isoxaben_CONF97_gas

Title:	isoxaben_CONF97_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371516
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_CONF97_gas
O	1.110191	1.384411	2.129397
O	-3.321906	1.512697	1.544252
O	-3.135766	1.352297	-1.444931
O	-1.294029	-1.366832	1.811261
N	2.323041	0.941237	1.669770
N	-1.080154	1.597079	1.536604
C	3.204263	-0.151552	-0.341712
C	2.831297	-1.647069	-0.475684
C	3.240929	0.513606	-1.731042
C	2.108727	0.479826	0.473928
C	4.553115	-0.005289	0.363353
C	3.792705	-2.506308	-1.285756
C	3.463394	2.019720	-1.720115
C	0.747144	0.629728	0.095373
C	0.183812	1.193230	1.193046
C	-2.286736	1.067587	1.124352
C	-2.215199	-0.058112	0.144538
C	-2.692201	0.121813	-1.152939
C	-1.714185	-1.297219	0.538868
C	-2.642661	-0.931638	-2.064833
C	-1.660136	-2.352802	-0.366817
C	-2.127592	-2.149709	-1.654591
C	-3.709678	1.588758	-2.706182
C	-0.537863	-2.481340	2.218318
H	2.749683	-2.063233	0.533547
H	1.831285	-1.724886	-0.914051
H	4.033064	0.042991	-2.318844
H	5.357010	-0.382953	-0.269403
H	4.572547	-0.558321	1.302442
H	4.778425	1.032519	0.602380
H	3.874698	-2.174143	-2.320565
H	4.795351	-2.518579	-0.858751
H	3.441449	-3.538257	-1.309205
H	3.465925	2.410824	-2.737753
H	2.680816	2.542669	-1.169908
H	4.419195	2.286575	-1.269719
H	-1.152689	2.276168	2.281813
H	-2.994549	-0.817746	-3.079932
H	-1.272276	-3.320969	-0.084905
H	-2.089262	-2.967754	-2.361781
H	-4.052954	2.620168	-2.697774
H	-4.566864	0.936549	-2.895248
H	-2.986624	1.467311	-3.518672
H	-1.125279	-3.403891	2.208356
H	0.351510	-2.615351	1.595761
H	-0.222966	-2.282095	3.239501
H	0.282605	0.368616	-0.838034
H	2.307397	0.291962	-2.258505

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	1.370644
O1	C15	1.330970
O2	C16	1.202504
O3	C18	1.340187
O3	C23	1.405718
O4	C19	1.341775
O4	C24	1.406986
N5	C10	1.299565
N6	H37	1.010821
N6	C15	1.370670
N6	C16	1.380635
C7	C8	1.547134
C7	C11	1.529023
C7	C10	1.504695
C7	C9	1.540785
C8	H25	1.094715
C8	C12	1.522765
C8	H26	1.094644
C9	H27	1.092917
C9	C13	1.522494
C9	H48	1.094909
C10	C14	1.421155
C11	H28	1.090531
C11	H29	1.090005
C11	H30	1.088551
C12	H31	1.089902
C12	H32	1.089855
C12	H33	1.090344
C13	H35	1.090244
C13	H34	1.090209
C13	H36	1.089781
C14	H47	1.074814
C14	C15	1.356379
C16	C17	1.494106
C17	C18	1.394041
C17	C19	1.393520
C18	C20	1.394189
C19	C21	1.391920
C20	H38	1.080381
C20	C22	1.384663
C21	H39	1.080397
C21	C22	1.384963
C22	H40	1.082028
C23	H43	1.094393
C23	H41	1.087067
C23	H42	1.093568
C24	H45	1.093856
C24	H44	1.093735
C24	H46	1.087048

Total SCF energy

	Value	Units
Total Energy	-1110.82517997	Eh
Nuclear Repulsion	2226.34142513	Eh
Electronic Energy	-3337.16660510	Eh
One Electron Energy	-5936.61621200	Eh
Two Electron Energy	2599.44960690	Eh
Potential Energy	-2216.90979781	Eh
Kinetic Energy	1106.08461784	Eh
Virial Ratio	2.00428589
Dispersion correction	-0.026461723	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.00766	-26.70650	0.30116
y	-11.13932	10.00461	-1.13472
z	-18.01444	16.38928	-1.62516
μ [Debye]			5.09592

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.82517997	Eh
Final Single Point Energy	-1110.85164169
Nuclear Repulsion	2226.34142513	Eh
Dispersion correction	-0.026461723	Eh

Report data

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