iprovalicarb_CONF12_gas

Title:	iprovalicarb_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399138
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_CONF12_gas
O	1.807972	-1.940837	-1.791969
O	0.270484	2.836447	-0.504260
O	0.731458	1.327807	1.107242
N	1.013558	-1.457753	0.277478
N	1.738168	1.256500	-0.938991
C	2.582679	0.084718	-0.770892
C	3.551999	0.169157	0.418988
C	1.757225	-1.212211	-0.821904
C	0.050367	-2.539818	0.359838
C	4.428996	-1.078963	0.457952
C	4.411332	1.424806	0.323215
C	-1.360179	-2.007984	0.220390
C	0.255839	-3.330003	1.647245
C	0.894070	1.763173	-0.014529
C	-1.934918	-1.219772	1.214094
C	-2.109046	-2.270738	-0.918366
C	-3.967736	-0.974297	-0.073505
C	-3.215812	-0.715756	1.070133
C	-3.393436	-1.764094	-1.061827
C	-0.770108	3.441195	0.280547
C	-5.339131	-0.387527	-0.239456
C	-2.080270	2.713252	0.045128
C	-0.828586	4.896518	-0.137870
H	3.195356	0.048835	-1.674419
H	2.986841	0.217329	1.351834
H	0.255464	-3.197418	-0.485000
H	5.141734	-1.015964	1.280560
H	5.000919	-1.193518	-0.465317
H	3.846726	-1.988865	0.602802
H	5.008843	1.426392	-0.591855
H	3.816029	2.336962	0.335520
H	5.103567	1.476900	1.164264
H	0.929964	-0.710853	0.954505
H	1.699895	1.664937	-1.856682
H	0.134948	-2.704653	2.533401
H	-0.464455	-4.144490	1.718482
H	1.259351	-3.754135	1.674293
H	-1.382390	-0.987537	2.117031
H	-1.682511	-2.877037	-1.708588
H	-3.638370	-0.106133	1.860737
H	-3.955071	-1.988013	-1.961231
H	-0.500814	3.376578	1.337255
H	-5.284117	0.643297	-0.596568
H	-5.933386	-0.948520	-0.959989
H	-5.887264	-0.373276	0.702723
H	-2.020273	1.666127	0.338958
H	-2.873934	3.176410	0.632892
H	-2.371277	2.759598	-1.005585
H	0.125303	5.397864	0.026763
H	-1.585020	5.418358	0.448300
H	-1.093085	4.999171	-1.191344

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	1.214289
O2	C14	1.334396
O2	C20	1.436828
O3	C14	1.214231
N4	C8	1.349805
N4	H33	1.011540
N4	C9	1.450994
N5	C6	1.454142
N5	C14	1.350500
N5	H34	1.005208
C6	H24	1.092255
C6	C7	1.537051
C6	C8	1.538181
C7	C11	1.524559
C7	H25	1.091754
C7	C10	1.525924
C9	C12	1.513913
C9	H26	1.090071
C9	C13	1.524476
C10	H29	1.089927
C10	H28	1.092083
C10	H27	1.090251
C11	H31	1.089296
C11	H32	1.090535
C11	H30	1.092875
C12	C15	1.392498
C12	C16	1.388023
C13	H35	1.091306
C13	H37	1.089796
C13	H36	1.089627
C15	H38	1.083751
C15	C18	1.383997
C16	C19	1.388138
C16	H39	1.083504
C17	C21	1.500854
C17	C19	1.389381
C17	C18	1.392889
C18	H40	1.084090
C19	H41	1.083744
C20	C23	1.515407
C20	C22	1.517184
C20	H42	1.092395
C21	H43	1.092316
C21	H45	1.090117
C21	H44	1.089504
C22	H46	1.089223
C22	H48	1.091252
C22	H47	1.090818
C23	H49	1.090117
C23	H51	1.091011
C23	H50	1.090002

Total SCF energy

	Value	Units
Total Energy	-1038.13545922	Eh
Nuclear Repulsion	2085.98840850	Eh
Electronic Energy	-3124.12386772	Eh
One Electron Energy	-5557.03642231	Eh
Two Electron Energy	2432.91255460	Eh
Potential Energy	-2071.59793452	Eh
Kinetic Energy	1033.46247530	Eh
Virial Ratio	2.00452168
Dispersion correction	-0.027387858	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.02713	-0.53168	-0.50455
y	7.68127	-6.55383	1.12744
z	5.96159	-5.57483	0.38676
μ [Debye]			3.28992

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.13545922	Eh
Final Single Point Energy	-1038.16284708
Nuclear Repulsion	2085.9884085	Eh
Dispersion correction	-0.027387858	Eh

Report data

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