iprovalicarb_CONF413_gas

Title:	iprovalicarb_CONF413_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399084
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_CONF413_gas
O	2.322334	-2.259858	-1.152918
O	0.420619	2.830781	-0.078650
O	0.369328	1.345459	-1.783403
N	0.830150	-1.347649	0.281891
N	1.859670	1.152645	-0.081338
C	2.597548	0.054824	-0.661514
C	4.016149	-0.030945	-0.075898
C	1.896409	-1.302886	-0.537879
C	-0.038957	-2.504332	0.404788
C	4.833966	1.210740	-0.416332
C	4.026193	-0.308538	1.425533
C	-1.475714	-2.022715	0.381546
C	0.337267	-3.350856	1.612707
C	0.835798	1.750451	-0.748095
C	-2.366475	-2.231640	1.423276
C	-1.925789	-1.313986	-0.733868
C	-4.118501	-1.043513	0.250109
C	-3.668336	-1.746804	1.357312
C	-3.221447	-0.839304	-0.798763
C	-0.761593	3.499271	-0.548365
C	-5.519946	-0.513492	0.170063
C	-0.685179	4.918715	-0.022905
C	-2.001928	2.769159	-0.065287
H	2.692266	0.222379	-1.738642
H	4.478126	-0.885380	-0.575287
H	0.130548	-3.109415	-0.489398
H	5.869909	1.085129	-0.100454
H	4.455361	2.107753	0.077835
H	4.836970	1.404355	-1.489620
H	3.477912	-1.215758	1.680003
H	5.049394	-0.437196	1.778730
H	3.598156	0.511196	2.008827
H	0.549154	-0.499557	0.744890
H	2.239043	1.632049	0.717823
H	-0.287991	-4.241246	1.683120
H	1.371439	-3.678516	1.517540
H	0.244473	-2.792067	2.545352
H	-2.060021	-2.776900	2.306412
H	-1.247104	-1.121106	-1.556148
H	-4.340897	-1.922970	2.188450
H	-3.542759	-0.296483	-1.680437
H	-0.749942	3.513108	-1.640886
H	-6.053638	-0.928797	-0.686147
H	-6.093687	-0.755514	1.063711
H	-5.528059	0.571929	0.057794
H	-1.548727	5.486656	-0.368607
H	-0.686942	4.941092	1.067706
H	0.211388	5.428004	-0.375610
H	-2.046314	1.748155	-0.441839
H	-2.896172	3.287264	-0.414030
H	-2.039728	2.736324	1.024748

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	1.214694
O2	C14	1.337028
O2	C20	1.437058
O3	C14	1.205602
N4	C8	1.345710
N4	H33	1.006274
N4	C9	1.452021
N5	C6	1.444396
N5	H34	1.006186
N5	C14	1.360239
C6	H24	1.094190
C6	C7	1.537118
C6	C8	1.533055
C7	C11	1.526910
C7	H25	1.092186
C7	C10	1.525287
C9	H26	1.092898
C9	C12	1.515508
C9	C13	1.522240
C10	H27	1.090291
C10	H29	1.090616
C10	H28	1.091868
C11	H31	1.090065
C11	H30	1.090145
C11	H32	1.093349
C12	C16	1.396070
C12	C15	1.386473
C13	H36	1.089004
C13	H37	1.091184
C13	H35	1.090275
C15	H38	1.082198
C15	C18	1.390776
C16	H39	1.083495
C16	C19	1.381399
C17	C19	1.395184
C17	C18	1.386782
C17	C21	1.500459
C18	H40	1.083588
C19	H41	1.084087
C20	C23	1.518176
C20	H42	1.092671
C20	C22	1.515509
C21	H44	1.089202
C21	H45	1.091242
C21	H43	1.091055
C22	H47	1.090842
C22	H46	1.089854
C22	H48	1.089775
C23	H51	1.091184
C23	H49	1.089133
C23	H50	1.090746

Total SCF energy

	Value	Units
Total Energy	-1038.13649357	Eh
Nuclear Repulsion	2064.22673785	Eh
Electronic Energy	-3102.36323142	Eh
One Electron Energy	-5513.21900099	Eh
Two Electron Energy	2410.85576957	Eh
Potential Energy	-2071.59376861	Eh
Kinetic Energy	1033.45727503	Eh
Virial Ratio	2.00452773
Dispersion correction	-0.026792882	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.08974	-0.52613	-0.43639
y	9.26488	-7.98157	1.28331
z	8.92187	-7.52928	1.39259
μ [Debye]			4.93961

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.13649357	Eh
Final Single Point Energy	-1038.16328646
Nuclear Repulsion	2064.22673785	Eh
Dispersion correction	-0.026792882	Eh

Report data

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