iprovalicarb_CONF134_gas

Title:	iprovalicarb_CONF134_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399133
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_CONF134_gas
O	2.370709	-1.781685	0.935559
O	1.059536	3.161001	0.550653
O	-0.001195	1.740232	-0.846436
N	0.344099	-1.140311	0.171377
N	2.098600	1.322421	-0.072686
C	2.271865	0.022077	-0.687447
C	3.738280	-0.219717	-1.070297
C	1.688151	-1.068926	0.225973
C	-0.438955	-2.000273	1.041967
C	4.099280	0.604110	-2.303251
C	4.733869	0.047404	0.057232
C	-1.813914	-2.197296	0.451176
C	-0.519661	-1.444116	2.463548
C	0.964273	2.048182	-0.179902
C	-2.319779	-3.471523	0.239065
C	-2.620088	-1.108941	0.123975
C	-4.395417	-2.575106	-0.618155
C	-3.591620	-3.657510	-0.284505
C	-3.884277	-1.296609	-0.406828
C	-0.029218	4.095188	0.520152
C	-5.776429	-2.768361	-1.173195
C	0.039713	4.948910	-0.732820
C	0.090052	4.918082	1.787537
H	1.687883	0.030142	-1.612169
H	3.812827	-1.278860	-1.331673
H	0.064203	-2.969261	1.082850
H	5.132412	0.423008	-2.601905
H	3.996300	1.673309	-2.110217
H	3.463147	0.358122	-3.154890
H	4.477383	-0.488327	0.967811
H	5.729934	-0.275943	-0.246237
H	4.819777	1.114139	0.282603
H	-0.144776	-0.489670	-0.425164
H	2.771905	1.610900	0.617826
H	-1.000584	-0.465045	2.473346
H	-1.103809	-2.109728	3.099243
H	0.475531	-1.346999	2.895013
H	-1.711156	-4.334967	0.480390
H	-2.260911	-0.095925	0.272896
H	-3.958445	-4.664711	-0.442929
H	-4.484701	-0.431780	-0.663785
H	-0.972567	3.542733	0.530659
H	-5.975411	-2.085960	-1.999650
H	-5.923367	-3.783531	-1.539771
H	-6.536751	-2.583390	-0.411884
H	-0.064759	4.347706	-1.634313
H	-0.769875	5.679525	-0.728255
H	0.982514	5.495619	-0.782398
H	0.049412	4.289641	2.676926
H	-0.732533	5.630691	1.844648
H	1.023039	5.482700	1.809172

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	1.215493
O2	C14	1.334598
O2	C20	1.434929
O3	C14	1.212942
N4	C8	1.347053
N4	H33	1.009056
N4	C9	1.452803
N5	C14	1.350897
N5	H34	1.006661
N5	C6	1.448740
C6	H24	1.093714
C6	C7	1.534735
C6	C8	1.537968
C7	H25	1.093462
C7	C11	1.527702
C7	C10	1.526168
C9	C13	1.528632
C9	C12	1.509425
C9	H26	1.092601
C10	H29	1.091084
C10	H28	1.091354
C10	H27	1.090575
C11	H31	1.090317
C11	H30	1.087174
C11	H32	1.093662
C12	C15	1.387280
C12	C16	1.393375
C13	H35	1.090854
C13	H36	1.090127
C13	H37	1.089037
C15	C18	1.387911
C15	H38	1.083603
C16	H39	1.085075
C16	C19	1.383888
C17	C18	1.388888
C17	C21	1.500870
C17	C19	1.393010
C18	H40	1.083565
C19	H41	1.083727
C20	C22	1.517739
C20	H42	1.093263
C20	C23	1.515798
C21	H45	1.091741
C21	H44	1.089284
C21	H43	1.090088
C22	H48	1.090973
C22	H46	1.088600
C22	H47	1.090528
C23	H51	1.090746
C23	H49	1.089772
C23	H50	1.089825

Total SCF energy

	Value	Units
Total Energy	-1038.13729707	Eh
Nuclear Repulsion	2003.14748990	Eh
Electronic Energy	-3041.28478697	Eh
One Electron Energy	-5391.21685362	Eh
Two Electron Energy	2349.93206665	Eh
Potential Energy	-2071.59168476	Eh
Kinetic Energy	1033.45438770	Eh
Virial Ratio	2.00453132
Dispersion correction	-0.024017637	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.84211	-3.36990	-0.52779
y	11.29271	-10.37529	0.91743
z	-0.96349	0.84568	-0.11781
μ [Debye]			2.70688

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.13729707	Eh
Final Single Point Energy	-1038.1613147
Nuclear Repulsion	2003.1474899	Eh
Dispersion correction	-0.024017637	Eh

Report data

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