isoxaben_CONF389_gas

Title:	isoxaben_CONF389_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371529
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_CONF389_gas
O	1.280299	1.065768	2.187176
O	-3.139971	1.530363	1.554907
O	-1.484284	-1.586037	1.526853
O	-2.687832	1.772043	-1.486272
N	2.482260	0.652786	1.671649
N	-0.904946	1.382400	1.650667
C	3.328808	-0.219555	-0.455915
C	2.951109	-1.650717	-0.891736
C	3.389507	0.653736	-1.726485
C	2.245779	0.306176	0.442124
C	4.681654	-0.219344	0.254555
C	2.796931	-2.662014	0.234353
C	3.650168	2.135276	-1.497934
C	0.879297	0.496323	0.099729
C	0.340802	0.971055	1.250633
C	-2.126871	1.039489	1.124086
C	-2.119194	0.044015	0.011154
C	-1.808538	-1.296202	0.258026
C	-2.458090	0.454765	-1.268991
C	-1.842257	-2.215857	-0.782829
C	-2.490049	-0.461436	-2.316307
C	-2.182971	-1.783893	-2.058724
C	-1.089500	-2.897775	1.844836
C	-4.053321	2.129720	-1.622111
H	2.017583	-1.609977	-1.461489
H	3.715212	-1.999643	-1.593291
H	4.167087	0.241608	-2.377163
H	5.448421	-0.616756	-0.413314
H	4.671636	-0.826341	1.158227
H	4.982979	0.782176	0.556658
H	2.478716	-3.626401	-0.163223
H	3.729830	-2.827171	0.772281
H	2.051354	-2.340344	0.962903
H	3.653800	2.669564	-2.448151
H	2.881556	2.589380	-0.872067
H	4.613876	2.316294	-1.022840
H	-0.944567	1.982851	2.462914
H	-1.604945	-3.257787	-0.621971
H	-2.730394	-0.130190	-3.317839
H	-2.200249	-2.502337	-2.867547
H	-0.848386	-2.897741	2.904762
H	-0.201969	-3.204747	1.284042
H	-1.890485	-3.621196	1.667306
H	-4.610642	1.921881	-0.706792
H	-4.080382	3.199144	-1.819667
H	-4.529249	1.606788	-2.457188
H	0.403475	0.329322	-0.849310
H	2.450713	0.538927	-2.277134

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	1.371507
O1	C15	1.329939
O2	C16	1.205378
O3	C18	1.341293
O3	C23	1.406280
O4	C24	1.418078
O4	C19	1.354701
N5	C10	1.299151
N6	H37	1.010869
N6	C15	1.371539
N6	C16	1.374036
C7	C8	1.542991
C7	C11	1.528058
C7	C10	1.501938
C7	C9	1.542942
C8	H25	1.094417
C8	H26	1.094432
C8	C12	1.521371
C9	H27	1.094469
C9	C13	1.521559
C9	H48	1.094408
C10	C14	1.421500
C11	H29	1.088655
C11	H28	1.091749
C11	H30	1.088625
C12	H31	1.090582
C12	H32	1.089470
C12	H33	1.090936
C13	H35	1.090268
C13	H34	1.090133
C13	H36	1.089594
C14	H47	1.074696
C14	C15	1.356439
C16	C17	1.493200
C17	C19	1.386484
C17	C18	1.397725
C18	C20	1.389346
C19	C21	1.391875
C20	C22	1.389456
C20	H38	1.080653
C21	C22	1.381860
C21	H39	1.081922
C22	H40	1.081968
C23	H41	1.087005
C23	H42	1.093816
C23	H43	1.093815
C24	H44	1.091610
C24	H45	1.087855
C24	H46	1.094221

Total SCF energy

	Value	Units
Total Energy	-1110.82482996	Eh
Nuclear Repulsion	2233.57173888	Eh
Electronic Energy	-3344.39656884	Eh
One Electron Energy	-5951.12909342	Eh
Two Electron Energy	2606.73252458	Eh
Potential Energy	-2216.91860341	Eh
Kinetic Energy	1106.09377344	Eh
Virial Ratio	2.00427727
Dispersion correction	-0.026964915	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.18110	-22.27376	-0.09266
y	-10.49703	9.25346	-1.24357
z	-13.14484	11.99186	-1.15298
μ [Debye]			4.31689

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.82482996	Eh
Final Single Point Energy	-1110.85179488
Nuclear Repulsion	2233.57173888	Eh
Dispersion correction	-0.026964915	Eh

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