isoxaben_CONF15_gas

Title:	isoxaben_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371543
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_CONF15_gas
O	1.241393	1.686515	1.820563
O	-3.150928	0.840381	2.084321
O	-2.550470	-2.075260	1.353570
O	-1.750942	1.868033	-0.914431
N	2.437428	1.440148	1.193167
N	-0.923747	1.022783	1.915783
C	3.275845	-0.050308	-0.561774
C	3.406735	-1.573354	-0.360576
C	2.822105	0.194430	-2.017069
C	2.207752	0.476499	0.353337
C	4.616262	0.635365	-0.300236
C	3.775716	-2.021848	1.045613
C	2.564311	1.647246	-2.389277
C	0.855554	0.042739	0.409015
C	0.312315	0.859500	1.348197
C	-2.153839	0.605487	1.454365
C	-2.163208	-0.135563	0.157299
C	-2.411265	-1.505923	0.148256
C	-1.979952	0.552242	-1.039450
C	-2.458806	-2.196473	-1.061719
C	-2.022669	-0.130959	-2.252097
C	-2.264439	-1.494832	-2.239419
C	-2.847461	-3.447006	1.430820
C	-1.462452	2.619762	-2.068173
H	2.465230	-2.050065	-0.650804
H	4.155187	-1.940672	-1.069720
H	3.585116	-0.223179	-2.681479
H	5.372316	0.236959	-0.979810
H	4.962218	0.478908	0.719957
H	4.561797	1.712326	-0.447691
H	3.048281	-1.680473	1.782637
H	3.809267	-3.110216	1.099884
H	4.754554	-1.654425	1.352027
H	3.460194	2.260887	-2.302489
H	2.223877	1.718831	-3.422995
H	1.797501	2.094988	-1.755837
H	-0.960184	1.591618	2.750779
H	-2.643340	-3.260290	-1.099551
H	-1.879870	0.376815	-3.194830
H	-2.302741	-2.029120	-3.179534
H	-2.949880	-3.679034	2.487874
H	-2.048653	-4.066690	1.012410
H	-3.786607	-3.692451	0.926899
H	-0.569302	2.252143	-2.581524
H	-2.299865	2.629865	-2.771550
H	-1.277829	3.637296	-1.733325
H	0.391680	-0.746932	-0.152456
H	1.912582	-0.385415	-2.203229

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	1.372888
O1	C15	1.330515
O2	C16	1.202583
O3	C23	1.405652
O3	C18	1.340263
O4	C24	1.406927
O4	C19	1.341410
N5	C10	1.298724
N6	H37	1.010999
N6	C15	1.369914
N6	C16	1.378466
C7	C9	1.543911
C7	C8	1.541844
C7	C11	1.528158
C7	C10	1.501924
C8	C12	1.521401
C8	H26	1.094526
C8	H25	1.094494
C9	C13	1.521733
C9	H48	1.094581
C9	H27	1.094543
C10	C14	1.421157
C11	H30	1.088372
C11	H29	1.088558
C11	H28	1.091863
C12	H33	1.089501
C12	H32	1.090237
C12	H31	1.090368
C13	H34	1.089355
C13	H36	1.090741
C13	H35	1.090684
C14	H47	1.074248
C14	C15	1.358039
C16	C17	1.493862
C17	C18	1.392660
C17	C19	1.392432
C18	C20	1.393972
C19	C21	1.392516
C20	H38	1.080366
C20	C22	1.384578
C21	H39	1.080265
C21	C22	1.385194
C22	H40	1.082011
C23	H42	1.094152
C23	H41	1.087056
C23	H43	1.093698
C24	H46	1.087007
C24	H44	1.093796
C24	H45	1.093664

Total SCF energy

	Value	Units
Total Energy	-1110.82756997	Eh
Nuclear Repulsion	2230.52075767	Eh
Electronic Energy	-3341.34832764	Eh
One Electron Energy	-5944.94824624	Eh
Two Electron Energy	2603.59991860	Eh
Potential Energy	-2216.91861609	Eh
Kinetic Energy	1106.09104612	Eh
Virial Ratio	2.00428222
Dispersion correction	-0.026441080	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.32590	-24.20046	0.12544
y	-9.08680	7.86719	-1.21961
z	-16.85397	15.27395	-1.58002
μ [Debye]			5.08338

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.82756997	Eh
Final Single Point Energy	-1110.85401105
Nuclear Repulsion	2230.52075767	Eh
Dispersion correction	-0.026441080	Eh

Report data

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