isoxaben_CONF174_gas

Title:	isoxaben_CONF174_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371542
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_CONF174_gas
O	1.570129	-0.468138	-1.633991
O	-1.025209	0.248132	1.483818
O	-2.598965	-2.368742	1.533318
O	-2.772411	1.202964	-1.399781
N	2.882838	-0.101025	-1.469562
N	-0.438255	-0.502176	-0.571846
C	4.285721	0.874363	0.281569
C	4.094723	2.294783	0.847344
C	4.671784	-0.103483	1.415907
C	2.972214	0.387891	-0.269126
C	5.358577	0.869169	-0.808238
C	3.594889	3.329515	-0.151296
C	5.987199	0.189018	2.125533
C	1.717777	0.362266	0.403264
C	0.894864	-0.186603	-0.523908
C	-1.340226	-0.228497	0.424848
C	-2.749435	-0.589558	0.063886
C	-3.374687	-1.661100	0.701204
C	-3.464616	0.196386	-0.838368
C	-4.712162	-1.947243	0.435539
C	-4.802773	-0.082076	-1.106713
C	-5.402822	-1.149235	-0.460666
C	-3.164786	-3.436325	2.252347
C	-3.431717	2.080013	-2.279546
H	3.403642	2.251323	1.695197
H	5.049112	2.632904	1.258903
H	3.866755	-0.119790	2.156552
H	5.581481	-0.144405	-1.141477
H	6.281543	1.314258	-0.435287
H	5.050130	1.431924	-1.687627
H	4.288169	3.461614	-0.981829
H	2.625093	3.056822	-0.568050
H	3.481700	4.299921	0.332609
H	6.174025	-0.566314	2.889284
H	6.837322	0.171653	1.443703
H	5.982142	1.156248	2.628013
H	-0.782168	-0.899639	-1.431857
H	-5.219538	-2.773271	0.912408
H	-5.378897	0.515653	-1.798126
H	-6.442644	-1.367952	-0.664484
H	-3.533196	-4.228213	1.593321
H	-3.981411	-3.107461	2.901161
H	-2.369917	-3.841903	2.873037
H	-3.813657	1.565383	-3.166226
H	-4.257893	2.604829	-1.791620
H	-2.691607	2.811137	-2.594711
H	1.473163	0.694491	1.394261
H	4.710306	-1.111946	0.994228

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	1.372958
O1	C15	1.329485
O2	C16	1.203257
O3	C23	1.406019
O3	C18	1.339745
O4	C19	1.344445
O4	C24	1.406373
N5	C10	1.299259
N6	C16	1.371806
N6	C15	1.370799
N6	H37	1.007905
C7	C11	1.529289
C7	C8	1.540836
C7	C10	1.505065
C7	C9	1.546593
C8	H26	1.092962
C8	H25	1.094686
C8	C12	1.522428
C9	H48	1.093753
C9	C13	1.522972
C9	H27	1.094026
C10	C14	1.423509
C11	H30	1.088650
C11	H29	1.090442
C11	H28	1.089985
C12	H31	1.089896
C12	H32	1.090206
C12	H33	1.090259
C13	H35	1.089910
C13	H34	1.090296
C13	H36	1.089975
C14	H47	1.073445
C14	C15	1.355762
C16	C17	1.498842
C17	C18	1.394746
C17	C19	1.394006
C18	C20	1.393304
C19	C21	1.392916
C20	H38	1.080350
C20	C22	1.384562
C21	H39	1.080394
C21	C22	1.384292
C22	H40	1.081947
C23	H43	1.086999
C23	H42	1.093612
C23	H41	1.094133
C24	H44	1.094040
C24	H46	1.087030
C24	H45	1.093650

Total SCF energy

	Value	Units
Total Energy	-1110.83076712	Eh
Nuclear Repulsion	2086.83613608	Eh
Electronic Energy	-3197.66690320	Eh
One Electron Energy	-5658.25299199	Eh
Two Electron Energy	2460.58608879	Eh
Potential Energy	-2216.91278397	Eh
Kinetic Energy	1106.08201684	Eh
Virial Ratio	2.00429331
Dispersion correction	-0.021982811	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.83837	-26.57897	-1.74060
y	9.60724	-9.98641	-0.37917
z	5.82185	-6.01354	-0.19169
μ [Debye]			4.55415

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.83076712	Eh
Final Single Point Energy	-1110.85274993
Nuclear Repulsion	2086.83613608	Eh
Dispersion correction	-0.021982811	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License