oxadixyl_CONF24_water

Title:	oxadixyl_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379913
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_CONF24_water
O	2.178875	-2.477181	0.793278
O	1.923762	-1.624056	-1.256057
O	-0.042420	2.147865	-1.014067
O	2.507886	2.757488	-0.416595
N	0.716454	-0.864855	0.563254
N	0.003481	0.124616	-0.048515
C	0.782396	-1.033735	2.003221
C	-1.421178	-0.013700	-0.053761
C	1.510801	-2.368043	2.064749
C	-2.023438	-0.899939	-0.951258
C	-2.170235	0.728546	0.867021
C	1.617514	-1.650166	-0.090481
C	0.600955	1.292147	-0.444491
C	-3.406488	-1.046276	-0.900433
C	-3.551422	0.554055	0.879644
C	-1.234403	-1.688703	-1.949852
C	-1.553671	1.719519	1.809048
C	-4.166197	-0.327994	0.007584
C	2.078656	1.463657	-0.114894
C	2.930295	2.914271	-1.756295
H	-0.208447	-1.093130	2.449539
H	1.341672	-0.223485	2.476279
H	2.255183	-2.416662	2.853584
H	0.818378	-3.203529	2.162921
H	-3.890750	-1.727575	-1.588760
H	-4.148268	1.117176	1.586095
H	-1.884694	-2.042145	-2.748689
H	-0.435752	-1.104001	-2.401575
H	-0.779866	-2.570811	-1.495472
H	-1.412944	2.686528	1.323680
H	-2.204378	1.882698	2.666683
H	-0.582908	1.410104	2.194533
H	-5.240634	-0.453303	0.033332
H	2.679810	0.713148	-0.640592
H	2.229402	1.303588	0.956860
H	2.141686	2.692155	-2.476621
H	3.791092	2.277155	-1.980304
H	3.230030	3.951963	-1.886456

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	1.334208
O1	C9	1.440442
O2	C12	1.205420
O3	C13	1.212684
O4	C19	1.396159
O4	C20	1.413438
N5	N6	1.364421
N5	C7	1.451335
N5	C12	1.362348
N6	C13	1.370000
N6	C8	1.431367
C7	C9	1.521426
C7	H22	1.092281
C7	H21	1.088346
C8	C11	1.399948
C8	C10	1.397726
C9	H23	1.085693
C9	H24	1.089552
C10	C14	1.391699
C10	C16	1.497303
C11	C15	1.392223
C11	C17	1.499865
C13	C19	1.523696
C14	C18	1.384768
C14	H25	1.082807
C15	C18	1.384358
C15	H26	1.082776
C16	H29	1.091412
C16	H28	1.088014
C16	H27	1.089009
C17	H30	1.091097
C17	H32	1.089365
C17	H31	1.088846
C18	H33	1.082026
C19	H34	1.095905
C19	H35	1.094076
C20	H38	1.087928
C20	H36	1.090921
C20	H37	1.094106

Solvation input


CPCM Dielectric	-0.04919782Eh
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	-954.82392946	Eh
Nuclear Repulsion	1692.47558813	Eh
Electronic Energy	-2647.29951759	Eh
One Electron Energy	-4663.55347796	Eh
Two Electron Energy	2016.25396037	Eh
Potential Energy	-1905.60875128	Eh
Kinetic Energy	950.78482182	Eh
Virial Ratio	2.00424818
Dispersion correction	-0.020895398	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.61080	1.03449	-0.57631
y	2.92202	-4.31875	-1.39673
z	3.43437	-0.39843	3.03593
μ [Debye]			8.61961

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-954.82392946	Eh
Final Single Point Energy	-954.84482486
CPCM Dielectric	-0.04919782	Eh
Nuclear Repulsion	1692.47558813	Eh
Dispersion correction	-0.020895398	Eh

Report data

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