iprovalicarb_CONF144_gas

Title:	iprovalicarb_CONF144_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399130
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_CONF144_gas
O	0.596778	-0.864457	1.357529
O	1.660380	3.774145	0.678253
O	0.596023	2.786996	-1.049629
N	-0.603730	-0.018535	-0.359938
N	2.045374	1.635596	0.268067
C	1.792537	0.348342	-0.346155
C	3.000920	-0.580670	-0.228231
C	0.544546	-0.257936	0.308323
C	-1.889808	-0.431293	0.162097
C	2.714071	-1.903049	-0.934706
C	4.254265	0.067240	-0.807288
C	-2.090200	-1.925226	0.039145
C	-2.989636	0.326424	-0.573483
C	1.359460	2.739964	-0.110047
C	-1.738483	-2.605474	-1.119866
C	-2.686140	-2.641796	1.066908
C	-2.584277	-4.685289	-0.220052
C	-1.981741	-3.963626	-1.245823
C	-2.932728	-3.999447	0.938515
C	0.988699	5.020176	0.435327
C	-2.818204	-6.162771	-0.344077
C	1.875002	6.098963	1.024759
C	-0.396547	5.001676	1.056712
H	1.608273	0.529220	-1.408955
H	3.163586	-0.793701	0.833491
H	-1.936593	-0.168935	1.224041
H	1.854768	-2.422691	-0.512248
H	3.570174	-2.572770	-0.850395
H	2.527867	-1.745762	-1.999993
H	4.125188	0.294460	-1.867962
H	4.519508	0.996382	-0.304227
H	5.105973	-0.608105	-0.719058
H	-0.581364	0.654743	-1.109662
H	2.508347	1.646541	1.162887
H	-3.965722	0.054851	-0.175458
H	-2.865618	1.405384	-0.465313
H	-2.991367	0.083770	-1.637557
H	-1.259875	-2.072669	-1.932966
H	-2.953721	-2.135019	1.986834
H	-1.696516	-4.472184	-2.159486
H	-3.395830	-4.535847	1.758509
H	0.899656	5.171138	-0.643221
H	-3.736737	-6.467619	0.157312
H	-2.892073	-6.471642	-1.386507
H	-2.000720	-6.730330	0.105146
H	1.433252	7.079119	0.845692
H	1.990383	5.975953	2.102434
H	2.865648	6.091576	0.570678
H	-1.027595	4.237383	0.605668
H	-0.885811	5.964339	0.904490
H	-0.341424	4.820755	2.131167

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	1.213025
O2	C14	1.334728
O2	C20	1.436232
O3	C14	1.211554
N4	H33	1.007913
N4	C9	1.448063
N4	C8	1.349972
N5	C14	1.353912
N5	H34	1.007555
N5	C6	1.448523
C6	H24	1.093716
C6	C7	1.528777
C6	C8	1.534078
C7	H25	1.095032
C7	C10	1.526458
C7	C11	1.525112
C9	C12	1.512319
C9	H26	1.094872
C9	C13	1.524741
C10	H27	1.089450
C10	H29	1.092816
C10	H28	1.090205
C11	H30	1.092391
C11	H32	1.090542
C11	H31	1.089371
C12	C15	1.389154
C12	C16	1.387413
C13	H36	1.091438
C13	H37	1.091392
C13	H35	1.088540
C15	H38	1.083549
C15	C18	1.385502
C16	H39	1.083829
C16	C19	1.385823
C17	C18	1.391421
C17	C21	1.501019
C17	C19	1.390710
C18	H40	1.083866
C19	H41	1.083780
C20	H42	1.092696
C20	C22	1.515501
C20	C23	1.518344
C21	H45	1.091881
C21	H44	1.089733
C21	H43	1.089966
C22	H48	1.089781
C22	H47	1.090792
C22	H46	1.089915
C23	H51	1.090974
C23	H49	1.088947
C23	H50	1.090537

Total SCF energy

	Value	Units
Total Energy	-1038.13795492	Eh
Nuclear Repulsion	2003.85268366	Eh
Electronic Energy	-3041.99063858	Eh
One Electron Energy	-5392.90606000	Eh
Two Electron Energy	2350.91542143	Eh
Potential Energy	-2071.60631552	Eh
Kinetic Energy	1033.46836060	Eh
Virial Ratio	2.00451837
Dispersion correction	-0.024481501	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.26033	-3.24239	0.01794
y	3.42948	-2.79246	0.63702
z	-2.67224	2.46332	-0.20892
μ [Debye]			1.70465

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.13795492	Eh
Final Single Point Energy	-1038.16243642
Nuclear Repulsion	2003.85268366	Eh
Dispersion correction	-0.024481501	Eh

Report data

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