iprovalicarb_CONF232_gas

Title:	iprovalicarb_CONF232_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399114
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_CONF232_gas
O	-0.588991	0.503360	1.559522
O	2.082941	3.878679	0.587264
O	1.493557	3.288567	-1.510584
N	-1.531199	-0.267009	-0.349579
N	1.332657	1.833067	0.232908
C	0.630393	0.808593	-0.489083
C	1.532786	-0.389012	-0.865123
C	-0.556644	0.345234	0.354394
C	-2.676202	-0.933329	0.250124
C	2.680458	0.068885	-1.757945
C	2.059261	-1.132498	0.356820
C	-2.474500	-2.434339	0.207332
C	-3.962797	-0.443978	-0.398837
C	1.621939	3.028579	-0.337304
C	-1.640993	-3.029223	1.151012
C	-3.035773	-3.243749	-0.771549
C	-1.938310	-5.201766	0.132355
C	-1.378669	-4.387726	1.114023
C	-2.769400	-4.605237	-0.807876
C	2.471970	5.190532	0.158757
C	-1.680887	-6.679948	0.109610
C	3.862329	5.162261	-0.449970
C	2.398954	6.073272	1.389007
H	0.259712	1.250937	-1.418495
H	0.913283	-1.085122	-1.442928
H	-2.684688	-0.623250	1.295591
H	3.366375	0.718133	-1.212963
H	2.326810	0.620916	-2.628785
H	3.252126	-0.789986	-2.111778
H	2.720262	-1.943156	0.048892
H	2.637413	-0.468523	1.001348
H	1.262599	-1.574351	0.955099
H	-1.389616	-0.407195	-1.337036
H	1.289739	1.781318	1.239712
H	-4.829137	-0.944925	0.032059
H	-4.073942	0.627665	-0.240346
H	-3.978777	-0.618884	-1.476096
H	-1.192220	-2.416242	1.924425
H	-3.694536	-2.822866	-1.520907
H	-0.728286	-4.823837	1.863115
H	-3.219492	-5.212559	-1.584495
H	1.758585	5.547536	-0.588617
H	-0.717124	-6.927016	0.553762
H	-2.444865	-7.220247	0.672333
H	-1.688727	-7.073897	-0.906418
H	4.160548	6.169993	-0.741715
H	4.596061	4.791243	0.267278
H	3.895876	4.537942	-1.341238
H	1.396744	6.077142	1.817088
H	2.653854	7.099559	1.124804
H	3.098099	5.742369	2.158112

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	1.215888
O2	C14	1.337916
O2	C20	1.433848
O3	C14	1.208578
N4	H33	1.007358
N4	C9	1.454186
N4	C8	1.349139
N5	C6	1.436660
N5	C14	1.355756
N5	H34	1.009046
C6	C7	1.545955
C6	H24	1.094020
C6	C8	1.528140
C7	C10	1.524451
C7	H25	1.096454
C7	C11	1.524169
C9	C12	1.515106
C9	H26	1.090515
C9	C13	1.521822
C10	H27	1.090418
C10	H29	1.090716
C10	H28	1.090031
C11	H30	1.090371
C11	H31	1.091118
C11	H32	1.089882
C12	C15	1.392535
C12	C16	1.388661
C13	H35	1.089571
C13	H36	1.088986
C13	H37	1.091483
C15	C18	1.384093
C15	H38	1.084117
C16	C19	1.387777
C16	H39	1.082889
C17	C18	1.392671
C17	C19	1.389457
C17	C21	1.500602
C18	H40	1.083665
C19	H41	1.083771
C20	C22	1.518040
C20	H42	1.093132
C20	C23	1.515941
C21	H45	1.089757
C21	H44	1.091899
C21	H43	1.089565
C22	H47	1.091083
C22	H46	1.090676
C22	H48	1.088696
C23	H50	1.089974
C23	H51	1.090790
C23	H49	1.089813

Total SCF energy

	Value	Units
Total Energy	-1038.13791737	Eh
Nuclear Repulsion	1973.25873680	Eh
Electronic Energy	-3011.39665417	Eh
One Electron Energy	-5331.47209047	Eh
Two Electron Energy	2320.07543630	Eh
Potential Energy	-2071.60109198	Eh
Kinetic Energy	1033.46317461	Eh
Virial Ratio	2.00452338
Dispersion correction	-0.024405569	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.78925	-9.15577	-0.36652
y	-0.10421	-0.75413	-0.85835
z	-3.12538	2.74543	-0.37995
μ [Debye]			2.56137

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.13791737	Eh
Final Single Point Energy	-1038.16232294
Nuclear Repulsion	1973.2587368	Eh
Dispersion correction	-0.024405569	Eh

Report data

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