oxadixyl_CONF20_gas

Title:	oxadixyl_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379934
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_CONF20_gas
O	2.481160	-2.807862	-0.143740
O	2.352563	-1.099848	-1.587402
O	2.443394	0.746178	0.977692
O	0.232810	2.541255	-0.903541
N	0.921423	-1.292580	0.224564
N	0.462684	-0.004413	0.186284
C	0.982808	-2.030207	1.467930
C	-0.945786	0.165857	0.047978
C	1.742487	-3.259868	0.982361
C	-1.715771	0.461316	1.175506
C	-1.532021	0.002162	-1.214389
C	1.967526	-1.658422	-0.610348
C	1.347663	0.992528	0.538044
C	-3.093014	0.615417	1.017285
C	-2.906106	0.155227	-1.324682
C	-1.141605	0.638145	2.554477
C	-0.711064	-0.315881	-2.423576
C	-3.685374	0.463618	-0.219521
C	0.853414	2.415256	0.336869
C	-0.774166	3.512768	-0.947823
H	-0.011643	-2.278079	1.840234
H	1.530203	-1.481808	2.239731
H	2.433016	-3.656725	1.724226
H	1.061438	-4.056407	0.672624
H	-3.700800	0.847010	1.883783
H	-3.372540	0.038190	-2.294967
H	-1.764082	0.132090	3.292819
H	-0.130847	0.252449	2.664339
H	-1.114972	1.692529	2.839428
H	0.177853	0.307490	-2.482914
H	-0.374164	-1.352899	-2.417308
H	-1.297326	-0.170474	-3.329862
H	-4.755674	0.582273	-0.326924
H	1.724822	3.073575	0.431600
H	0.172442	2.666870	1.164254
H	-0.390987	4.522238	-0.754372
H	-1.574965	3.301636	-0.227727
H	-1.202545	3.495581	-1.948310

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	1.420581
O1	C12	1.342667
O2	C12	1.189493
O3	C13	1.206070
O4	C19	1.392710
O4	C20	1.399928
N5	C12	1.387534
N5	C7	1.447004
N5	N6	1.367948
N6	C13	1.378700
N6	C8	1.425450
C7	C9	1.524781
C7	H22	1.093645
C7	H21	1.090405
C8	C11	1.401441
C8	C10	1.396958
C9	H23	1.088434
C9	H24	1.092812
C10	C16	1.504160
C10	C14	1.394840
C11	C15	1.386976
C11	C17	1.495746
C13	C19	1.519509
C14	C18	1.379718
C14	H25	1.083447
C15	C18	1.386991
C15	H26	1.082918
C16	H28	1.087411
C16	H29	1.092535
C16	H27	1.090284
C17	H31	1.090389
C17	H32	1.089128
C17	H30	1.087330
C18	H33	1.082200
C19	H34	1.096225
C19	H35	1.100726
C20	H37	1.097449
C20	H36	1.096941
C20	H38	1.088475

Total SCF energy

	Value	Units
Total Energy	-954.80094048	Eh
Nuclear Repulsion	1729.56310686	Eh
Electronic Energy	-2684.36404734	Eh
One Electron Energy	-4737.36199003	Eh
Two Electron Energy	2052.99794269	Eh
Potential Energy	-1905.64314379	Eh
Kinetic Energy	950.84220331	Eh
Virial Ratio	2.00416340
Dispersion correction	-0.022854307	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.38884	10.17380	-2.21504
y	7.05604	-6.95144	0.10460
z	4.59044	-3.14388	1.44656
μ [Debye]			6.72972

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-954.80094048	Eh
Final Single Point Energy	-954.82379479
Nuclear Repulsion	1729.56310686	Eh
Dispersion correction	-0.022854307	Eh

Report data

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