isoxaben_CONF192_gas

Title:	isoxaben_CONF192_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371539
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
isoxaben_CONF192_gas
O	1.781387	-1.159757	-0.498412
O	-1.311758	1.393018	0.417393
O	-2.226875	-1.894941	1.462180
O	-3.228079	1.167219	-1.864045
N	3.062249	-0.704234	-0.302459
N	-0.395254	-0.512410	-0.396178
C	4.152504	1.374374	0.412681
C	4.066693	1.727833	1.914140
C	5.472056	0.637150	0.126956
C	2.951288	0.537581	0.065341
C	4.088239	2.683805	-0.381819
C	4.092382	0.548404	2.874107
C	5.831832	0.441989	-1.340489
C	1.589491	0.945850	0.127551
C	0.924068	-0.176969	-0.238241
C	-1.450395	0.278083	-0.013358
C	-2.783620	-0.379605	-0.200980
C	-3.160769	-1.459218	0.598163
C	-3.685640	0.146403	-1.127793
C	-4.432207	-2.014781	0.476152
C	-4.957046	-0.408718	-1.258051
C	-5.308404	-1.476960	-0.450436
C	-2.535092	-2.966057	2.319963
C	-4.082101	1.771338	-2.802405
H	4.895942	2.404663	2.143926
H	3.153837	2.305954	2.085623
H	6.271697	1.206399	0.613171
H	4.033019	2.510223	-1.455918
H	4.975511	3.288696	-0.183567
H	3.217625	3.278587	-0.101872
H	3.985872	0.896451	3.901843
H	3.278145	-0.149400	2.677862
H	5.026957	-0.008764	2.816450
H	6.751948	-0.137274	-1.423361
H	5.055972	-0.101051	-1.877219
H	6.004352	1.388707	-1.852881
H	-0.590503	-1.443930	-0.727721
H	-4.748258	-2.847056	1.087967
H	-5.670653	-0.024328	-1.972375
H	-6.297035	-1.905611	-0.547626
H	-3.370924	-2.731782	2.984918
H	-1.647767	-3.139355	2.923545
H	-2.767562	-3.881950	1.768787
H	-3.514500	2.579983	-3.255935
H	-4.389796	1.075531	-3.588805
H	-4.975793	2.192582	-2.333345
H	1.179952	1.900774	0.397057
H	5.454029	-0.338736	0.614503

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	N5	1.373501
O1	C15	1.329871
O2	C16	1.203265
O3	C23	1.406442
O3	C18	1.344819
O4	C19	1.339214
O4	C24	1.405287
N5	C10	1.299882
N6	H37	1.007855
N6	C16	1.372863
N6	C15	1.370429
C7	C8	1.544887
C7	C11	1.532961
C7	C10	1.504589
C7	C9	1.538296
C8	H26	1.094046
C8	H25	1.094785
C8	C12	1.520937
C9	H48	1.091046
C9	C13	1.523457
C9	H27	1.095388
C10	C14	1.423041
C11	H29	1.091993
C11	H30	1.090919
C11	H28	1.089435
C12	H31	1.090285
C12	H33	1.089583
C12	H32	1.090149
C13	H35	1.088545
C13	H34	1.090425
C13	H36	1.090222
C14	H47	1.073422
C14	C15	1.355476
C16	C17	1.498414
C17	C19	1.396176
C17	C18	1.395147
C18	C20	1.392872
C19	C21	1.393413
C20	H38	1.080226
C20	C22	1.384030
C21	H39	1.080393
C21	C22	1.384498
C22	H40	1.081933
C23	H42	1.087055
C23	H41	1.093465
C23	H43	1.093937
C24	H45	1.094189
C24	H44	1.087091
C24	H46	1.093686

Total SCF energy

	Value	Units
Total Energy	-1110.83077679	Eh
Nuclear Repulsion	2092.57032945	Eh
Electronic Energy	-3203.40110624	Eh
One Electron Energy	-5669.76325493	Eh
Two Electron Energy	2466.36214869	Eh
Potential Energy	-2216.91188111	Eh
Kinetic Energy	1106.08110432	Eh
Virial Ratio	2.00429414
Dispersion correction	-0.022054047	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.20463	-25.93954	-1.73491
y	7.11257	-7.74460	-0.63203
z	4.36313	-4.56489	-0.20176
μ [Debye]			4.72122

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.83077679	Eh
Final Single Point Energy	-1110.85283084
Nuclear Repulsion	2092.57032945	Eh
Dispersion correction	-0.022054047	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License