isoxaben_CONF8_gas

Title:	isoxaben_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371521
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_CONF8_gas
O	1.227656	1.032472	2.231529
O	-3.210212	1.373248	1.699944
O	-1.476017	-1.649531	1.483133
O	-2.855828	1.777486	-1.291718
N	2.431420	0.645833	1.698536
N	-0.968419	1.317404	1.723052
C	3.268009	-0.187596	-0.449180
C	2.912209	-1.630860	-0.864028
C	3.288095	0.673388	-1.728733
C	2.188820	0.319964	0.464464
C	4.633256	-0.151895	0.236172
C	2.849384	-2.642915	0.270075
C	3.517884	2.162774	-1.518830
C	0.817608	0.498818	0.136881
C	0.280158	0.940905	1.302316
C	-2.195733	0.949987	1.212267
C	-2.171786	0.017655	0.045451
C	-1.814725	-1.316433	0.228895
C	-2.549969	0.474715	-1.214888
C	-1.809044	-2.195257	-0.850755
C	-2.548041	-0.399757	-2.300738
C	-2.177860	-1.718547	-2.097870
C	-1.027511	-2.956792	1.743438
C	-3.321516	2.298867	-2.511314
H	1.949286	-1.618839	-1.384255
H	3.648885	-1.959322	-1.603917
H	4.065169	0.273308	-2.387464
H	4.921541	0.859850	0.516171
H	5.395020	-0.546824	-0.438989
H	4.650032	-0.743423	1.149730
H	2.157729	-2.327392	1.052432
H	2.511410	-3.610393	-0.103176
H	3.821101	-2.799950	0.737002
H	4.482730	2.369843	-1.056868
H	3.499528	2.687285	-2.474467
H	2.746871	2.606103	-0.888100
H	-1.012272	1.865168	2.571569
H	-1.529816	-3.232569	-0.736522
H	-2.827617	-0.071897	-3.291497
H	-2.175896	-2.397414	-2.940414
H	-0.792449	-2.994846	2.804113
H	-0.124516	-3.200278	1.176187
H	-1.796123	-3.704556	1.528086
H	-4.226914	1.790815	-2.855207
H	-3.558210	3.343702	-2.326958
H	-2.564544	2.245598	-3.299620
H	0.335568	0.337647	-0.809782
H	2.344087	0.530913	-2.264164

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	1.372086
O1	C15	1.330253
O2	C16	1.202558
O3	C18	1.341190
O3	C23	1.406360
O4	C19	1.340397
O4	C24	1.405745
N5	C10	1.299222
N6	H37	1.010915
N6	C15	1.370297
N6	C16	1.379201
C7	C8	1.543277
C7	C11	1.528032
C7	C10	1.502335
C7	C9	1.542385
C8	H25	1.094532
C8	H26	1.094539
C8	C12	1.521313
C9	H27	1.094456
C9	H48	1.094594
C9	C13	1.521556
C10	C14	1.421099
C11	H30	1.088474
C11	H29	1.091831
C11	H28	1.088639
C12	H32	1.090668
C12	H33	1.089456
C12	H31	1.090882
C13	H36	1.090331
C13	H35	1.090271
C13	H34	1.089594
C14	H47	1.074481
C14	C15	1.357399
C16	C17	1.493746
C17	C19	1.392975
C17	C18	1.393174
C18	C20	1.392124
C19	C21	1.394193
C20	H38	1.080293
C20	C22	1.385126
C21	H39	1.080397
C21	C22	1.384701
C22	H40	1.082010
C23	H41	1.087076
C23	H42	1.093828
C23	H43	1.093751
C24	H46	1.094199
C24	H45	1.087056
C24	H44	1.093675

Total SCF energy

	Value	Units
Total Energy	-1110.82736362	Eh
Nuclear Repulsion	2234.19977831	Eh
Electronic Energy	-3345.02714193	Eh
One Electron Energy	-5952.33532072	Eh
Two Electron Energy	2607.30817879	Eh
Potential Energy	-2216.92017622	Eh
Kinetic Energy	1106.09281260	Eh
Virial Ratio	2.00428043
Dispersion correction	-0.026604076	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.55128	-24.39913	0.15215
y	-9.56134	8.62982	-0.93153
z	-16.28250	14.54407	-1.73844
μ [Debye]			5.02804

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.82736362	Eh
Final Single Point Energy	-1110.8539677
Nuclear Repulsion	2234.19977831	Eh
Dispersion correction	-0.026604076	Eh

Report data

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