oxadixyl_CONF32_water

Title:	oxadixyl_CONF32_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379910
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_CONF32_water
O	1.977341	-1.895695	2.053739
O	1.548638	0.262720	2.438048
O	0.010517	2.145436	-1.097727
O	2.670481	2.220224	-1.570850
N	0.840648	-0.814285	0.522890
N	0.079659	0.186936	-0.008402
C	0.834172	-2.171577	0.012442
C	-1.346329	0.041544	-0.019513
C	1.841017	-2.817573	0.959535
C	-1.947051	-0.573557	-1.122107
C	-2.100403	0.532019	1.052717
C	1.445888	-0.713720	1.740360
C	0.676924	1.239914	-0.640615
C	-3.329898	-0.747622	-1.105364
C	-3.477093	0.340256	1.026696
C	-1.183537	-1.050294	-2.323700
C	-1.480588	1.267005	2.201721
C	-4.087882	-0.305935	-0.036888
C	2.197259	1.223532	-0.713620
C	2.585880	1.872331	-2.937932
H	1.167465	-2.215535	-1.022406
H	-0.158190	-2.619592	0.090970
H	1.503182	-3.773642	1.349398
H	2.817412	-2.942778	0.493350
H	-3.811825	-1.227204	-1.948386
H	-4.078199	0.712750	1.846575
H	-0.197413	-0.603317	-2.426917
H	-1.050010	-2.133198	-2.300826
H	-1.736388	-0.820696	-3.233943
H	-0.963062	0.594637	2.884567
H	-0.759571	2.014188	1.871369
H	-2.250739	1.780629	2.774981
H	-5.160808	-0.446445	-0.039186
H	2.560660	0.229398	-1.003393
H	2.595552	1.433033	0.282752
H	2.990946	2.703420	-3.513283
H	1.558119	1.699274	-3.270667
H	3.175322	0.977054	-3.162623

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	C9	1.437263
O1	C12	1.333309
O2	C12	1.204475
O3	C13	1.213680
O4	C19	1.397203
O4	C20	1.413188
N5	N6	1.365218
N5	C12	1.363328
N5	C7	1.450117
N6	C13	1.365716
N6	C8	1.433424
C7	H21	1.088084
C7	C9	1.525789
C7	H22	1.091635
C8	C11	1.399597
C8	C10	1.398188
C9	H23	1.086367
C9	H24	1.089198
C10	C14	1.393860
C10	C16	1.501352
C11	C15	1.390225
C11	C17	1.498194
C13	C19	1.522175
C14	C18	1.382486
C14	H25	1.083023
C15	C18	1.386303
C15	H26	1.082720
C16	H28	1.091345
C16	H29	1.089450
C16	H27	1.087604
C17	H30	1.089124
C17	H32	1.088838
C17	H31	1.089624
C18	H33	1.082090
C19	H35	1.093291
C19	H34	1.097420
C20	H36	1.088952
C20	H37	1.094054
C20	H38	1.095194

Solvation input


CPCM Dielectric	-0.05291747Eh
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	-954.82289182	Eh
Nuclear Repulsion	1693.82493559	Eh
Electronic Energy	-2648.64782741	Eh
One Electron Energy	-4666.14538700	Eh
Two Electron Energy	2017.49755958	Eh
Potential Energy	-1905.60779204	Eh
Kinetic Energy	950.78490022	Eh
Virial Ratio	2.00424701
Dispersion correction	-0.021216155	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.45681	1.13430	-0.32251
y	-4.79404	0.69830	-4.09574
z	-9.84640	8.16807	-1.67834
μ [Debye]			11.28053

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-954.82289182	Eh
Final Single Point Energy	-954.84410798
CPCM Dielectric	-0.05291747	Eh
Nuclear Repulsion	1693.82493559	Eh
Dispersion correction	-0.021216155	Eh

Report data

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