iprovalicarb_CONF341_gas

Title:	iprovalicarb_CONF341_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399102
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_CONF341_gas
O	1.975589	-2.275605	-1.160579
O	0.493235	2.859036	0.268580
O	0.244892	1.617601	-1.603607
N	0.840194	-1.272812	0.525680
N	1.870520	1.164257	-0.081386
C	2.427816	0.036731	-0.789195
C	3.934165	-0.109940	-0.522176
C	1.713037	-1.290476	-0.501870
C	-0.047790	-2.372907	0.846632
C	4.710690	1.090201	-1.051901
C	4.255064	-0.372725	0.947111
C	-1.467934	-2.029815	0.452414
C	0.083512	-2.754648	2.316578
C	0.814243	1.868039	-0.572796
C	-2.082516	-2.672103	-0.613969
C	-2.183361	-1.040263	1.119430
C	-4.086658	-1.346815	-0.339940
C	-3.371893	-2.339389	-1.000523
C	-3.468589	-0.703626	0.728577
C	-0.665911	3.648024	-0.046082
C	-5.466938	-0.960156	-0.783862
C	-0.499945	4.958578	0.696333
C	-1.931704	2.910970	0.354781
H	2.291584	0.205673	-1.860500
H	4.240705	-0.990430	-1.091177
H	0.285635	-3.215570	0.240108
H	5.784049	0.931406	-0.942538
H	4.463391	2.009634	-0.518085
H	4.507933	1.260149	-2.109935
H	4.035348	0.487332	1.586064
H	3.708748	-1.229537	1.342156
H	5.318118	-0.580336	1.069994
H	0.648746	-0.380942	0.951269
H	2.337244	1.517002	0.737497
H	-0.580733	-3.583657	2.558334
H	1.106389	-3.056972	2.539922
H	-0.172062	-1.925888	2.979369
H	-1.543309	-3.439537	-1.156223
H	-1.742885	-0.519464	1.963005
H	-3.826077	-2.859772	-1.835527
H	-4.001906	0.071934	1.266210
H	-0.684146	3.837450	-1.122360
H	-5.428505	-0.188008	-1.555011
H	-6.006677	-1.808679	-1.203390
H	-6.060025	-0.565654	0.040783
H	0.417289	5.469838	0.404084
H	-1.336233	5.619971	0.470724
H	-0.478024	4.805435	1.776429
H	-2.804172	3.526220	0.131613
H	-1.938726	2.701001	1.426254
H	-2.042982	1.972365	-0.186456

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	1.213800
O2	C14	1.339042
O2	C20	1.437057
O3	C14	1.203932
N4	C9	1.449736
N4	C8	1.348342
N4	H33	1.006584
N5	C6	1.443221
N5	H34	1.006394
N5	C14	1.361071
C6	H24	1.093067
C6	C7	1.536847
C6	C8	1.534582
C7	C11	1.526708
C7	H25	1.092242
C7	C10	1.524447
C9	H26	1.090470
C9	C13	1.524371
C9	C12	1.513251
C10	H28	1.091546
C10	H29	1.090609
C10	H27	1.090539
C11	H32	1.090085
C11	H31	1.090252
C11	H30	1.093725
C12	C16	1.391388
C12	C15	1.388315
C13	H36	1.089752
C13	H37	1.091537
C13	H35	1.089460
C15	C18	1.386584
C15	H38	1.083392
C16	C19	1.384883
C16	H39	1.084836
C17	C19	1.391916
C17	C18	1.390130
C17	C21	1.500581
C18	H40	1.083657
C19	H41	1.083960
C20	C23	1.518608
C20	H42	1.092973
C20	C22	1.515347
C21	H45	1.089690
C21	H44	1.089639
C21	H43	1.091953
C22	H47	1.089825
C22	H48	1.091119
C22	H46	1.090007
C23	H51	1.089174
C23	H49	1.090659
C23	H50	1.091875

Total SCF energy

	Value	Units
Total Energy	-1038.13492556	Eh
Nuclear Repulsion	2056.93396198	Eh
Electronic Energy	-3095.06888754	Eh
One Electron Energy	-5498.67356592	Eh
Two Electron Energy	2403.60467838	Eh
Potential Energy	-2071.59938674	Eh
Kinetic Energy	1033.46446118	Eh
Virial Ratio	2.00451923
Dispersion correction	-0.026059374	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.03301	-1.31020	-0.27718
y	9.31245	-8.18979	1.12266
z	8.27094	-6.88990	1.38104
μ [Debye]			4.57838

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.13492556	Eh
Final Single Point Energy	-1038.16098493
Nuclear Repulsion	2056.93396198	Eh
Dispersion correction	-0.026059374	Eh

Report data

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