iprovalicarb_CONF531_gas

Title:	iprovalicarb_CONF531_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399074
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H28N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
iprovalicarb_CONF531_gas
O	2.348934	-1.739354	-1.516135
O	0.298274	2.994437	0.249520
O	0.362379	1.629906	-1.552847
N	0.874195	-1.198617	0.107253
N	1.799216	1.369856	0.185340
C	2.632744	0.390920	-0.480990
C	3.941258	0.215160	0.316545
C	1.929049	-0.951208	-0.692449
C	0.074351	-2.405657	0.015154
C	3.728313	-0.464818	1.667504
C	5.017436	-0.504464	-0.487648
C	-1.389441	-2.029666	0.122087
C	0.547050	-3.451307	1.016150
C	0.776491	1.978709	-0.475845
C	-1.913961	-1.116758	-0.794248
C	-2.242194	-2.548613	1.084614
C	-4.103783	-1.263931	0.223468
C	-3.244378	-0.746619	-0.745541
C	-3.579260	-2.170133	1.133014
C	-0.880157	3.665918	-0.225868
C	-5.540463	-0.835061	0.281616
C	-0.842689	5.062325	0.361776
C	-2.120116	2.894649	0.188479
H	2.890231	0.746481	-1.483657
H	4.308896	1.232827	0.500922
H	0.244081	-2.807301	-0.987053
H	4.651693	-0.448311	2.246846
H	3.439149	-1.509636	1.546708
H	2.960394	0.019362	2.273672
H	4.748478	-1.538177	-0.694716
H	5.196151	-0.013878	-1.444611
H	5.956792	-0.503507	0.066563
H	0.581597	-0.485033	0.753741
H	2.170356	1.840131	0.995028
H	-0.014251	-4.380682	0.915626
H	1.596255	-3.678763	0.833133
H	0.451271	-3.102155	2.045531
H	-1.268809	-0.687053	-1.551444
H	-1.878418	-3.261788	1.812725
H	-3.624824	-0.043095	-1.477442
H	-4.221065	-2.594241	1.896194
H	-0.837657	3.726853	-1.315901
H	-5.632846	0.187876	0.651747
H	-6.006542	-0.863427	-0.703840
H	-6.125003	-1.474602	0.941842
H	-1.704129	5.632172	0.014071
H	-0.877661	5.037351	1.451718
H	0.055980	5.599140	0.059189
H	-2.192075	2.820242	1.274845
H	-2.128912	1.887488	-0.226460
H	-3.013715	3.406550	-0.170853

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	C8	1.214881
O2	C14	1.336619
O2	C20	1.437213
O3	C14	1.205440
N4	C9	1.450923
N4	H33	1.006361
N4	C8	1.346645
N5	C6	1.448130
N5	C14	1.361556
N5	H34	1.007223
C6	H24	1.094561
C6	C7	1.542453
C6	C8	1.530101
C7	C10	1.527353
C7	H25	1.097633
C7	C11	1.524055
C9	H26	1.092952
C9	C13	1.522768
C9	C12	1.515088
C10	H29	1.091590
C10	H27	1.090202
C10	H28	1.090803
C11	H30	1.088016
C11	H32	1.090661
C11	H31	1.090134
C12	C15	1.395777
C12	C16	1.386705
C13	H37	1.091195
C13	H36	1.089065
C13	H35	1.090368
C15	H38	1.083611
C15	C18	1.381805
C16	C19	1.390444
C16	H39	1.082172
C17	C18	1.394692
C17	C21	1.500453
C17	C19	1.386939
C18	H40	1.084142
C19	H41	1.083617
C20	H42	1.092562
C20	C23	1.517906
C20	C22	1.515481
C21	H44	1.090485
C21	H45	1.089311
C21	H43	1.091756
C22	H48	1.089649
C22	H47	1.090789
C22	H46	1.089818
C23	H49	1.091286
C23	H50	1.089323
C23	H51	1.090725

Total SCF energy

	Value	Units
Total Energy	-1038.13503266	Eh
Nuclear Repulsion	2063.27525882	Eh
Electronic Energy	-3101.41029148	Eh
One Electron Energy	-5511.45394039	Eh
Two Electron Energy	2410.04364890	Eh
Potential Energy	-2071.59258543	Eh
Kinetic Energy	1033.45755277	Eh
Virial Ratio	2.00452605
Dispersion correction	-0.026870773	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.09353	-0.35487	-0.44840
y	4.33699	-3.26187	1.07512
z	9.59983	-7.96878	1.63105
μ [Debye]			5.09456

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.13503266	Eh
Final Single Point Energy	-1038.16190344
Nuclear Repulsion	2063.27525882	Eh
Dispersion correction	-0.026870773	Eh

Report data

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