oxadixyl_CONF11_gas

Title:	oxadixyl_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379937
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_CONF11_gas
O	2.307651	-1.069681	2.084579
O	1.677214	1.079401	2.111528
O	-0.278849	2.194571	-1.428624
O	2.718479	0.491830	-1.374223
N	0.838634	-0.436350	0.584091
N	0.024401	0.382901	-0.139305
C	1.147323	-1.782906	0.173867
C	-1.373442	0.077576	-0.102985
C	1.907687	-2.257352	1.411806
C	-1.945445	-0.567119	-1.204080
C	-2.126824	0.400421	1.027448
C	1.601684	-0.017987	1.643832
C	0.494492	1.439392	-0.892996
C	-3.289291	-0.916400	-1.142521
C	-3.468079	0.031430	1.048455
C	-1.166384	-0.854998	-2.453126
C	-1.543836	1.130012	2.198891
C	-4.046486	-0.626295	-0.021615
C	2.005655	1.635926	-0.996406
C	2.640077	0.218572	-2.748491
H	1.759524	-1.795313	-0.730401
H	0.242207	-2.367191	0.000411
H	1.270801	-2.846666	2.075221
H	2.794427	-2.839855	1.169614
H	-3.744959	-1.417735	-1.987359
H	-4.067031	0.277397	1.916480
H	-0.198278	-1.313446	-2.251268
H	-1.717884	-1.532951	-3.102909
H	-0.983306	0.062194	-3.015140
H	-0.997276	0.459687	2.863942
H	-0.853149	1.914020	1.897799
H	-2.336816	1.588257	2.788209
H	-5.091824	-0.903712	0.013181
H	2.395097	1.970723	-0.033264
H	2.148601	2.456758	-1.709229
H	3.017354	1.052252	-3.352572
H	1.619562	0.000355	-3.084608
H	3.260097	-0.654954	-2.947324

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	1.422377
O1	C12	1.341159
O2	C12	1.195284
O3	C13	1.206337
O4	C19	1.399935
O4	C20	1.403364
N5	C7	1.441106
N5	C12	1.371249
N5	N6	1.362883
N6	C8	1.431261
N6	C13	1.380293
C7	H22	1.091197
C7	H21	1.092083
C7	C9	1.528315
C8	C11	1.396314
C8	C10	1.398295
C9	H24	1.088244
C9	H23	1.092261
C10	C14	1.389859
C10	C16	1.499975
C11	C17	1.498151
C11	C15	1.391244
C13	C19	1.527394
C14	C18	1.383451
C14	H25	1.082923
C15	C18	1.382826
C15	H26	1.082918
C16	H29	1.091155
C16	H27	1.090023
C16	H28	1.089032
C17	H31	1.087370
C17	H30	1.091034
C17	H32	1.089083
C18	H33	1.082082
C19	H34	1.091511
C19	H35	1.096501
C20	H37	1.096378
C20	H36	1.096483
C20	H38	1.089499

Total SCF energy

	Value	Units
Total Energy	-954.80240449	Eh
Nuclear Repulsion	1723.29215740	Eh
Electronic Energy	-2678.09456190	Eh
One Electron Energy	-4724.55819788	Eh
Two Electron Energy	2046.46363598	Eh
Potential Energy	-1905.63544547	Eh
Kinetic Energy	950.83304098	Eh
Virial Ratio	2.00417462
Dispersion correction	-0.022598363	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.49395	1.39767	-0.09628
y	-6.17798	4.15374	-2.02424
z	-8.52843	7.68228	-0.84615
μ [Debye]			5.58201

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-954.80240449	Eh
Final Single Point Energy	-954.82500286
Nuclear Repulsion	1723.2921574	Eh
Dispersion correction	-0.022598363	Eh

Report data

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