isoxaben_CONF21_gas

Title:	isoxaben_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371538
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_CONF21_gas
O	1.136775	0.730931	2.236510
O	-3.187076	1.569521	1.524860
O	-1.327885	-1.441219	1.662631
O	-2.930734	1.570617	-1.457441
N	2.315164	0.276489	1.710826
N	-0.945714	1.476061	1.615427
C	3.267792	-0.155623	-0.505266
C	2.718325	-1.179710	-1.518548
C	3.736995	1.078783	-1.305785
C	2.161516	0.268048	0.419099
C	4.435902	-0.756855	0.276103
C	2.103417	-2.436753	-0.924351
C	4.302528	2.226369	-0.482657
C	0.874129	0.745884	0.052928
C	0.289730	1.005197	1.246495
C	-2.168471	1.078833	1.114805
C	-2.140012	0.014511	0.064202
C	-1.741326	-1.279485	0.396223
C	-2.595157	0.293546	-1.223156
C	-1.783809	-2.294695	-0.555016
C	-2.637040	-0.717070	-2.182405
C	-2.232270	-1.993065	-1.829790
C	-0.822260	-2.688767	2.070271
C	-3.479306	1.912443	-2.705148
H	1.972000	-0.687636	-2.149879
H	3.537892	-1.455656	-2.189173
H	4.489933	0.741999	-2.025597
H	5.235117	-1.035721	-0.413459
H	4.141814	-1.647326	0.829836
H	4.845189	-0.059364	1.004254
H	1.740300	-3.092834	-1.715884
H	2.818541	-3.006685	-0.331443
H	1.250440	-2.197578	-0.289049
H	5.207949	1.941086	0.052079
H	4.561325	3.063421	-1.131278
H	3.585583	2.590970	0.252885
H	-0.993294	2.073370	2.429040
H	-1.479957	-3.304464	-0.319679
H	-2.976888	-0.526416	-3.190094
H	-2.268120	-2.778686	-2.572977
H	0.041484	-2.996364	1.474690
H	-1.583341	-3.473044	2.026169
H	-0.503826	-2.566515	3.102240
H	-4.393866	1.352193	-2.919409
H	-3.724728	2.970267	-2.652873
H	-2.771010	1.758248	-3.525261
H	0.459385	0.876253	-0.930641
H	2.897138	1.447539	-1.902863

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	1.368014
O1	C15	1.331479
O2	C16	1.202695
O3	C18	1.341969
O3	C23	1.406486
O4	C19	1.341049
O4	C24	1.405186
N5	C10	1.300860
N6	H37	1.010449
N6	C15	1.372642
N6	C16	1.379691
C7	C11	1.528561
C7	C8	1.541885
C7	C9	1.544260
C7	C10	1.502596
C8	C12	1.520309
C8	H26	1.094337
C8	H25	1.094402
C9	C13	1.521289
C9	H48	1.094460
C9	H27	1.094746
C10	C14	1.421187
C11	H30	1.088216
C11	H29	1.089058
C11	H28	1.091791
C12	H31	1.090331
C12	H33	1.090130
C12	H32	1.089846
C13	H34	1.089549
C13	H35	1.090111
C13	H36	1.089939
C14	H47	1.075368
C14	C15	1.354019
C16	C17	1.495780
C17	C19	1.393667
C17	C18	1.394136
C18	C20	1.391873
C19	C21	1.394008
C20	C22	1.384611
C20	H38	1.080436
C21	C22	1.384319
C21	H39	1.080409
C22	H40	1.082041
C23	H43	1.086879
C23	H41	1.093337
C23	H42	1.093746
C24	H46	1.094552
C24	H45	1.087178
C24	H44	1.093713

Total SCF energy

	Value	Units
Total Energy	-1110.82578595	Eh
Nuclear Repulsion	2243.48974891	Eh
Electronic Energy	-3354.31553486	Eh
One Electron Energy	-5971.09582859	Eh
Two Electron Energy	2616.78029373	Eh
Potential Energy	-2216.92160713	Eh
Kinetic Energy	1106.09582118	Eh
Virial Ratio	2.00427627
Dispersion correction	-0.027437381	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.65683	-24.33591	0.32092
y	-8.99060	8.19794	-0.79266
z	-16.06631	14.41440	-1.65192
μ [Debye]			4.72811

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.82578595	Eh
Final Single Point Energy	-1110.85322333
Nuclear Repulsion	2243.48974891	Eh
Dispersion correction	-0.027437381	Eh

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