iprovalicarb_CONF486_gas

Title:	iprovalicarb_CONF486_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399077
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_CONF486_gas
O	2.300710	-1.866060	-1.420162
O	0.250476	2.960303	0.012228
O	0.268990	1.430761	-1.652946
N	0.915608	-1.215592	0.244766
N	1.787278	1.367375	0.033037
C	2.607948	0.342288	-0.577377
C	3.954232	0.257753	0.170397
C	1.915493	-1.020949	-0.637519
C	0.102166	-2.417529	0.273376
C	3.816652	-0.288676	1.589934
C	5.000528	-0.528502	-0.610791
C	-1.358276	-2.017453	0.327629
C	0.554237	-3.360132	1.380525
C	0.721520	1.890166	-0.634612
C	-1.879956	-1.252084	-0.716151
C	-2.206506	-2.363763	1.368631
C	-4.059374	-1.202233	0.332238
C	-3.203993	-0.857548	-0.714252
C	-3.536557	-1.958549	1.370815
C	-0.956387	3.566119	-0.480185
C	-5.498604	-0.778291	0.315613
C	-0.935560	5.004169	-0.002732
C	-2.167451	2.804318	0.026381
H	2.815400	0.606559	-1.619054
H	4.315955	1.292037	0.235993
H	0.275438	-2.921793	-0.680338
H	3.077841	0.249943	2.186211
H	4.769069	-0.214207	2.115296
H	3.529271	-1.340814	1.585427
H	5.115144	-0.145104	-1.624803
H	5.968736	-0.450675	-0.114774
H	4.744424	-1.583379	-0.686829
H	0.639495	-0.446586	0.832477
H	2.187516	1.921316	0.772903
H	1.599614	-3.624520	1.227389
H	0.464181	-2.904365	2.367866
H	-0.025722	-4.283444	1.376038
H	-1.236232	-0.952541	-1.534358
H	-1.843037	-2.956794	2.197806
H	-3.581560	-0.268106	-1.542055
H	-4.173846	-2.240701	2.200619
H	-0.943230	3.543293	-1.572560
H	-5.970702	-0.915383	1.287759
H	-5.602997	0.272257	0.042317
H	-6.072097	-1.357618	-0.410458
H	-0.061017	5.536805	-0.375833
H	-1.822010	5.525449	-0.363785
H	-0.935102	5.062565	1.086547
H	-3.081149	3.272619	-0.341694
H	-2.206538	2.808456	1.116809
H	-2.167927	1.769770	-0.314121

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	1.214551
O2	C14	1.336218
O2	C20	1.437359
O3	C14	1.205338
N4	C9	1.451606
N4	H33	1.006485
N4	C8	1.347621
N5	H34	1.007196
N5	C6	1.448070
N5	C14	1.361949
C6	H24	1.094517
C6	C7	1.542334
C6	C8	1.530205
C7	C10	1.527285
C7	H25	1.097675
C7	C11	1.524200
C9	C13	1.522711
C9	H26	1.092646
C9	C12	1.515221
C10	H27	1.091558
C10	H28	1.090252
C10	H29	1.090689
C11	H32	1.088180
C11	H31	1.090650
C11	H30	1.090115
C12	C15	1.395499
C12	C16	1.386762
C13	H36	1.091181
C13	H35	1.089112
C13	H37	1.090357
C15	H38	1.083314
C15	C18	1.381570
C16	H39	1.082278
C16	C19	1.390410
C17	C21	1.500462
C17	C18	1.394857
C17	C19	1.387081
C18	H40	1.084092
C19	H41	1.083661
C20	H42	1.092693
C20	C23	1.517770
C20	C22	1.515382
C21	H44	1.090523
C21	H43	1.089375
C21	H45	1.091647
C22	H48	1.090843
C22	H46	1.089831
C22	H47	1.089902
C23	H51	1.089143
C23	H50	1.091136
C23	H49	1.090701

Total SCF energy

	Value	Units
Total Energy	-1038.13481442	Eh
Nuclear Repulsion	2068.36441917	Eh
Electronic Energy	-3106.49923359	Eh
One Electron Energy	-5521.68616290	Eh
Two Electron Energy	2415.18692931	Eh
Potential Energy	-2071.59254502	Eh
Kinetic Energy	1033.45773060	Eh
Virial Ratio	2.00452567
Dispersion correction	-0.027052482	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.08582	-0.47873	-0.39290
y	5.16517	-3.95794	1.20724
z	8.99856	-7.48706	1.51150
μ [Debye]			5.01736

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.13481442	Eh
Final Single Point Energy	-1038.16186691
Nuclear Repulsion	2068.36441917	Eh
Dispersion correction	-0.027052482	Eh

Report data

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