
C17	H30	1.089999
C17	H32	1.088774
C18	H33	1.082043
C19	H34	1.093589
C19	H35	1.098583
C20	H38	1.094534
C20	H37	1.095226
C20	H36	1.088860

Solvation input


CPCM Dielectric	-0.05303764Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-954.82402710	Eh
Nuclear Repulsion	1697.75531062	Eh
Electronic Energy	-2652.57933772	Eh
One Electron Energy	-4673.90334940	Eh
Two Electron Energy	2021.32401167	Eh
Potential Energy	-1905.59826043	Eh
Kinetic Energy	950.77423333	Eh
Virial Ratio	2.00425947
Dispersion correction	-0.021554557	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.91254	2.07726	-0.83529
y	5.58417	-6.32553	-0.74135
z	9.43271	-5.03152	4.40119
μ [Debye]			11.54149

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-954.8240271	Eh
Final Single Point Energy	-954.84558166
CPCM Dielectric	-0.05303764	Eh
Nuclear Repulsion	1697.75531062	Eh
Dispersion correction	-0.021554557	Eh

Report data

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