isoxaben_CONF45_gas

Title:	isoxaben_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371526
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_CONF45_gas
O	1.227689	0.988188	2.171271
O	-3.208920	1.410978	1.672173
O	-1.481823	-1.607750	1.588798
O	-2.823629	1.693901	-1.350321
N	2.416446	0.610598	1.604435
N	-0.965610	1.373088	1.683164
C	3.240344	-0.123293	-0.573860
C	4.566608	0.608007	-0.293926
C	3.462871	-1.625126	-0.289056
C	2.160406	0.380335	0.349160
C	2.823500	0.077690	-2.031010
C	4.555946	2.110110	-0.536961
C	2.231196	-2.513017	-0.395830
C	0.796739	0.624865	0.045531
C	0.276152	0.993503	1.243949
C	-2.193006	0.978332	1.195851
C	-2.171408	-0.008064	0.072656
C	-1.835758	-1.336475	0.322946
C	-2.549987	0.388786	-1.207176
C	-1.868000	-2.273689	-0.706041
C	-2.581087	-0.542283	-2.243908
C	-2.241780	-1.857211	-1.972655
C	-1.168706	-2.932397	1.942767
C	-3.283526	2.162225	-2.593032
H	4.856732	0.417629	0.741559
H	5.338131	0.145551	-0.918022
H	4.232695	-1.986566	-0.978410
H	1.934796	-0.498209	-2.290552
H	3.626010	-0.244639	-2.697007
H	2.607556	1.122548	-2.253836
H	3.795251	2.608207	0.063698
H	5.518546	2.542674	-0.263687
H	4.378554	2.360725	-1.583060
H	2.492373	-3.547937	-0.172038
H	1.456123	-2.208403	0.307948
H	1.790223	-2.500228	-1.392794
H	-1.002068	1.938989	2.519806
H	-1.609317	-3.309110	-0.538294
H	-2.863651	-0.261869	-3.248326
H	-2.268213	-2.581163	-2.776351
H	-0.297119	-3.307820	1.399401
H	-2.010934	-3.609824	1.775607
H	-0.935825	-2.919137	3.004485
H	-2.534169	2.045409	-3.381983
H	-4.205221	1.662411	-2.904155
H	-3.489522	3.221831	-2.464030
H	0.302865	0.547174	-0.904926
H	3.880613	-1.720384	0.716458

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	1.370044
O1	C15	1.328675
O2	C16	1.202558
O3	C18	1.342103
O3	C23	1.406423
O4	C19	1.341155
O4	C24	1.405405
N5	C10	1.301650
N6	H37	1.010714
N6	C15	1.370754
N6	C16	1.378335
C7	C9	1.544712
C7	C11	1.528869
C7	C8	1.540175
C7	C10	1.507273
C8	H26	1.094810
C8	C12	1.521674
C8	H25	1.092083
C9	H48	1.092996
C9	C13	1.522095
C9	H27	1.094750
C10	C14	1.418299
C11	H29	1.091545
C11	H28	1.090329
C11	H30	1.089959
C12	H32	1.090133
C12	H33	1.090229
C12	H31	1.089747
C13	H34	1.090576
C13	H35	1.090335
C13	H36	1.090210
C14	H47	1.073925
C14	C15	1.357612
C16	C17	1.494995
C17	C19	1.392401
C17	C18	1.392832
C18	C20	1.392201
C19	C21	1.393797
C20	C22	1.384730
C20	H38	1.080348
C21	C22	1.384826
C21	H39	1.080430
C22	H40	1.082004
C23	H43	1.087039
C23	H41	1.093551
C23	H42	1.093708
C24	H44	1.094361
C24	H46	1.087125
C24	H45	1.093679

Total SCF energy

	Value	Units
Total Energy	-1110.82568175	Eh
Nuclear Repulsion	2233.86629030	Eh
Electronic Energy	-3344.69197204	Eh
One Electron Energy	-5951.77513151	Eh
Two Electron Energy	2607.08315947	Eh
Potential Energy	-2216.92107852	Eh
Kinetic Energy	1106.09539677	Eh
Virial Ratio	2.00427656
Dispersion correction	-0.026853287	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.66127	-23.52102	0.14024
y	-9.32139	8.36967	-0.95173
z	-17.08955	15.46948	-1.62007
μ [Debye]			4.78917

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.82568175	Eh
Final Single Point Energy	-1110.85253504
Nuclear Repulsion	2233.8662903	Eh
Dispersion correction	-0.026853287	Eh

Report data

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