oxadixyl_CONF1_gas

Title:	oxadixyl_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379938
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_CONF1_gas
O	2.469344	-1.946642	0.620782
O	1.944151	-1.294120	-1.456923
O	-0.416012	2.070412	-1.496439
O	2.527815	1.329953	0.232437
N	0.701843	-0.665903	0.386365
N	-0.100036	0.262927	-0.209859
C	0.906027	-0.675772	1.814650
C	-1.504099	0.032304	-0.077137
C	1.885272	-1.842523	1.914218
C	-2.092509	-1.030684	-0.765585
C	-2.243567	0.856692	0.775307
C	1.721376	-1.295362	-0.282487
C	0.358206	1.370799	-0.890051
C	-3.447850	-1.268798	-0.567807
C	-3.597481	0.585490	0.940649
C	-1.309797	-1.904280	-1.697539
C	-1.635448	2.032979	1.479707
C	-4.196983	-0.470809	0.278809
C	1.841487	1.692256	-0.930646
C	3.918184	1.468043	0.103418
H	-0.024202	-0.868725	2.350417
H	1.331699	0.267953	2.163094
H	2.674349	-1.677366	2.645491
H	1.375941	-2.778829	2.153491
H	-3.920975	-2.086568	-1.097186
H	-4.185207	1.215017	1.597329
H	-0.721311	-2.646334	-1.155552
H	-1.981663	-2.448217	-2.359825
H	-0.617144	-1.335951	-2.314774
H	-0.632927	1.831171	1.856998
H	-1.557738	2.886569	0.804977
H	-2.250976	2.335858	2.325667
H	-5.251593	-0.669214	0.418232
H	1.906721	2.772456	-1.110368
H	2.254483	1.192367	-1.817459
H	4.211628	2.506233	-0.093622
H	4.316730	0.838699	-0.700000
H	4.370994	1.156008	1.043169

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	1.341461
O1	C9	1.423010
O2	C12	1.195379
O3	C13	1.206888
O4	C20	1.403154
O4	C19	1.398239
N5	C7	1.442840
N5	C12	1.372235
N5	N6	1.364265
N6	C8	1.429054
N6	C13	1.378415
C7	H21	1.090689
C7	C9	1.526480
C7	H22	1.092349
C8	C11	1.397530
C8	C10	1.396471
C9	H23	1.088430
C9	H24	1.092400
C10	C14	1.390239
C10	C16	1.498114
C11	C15	1.390673
C11	C17	1.499880
C13	C19	1.518257
C14	H25	1.082976
C14	C18	1.383743
C15	H26	1.083030
C15	C18	1.383186
C16	H27	1.091197
C16	H28	1.088988
C16	H29	1.088000
C17	H30	1.090011
C17	H32	1.089155
C17	H31	1.090832
C18	H33	1.082130
C19	H34	1.096990
C19	H35	1.098586
C20	H37	1.095625
C20	H36	1.096710
C20	H38	1.088823

Total SCF energy

	Value	Units
Total Energy	-954.80426567	Eh
Nuclear Repulsion	1724.64228711	Eh
Electronic Energy	-2679.44655278	Eh
One Electron Energy	-4727.55893701	Eh
Two Electron Energy	2048.11238423	Eh
Potential Energy	-1905.64051298	Eh
Kinetic Energy	950.83624731	Eh
Virial Ratio	2.00417319
Dispersion correction	-0.022032648	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.24111	-0.92447	0.31664
y	2.70167	-2.89178	-0.19011
z	6.21610	-4.28532	1.93078
μ [Debye]			4.99664

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-954.80426567	Eh
Final Single Point Energy	-954.82629832
Nuclear Repulsion	1724.64228711	Eh
Dispersion correction	-0.022032648	Eh

Report data

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