oxadixyl_CONF15_gas

Title:	oxadixyl_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379936
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_CONF15_gas
O	2.414653	-2.599626	-1.017307
O	1.811195	-2.267234	1.112619
O	2.362485	0.760719	0.540636
O	0.119101	2.971949	1.006384
N	0.863371	-1.078330	-0.635918
N	0.312383	-0.094039	0.138933
C	1.272931	-0.816107	-1.998948
C	-1.108943	0.037434	0.107671
C	2.002485	-2.122735	-2.290398
C	-1.882376	-0.759752	0.962598
C	-1.697264	0.941961	-0.779451
C	1.712907	-2.001382	-0.043441
C	1.171561	0.796348	0.742653
C	-3.263443	-0.633737	0.908986
C	-3.087336	1.034335	-0.800223
C	-1.259895	-1.727392	1.922414
C	-0.921713	1.820347	-1.718918
C	-3.864914	0.255018	0.032299
C	0.530812	1.816349	1.679702
C	1.171288	3.799333	0.578065
H	1.933341	0.053110	-2.064322
H	0.416998	-0.665117	-2.656488
H	1.340813	-2.857757	-2.755155
H	2.879608	-1.991608	-2.921410
H	-3.874737	-1.237351	1.568065
H	-3.558297	1.733531	-1.480613
H	-1.993267	-2.056084	2.656974
H	-0.886071	-2.614537	1.411879
H	-0.411172	-1.304155	2.455794
H	-1.158668	2.868162	-1.538254
H	0.155902	1.718094	-1.631256
H	-1.190316	1.599875	-2.753472
H	-4.943206	0.342324	0.005336
H	1.279470	2.041752	2.449998
H	-0.351568	1.405823	2.172756
H	1.764484	3.357912	-0.229056
H	1.855985	4.045817	1.397971
H	0.724501	4.722483	0.211714

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	1.341178
O1	C9	1.420587
O2	C12	1.190299
O3	C13	1.208462
O4	C19	1.399384
O4	C20	1.405389
N5	N6	1.368507
N5	C7	1.447187
N5	C12	1.387359
N6	C13	1.376755
N6	C8	1.427736
C7	H21	1.093597
C7	C9	1.524621
C7	H22	1.089852
C8	C10	1.401643
C8	C11	1.396881
C9	H24	1.088446
C9	H23	1.092733
C10	C14	1.387840
C10	C16	1.498351
C11	C15	1.393293
C11	C17	1.501879
C13	C19	1.526113
C14	C18	1.385725
C14	H25	1.082781
C15	H26	1.083333
C15	C18	1.380237
C16	H28	1.089686
C16	H29	1.088097
C16	H27	1.088784
C17	H31	1.085999
C17	H30	1.089359
C17	H32	1.091356
C18	H33	1.082157
C19	H34	1.097566
C19	H35	1.090976
C20	H36	1.094613
C20	H38	1.089054
C20	H37	1.096271

Total SCF energy

	Value	Units
Total Energy	-954.80163789	Eh
Nuclear Repulsion	1713.39517191	Eh
Electronic Energy	-2668.19680980	Eh
One Electron Energy	-4704.99569609	Eh
Two Electron Energy	2036.79888629	Eh
Potential Energy	-1905.64240603	Eh
Kinetic Energy	950.84076814	Eh
Virial Ratio	2.00416565
Dispersion correction	-0.022161001	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.96073	4.69884	-1.26189
y	10.08390	-9.23127	0.85263
z	-3.88880	2.42859	-1.46021
μ [Debye]			5.36288

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-954.80163789	Eh
Final Single Point Energy	-954.82379889
Nuclear Repulsion	1713.39517191	Eh
Dispersion correction	-0.022161001	Eh

Report data

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