oxadixyl_CONF2_water

Title:	oxadixyl_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379915
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_CONF2_water
O	2.562044	-2.578413	0.316814
O	2.484667	-0.971676	-1.233825
O	2.162793	1.004335	1.093343
O	-0.032195	2.638099	-0.990256
N	0.864902	-1.186904	0.405625
N	0.309713	0.052592	0.227991
C	0.813344	-1.864666	1.690289
C	-1.098005	0.079068	-0.013735
C	1.713493	-3.048756	1.377531
C	-1.967951	0.350806	1.045214
C	-1.569563	-0.218801	-1.298528
C	2.011563	-1.511052	-0.267313
C	1.060720	1.136848	0.597046
C	-3.338166	0.360585	0.783606
C	-2.941170	-0.205566	-1.512547
C	-1.519016	0.635361	2.449834
C	-0.647957	-0.571137	-2.423927
C	-3.821933	0.088801	-0.481296
C	0.459461	2.507673	0.313623
C	0.996514	2.709550	-1.956181
H	-0.197973	-2.177452	1.942595
H	1.209976	-1.240485	2.493492
H	2.334113	-3.349582	2.216635
H	1.147322	-3.907394	1.016849
H	-4.026436	0.576701	1.591522
H	-3.324699	-0.421975	-2.501873
H	-1.772464	1.656496	2.739188
H	-2.031272	-0.026553	3.148594
H	-0.452832	0.509573	2.618612
H	-0.360955	-1.624066	-2.380775
H	-1.139119	-0.412385	-3.382862
H	0.270020	0.010170	-2.415191
H	-4.887781	0.101552	-0.667786
H	1.239867	3.245221	0.533376
H	-0.364407	2.699843	1.005246
H	0.525510	2.809221	-2.932440
H	1.627402	1.814310	-1.971600
H	1.644437	3.577194	-1.791473

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	1.335475
O1	C9	1.437492
O2	C12	1.203702
O3	C13	1.215909
O4	C19	1.399585
O4	C20	1.412926
N5	N6	1.369722
N5	C12	1.368484
N5	C7	1.453403
N6	C13	1.369607
N6	C8	1.428567
C7	C9	1.519919
C7	H22	1.091812
C7	H21	1.088235
C8	C11	1.400638
C8	C10	1.397147
C9	H24	1.089908
C9	H23	1.086168
C10	C16	1.501823
C10	C14	1.394999
C11	C15	1.388267
C11	C17	1.496670
C13	C19	1.523484
C14	C18	1.381258
C14	H25	1.083120
C15	C18	1.387759
C15	H26	1.082910
C16	H29	1.086764
C16	H27	1.091182
C16	H28	1.090322
C17	H32	1.086589
C17	H30	1.092196
C17	H31	1.089036
C18	H33	1.082115
C19	H34	1.096039
C19	H35	1.092717
C20	H37	1.095314
C20	H36	1.088513
C20	H38	1.095326

Solvation input


CPCM Dielectric	-0.04440736Eh
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	-954.82317988	Eh
Nuclear Repulsion	1728.99939459	Eh
Electronic Energy	-2683.82257447	Eh
One Electron Energy	-4737.11574885	Eh
Two Electron Energy	2053.29317438	Eh
Potential Energy	-1905.62351953	Eh
Kinetic Energy	950.80033964	Eh
Virial Ratio	2.00423100
Dispersion correction	-0.022641884	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.18332	5.45688	-2.72643
y	3.91189	-4.55444	-0.64255
z	1.12849	0.65153	1.78002
μ [Debye]			8.43586

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-954.82317988	Eh
Final Single Point Energy	-954.84582177
CPCM Dielectric	-0.04440736	Eh
Nuclear Repulsion	1728.99939459	Eh
Dispersion correction	-0.022641884	Eh

Report data

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