iprovalicarb_CONF392_gas

Title:	iprovalicarb_CONF392_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399089
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_CONF392_gas
O	1.584210	-2.224501	-1.062643
O	0.906416	3.196627	0.269968
O	0.090662	1.880903	-1.376436
N	0.673649	-1.057143	0.649426
N	1.880632	1.253451	-0.124545
C	2.204926	0.069692	-0.887186
C	3.718596	-0.197663	-0.884742
C	1.448253	-1.189496	-0.446047
C	-0.179634	-2.104074	1.156925
C	4.479963	0.931310	-1.569756
C	4.269983	-0.470666	0.512596
C	-1.563171	-2.106944	0.532114
C	-0.266616	-1.971135	2.676106
C	0.885603	2.101391	-0.495804
C	-2.419043	-3.174744	0.794207
C	-2.028001	-1.082442	-0.278391
C	-4.175468	-2.176118	-0.529962
C	-3.700141	-3.208644	0.276344
C	-3.316480	-1.119528	-0.797228
C	-0.154058	4.152057	0.101756
C	-5.559674	-2.228331	-1.107773
C	0.379265	5.471126	0.622452
C	-1.395319	3.692122	0.845240
H	1.895432	0.237101	-1.922624
H	3.850437	-1.105560	-1.476632
H	0.304283	-3.052897	0.912547
H	4.405019	1.872694	-1.021964
H	4.107854	1.108074	-2.579701
H	5.540051	0.687361	-1.647207
H	4.225616	0.406678	1.164328
H	3.743888	-1.284754	1.012012
H	5.321372	-0.752896	0.454014
H	0.602344	-0.143895	1.065608
H	2.538338	1.581882	0.563322
H	-0.876685	-2.763656	3.105741
H	0.724577	-2.024653	3.127631
H	-0.727463	-1.022337	2.959216
H	-2.076572	-4.000682	1.408113
H	-1.388390	-0.248224	-0.536316
H	-4.340819	-4.054818	0.496792
H	-3.649935	-0.306348	-1.431059
H	-0.381776	4.244543	-0.962919
H	-5.634067	-2.988573	-1.887605
H	-6.303261	-2.472826	-0.348244
H	-5.843851	-1.276066	-1.553917
H	-0.372272	6.250000	0.495617
H	0.622897	5.411871	1.684230
H	1.273811	5.780165	0.082042
H	-1.779282	2.753385	0.447799
H	-2.185847	4.436442	0.745521
H	-1.190405	3.564816	1.909513

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	1.212399
O2	C14	1.336556
O2	C20	1.437271
O3	C14	1.206673
N4	H33	1.006138
N4	C8	1.348180
N4	C9	1.442814
N5	C14	1.359014
N5	H34	1.006780
N5	C6	1.445017
C6	H24	1.093592
C6	C7	1.537102
C6	C8	1.533855
C7	C11	1.526798
C7	H25	1.091784
C7	C10	1.524304
C9	C12	1.518082
C9	C13	1.527465
C9	H26	1.092777
C10	H27	1.091740
C10	H29	1.090549
C10	H28	1.090733
C11	H31	1.090381
C11	H32	1.090186
C11	H30	1.093826
C12	C15	1.393344
C12	C16	1.386575
C13	H35	1.088513
C13	H37	1.092130
C13	H36	1.090506
C15	H38	1.084592
C15	C18	1.382224
C16	H39	1.082380
C16	C19	1.389513
C17	C18	1.393619
C17	C21	1.500872
C17	C19	1.387687
C18	H40	1.084009
C19	H41	1.083603
C20	H42	1.092677
C20	C23	1.518235
C20	C22	1.515091
C21	H45	1.089316
C21	H44	1.090680
C21	H43	1.091623
C22	H48	1.089844
C22	H47	1.090981
C22	H46	1.089743
C23	H49	1.089318
C23	H51	1.091272
C23	H50	1.090363

Total SCF energy

	Value	Units
Total Energy	-1038.13672823	Eh
Nuclear Repulsion	2029.77964546	Eh
Electronic Energy	-3067.91637369	Eh
One Electron Energy	-5444.37759960	Eh
Two Electron Energy	2376.46122591	Eh
Potential Energy	-2071.59574951	Eh
Kinetic Energy	1033.45902128	Eh
Virial Ratio	2.00452626
Dispersion correction	-0.025156908	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.05090	-2.80221	0.24869
y	9.88784	-8.61694	1.27091
z	7.06348	-5.72040	1.34308
μ [Debye]			4.74228

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.13672823	Eh
Final Single Point Energy	-1038.16188514
Nuclear Repulsion	2029.77964546	Eh
Dispersion correction	-0.025156908	Eh

Report data

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