isoxaben_CONF377_gas

Title:	isoxaben_CONF377_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371532
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_CONF377_gas
O	1.238146	0.909914	2.214420
O	-3.137766	1.598146	1.489658
O	-1.454222	-1.508232	1.606206
O	-2.681618	1.704625	-1.551140
N	2.427707	0.473670	1.694072
N	-0.902853	1.446460	1.621748
C	3.307508	-0.202457	-0.490226
C	2.820147	-1.504246	-1.159601
C	3.540138	0.838390	-1.605128
C	2.224435	0.296248	0.422661
C	4.603189	-0.452907	0.279626
C	2.468604	-2.639305	-0.209886
C	3.953053	2.226070	-1.137482
C	0.893187	0.635350	0.058466
C	0.338319	1.002250	1.239072
C	-2.119828	1.089643	1.092293
C	-2.099023	0.049034	0.020223
C	-1.780255	-1.277227	0.325369
C	-2.444196	0.399095	-1.275931
C	-1.813226	-2.243454	-0.672187
C	-2.475140	-0.563393	-2.280647
C	-2.159887	-1.871287	-1.964857
C	-1.110047	-2.813828	1.999189
C	-4.048408	2.048465	-1.700879
H	1.945231	-1.276815	-1.776302
H	3.598018	-1.835787	-1.854279
H	4.303548	0.438958	-2.280109
H	5.372715	-0.817217	-0.403889
H	4.475271	-1.190393	1.070109
H	4.975696	0.451934	0.756476
H	2.087640	-3.495904	-0.766543
H	3.330087	-2.981448	0.362771
H	1.697825	-2.338482	0.500842
H	4.067236	2.893960	-1.991445
H	3.207955	2.667821	-0.475438
H	4.904220	2.216656	-0.606356
H	-0.947345	2.059742	2.423817
H	-1.569673	-3.275671	-0.464539
H	-2.721599	-0.279583	-3.295125
H	-2.176207	-2.625647	-2.740234
H	-0.871878	-2.762517	3.058334
H	-0.233430	-3.185603	1.461811
H	-1.937531	-3.514831	1.857616
H	-4.610347	1.850800	-0.786159
H	-4.083414	3.114550	-1.914690
H	-4.514817	1.509059	-2.530815
H	0.442837	0.621458	-0.917588
H	2.628946	0.922324	-2.205540

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	1.369718
O1	C15	1.330232
O2	C16	1.205268
O3	C18	1.341717
O3	C23	1.406227
O4	C24	1.417308
O4	C19	1.355182
N5	C10	1.299725
N6	H37	1.010648
N6	C15	1.372688
N6	C16	1.374289
C7	C10	1.501705
C7	C8	1.542802
C7	C11	1.527804
C7	C9	1.542882
C8	H26	1.094340
C8	H25	1.094314
C8	C12	1.521151
C9	C13	1.521462
C9	H48	1.094445
C9	H27	1.094505
C10	C14	1.421214
C11	H28	1.091826
C11	H29	1.088628
C11	H30	1.088524
C12	H32	1.089565
C12	H33	1.090747
C12	H31	1.090304
C13	H36	1.089450
C13	H34	1.090123
C13	H35	1.090237
C14	H47	1.075030
C14	C15	1.355111
C16	C17	1.494200
C17	C19	1.386255
C17	C18	1.397747
C18	C20	1.389172
C19	C21	1.391688
C20	C22	1.389128
C20	H38	1.080698
C21	C22	1.381917
C21	H39	1.081876
C22	H40	1.081913
C23	H41	1.086805
C23	H42	1.093366
C23	H43	1.093699
C24	H44	1.091586
C24	H45	1.087878
C24	H46	1.094207

Total SCF energy

	Value	Units
Total Energy	-1110.82451320	Eh
Nuclear Repulsion	2238.80077648	Eh
Electronic Energy	-3349.62528969	Eh
One Electron Energy	-5961.66332152	Eh
Two Electron Energy	2612.03803184	Eh
Potential Energy	-2216.92545583	Eh
Kinetic Energy	1106.10094263	Eh
Virial Ratio	2.00427047
Dispersion correction	-0.027327547	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.00946	-22.03985	-0.03039
y	-10.07070	8.93484	-1.13586
z	-13.16255	12.05048	-1.11206
μ [Debye]			4.04120

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.8245132	Eh
Final Single Point Energy	-1110.85184075
Nuclear Repulsion	2238.80077648	Eh
Dispersion correction	-0.027327547	Eh

Report data

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