iprovalicarb_CONF14_gas

Title:	iprovalicarb_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399132
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_CONF14_gas
O	1.475941	-2.003350	-1.698467
O	-0.184268	2.370277	-0.564945
O	0.871141	1.343534	1.141692
N	1.182873	-1.557478	0.503323
N	1.560802	1.107238	-1.022334
C	2.490074	-0.002794	-0.859485
C	3.582710	0.213398	0.195285
C	1.678815	-1.300938	-0.729510
C	0.120552	-2.528246	0.708689
C	4.545839	-0.970005	0.170276
C	4.327974	1.517553	-0.061138
C	-1.226275	-1.917735	0.377357
C	0.195180	-3.077707	2.126436
C	0.753550	1.580764	-0.041902
C	-1.808815	-0.960756	1.205913
C	-1.891595	-2.262440	-0.790451
C	-3.702851	-0.741574	-0.283877
C	-3.025051	-0.387146	0.881879
C	-3.113143	-1.685725	-1.113779
C	-1.177777	2.924150	0.310943
C	-5.027740	-0.119196	-0.616735
C	-2.427278	3.099162	-0.527852
C	-0.679856	4.226744	0.907119
H	2.998605	-0.087782	-1.822836
H	3.140262	0.273241	1.190910
H	0.304099	-3.347251	0.012638
H	5.018269	-1.077558	-0.808694
H	4.048891	-1.911544	0.405212
H	5.340439	-0.829932	0.903697
H	3.673235	2.384874	0.004890
H	5.124127	1.650547	0.672188
H	4.791168	1.521116	-1.050858
H	1.244047	-0.813634	1.184148
H	1.248322	1.277181	-1.964062
H	-0.597025	-3.805527	2.296373
H	1.154409	-3.567168	2.293207
H	0.087272	-2.293711	2.878144
H	-1.311829	-0.651316	2.117445
H	-1.446391	-2.985623	-1.462424
H	-3.460226	0.348788	1.548998
H	-3.611391	-1.977538	-2.030639
H	-1.378508	2.209667	1.112235
H	-5.421047	-0.492535	-1.561368
H	-5.770575	-0.329813	0.154226
H	-4.951347	0.966569	-0.699570
H	-2.263186	3.796224	-1.350879
H	-2.754868	2.145553	-0.941926
H	-3.234778	3.495395	0.088402
H	0.210289	4.071106	1.515206
H	-1.447238	4.660536	1.549076
H	-0.447795	4.953213	0.126871

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	1.213844
O2	C20	1.435624
O2	C14	1.332819
O3	C14	1.212848
N4	H33	1.010232
N4	C9	1.453648
N4	C8	1.353384
N5	C6	1.456790
N5	H34	1.006666
N5	C14	1.355408
C6	H24	1.092644
C6	C7	1.533992
C6	C8	1.536298
C7	H25	1.091151
C7	C11	1.523808
C7	C10	1.526003
C9	C13	1.522328
C9	H26	1.090388
C9	C12	1.515403
C10	H28	1.090251
C10	H27	1.092309
C10	H29	1.090374
C11	H30	1.088710
C11	H32	1.092752
C11	H31	1.090557
C12	C15	1.393437
C12	C16	1.387533
C13	H37	1.091494
C13	H36	1.089727
C13	H35	1.089123
C15	H38	1.083346
C15	C18	1.383205
C16	C19	1.389000
C16	H39	1.082935
C17	C21	1.501159
C17	C19	1.388493
C17	C18	1.394281
C18	H40	1.084446
C19	H41	1.083530
C20	H42	1.092176
C20	C23	1.516609
C20	C22	1.515077
C21	H45	1.091597
C21	H44	1.091121
C21	H43	1.089222
C22	H46	1.090961
C22	H47	1.090020
C22	H48	1.090333
C23	H51	1.091053
C23	H50	1.090486
C23	H49	1.089197

Total SCF energy

	Value	Units
Total Energy	-1038.13421157	Eh
Nuclear Repulsion	2122.17622283	Eh
Electronic Energy	-3160.31043440	Eh
One Electron Energy	-5629.37036180	Eh
Two Electron Energy	2469.05992740	Eh
Potential Energy	-2071.60000153	Eh
Kinetic Energy	1033.46578997	Eh
Virial Ratio	2.00451725
Dispersion correction	-0.029029736	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.59387	-1.08117	-0.48730
y	8.85055	-7.99928	0.85127
z	5.65828	-5.28137	0.37691
μ [Debye]			2.67092

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.13421157	Eh
Final Single Point Energy	-1038.1632413
Nuclear Repulsion	2122.17622283	Eh
Dispersion correction	-0.029029736	Eh

Report data

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