iprovalicarb_CONF440_gas

Title:	iprovalicarb_CONF440_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399082
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_CONF440_gas
O	2.198237	-1.865558	-1.499181
O	0.207673	2.885671	0.091916
O	0.158156	1.349413	-1.566492
N	1.000296	-1.227343	0.313341
N	1.810683	1.361160	-0.013060
C	2.594838	0.335825	-0.667825
C	3.985824	0.259616	-0.007273
C	1.898686	-1.028190	-0.672522
C	0.150513	-2.400428	0.407931
C	3.939472	-0.248855	1.431786
C	4.971005	-0.557391	-0.834876
C	-1.297688	-1.959811	0.336091
C	0.509053	-3.224535	1.636522
C	0.671773	1.834478	-0.590346
C	-2.173534	-2.044544	1.407875
C	-1.765703	-1.397430	-0.851419
C	-3.948851	-1.023474	0.119692
C	-3.479577	-1.580239	1.300362
C	-3.065973	-0.942850	-0.957480
C	-1.062000	3.432269	-0.303510
C	-5.360759	-0.531240	-0.007619
C	-1.071080	4.871016	0.172015
C	-2.193800	2.615666	0.293687
H	2.734671	0.591576	-1.722837
H	4.358073	1.292154	0.007096
H	0.368074	-3.001368	-0.477140
H	3.244244	0.309955	2.061132
H	4.924681	-0.166543	1.891361
H	3.646377	-1.298310	1.474152
H	5.970252	-0.479903	-0.404972
H	4.699603	-1.610889	-0.867533
H	5.022859	-0.200791	-1.863587
H	0.772316	-0.446711	0.906914
H	2.250391	1.928492	0.692790
H	-0.116872	-4.113681	1.713577
H	1.546727	-3.548579	1.570514
H	0.399260	-2.651439	2.558875
H	-1.851267	-2.474921	2.347389
H	-1.096920	-1.301977	-1.697996
H	-4.140156	-1.655328	2.156118
H	-3.399620	-0.508935	-1.892977
H	-1.133487	3.407461	-1.393551
H	-5.399032	0.456453	-0.468551
H	-5.957938	-1.199877	-0.630479
H	-5.851788	-0.463395	0.962405
H	-2.003127	5.351141	-0.124847
H	-0.995772	4.932634	1.258443
H	-0.249909	5.440765	-0.262085
H	-3.153222	3.040786	-0.003791
H	-2.151061	2.623035	1.383997
H	-2.174316	1.581246	-0.047753

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	1.214200
O2	C14	1.336367
O2	C20	1.437776
O3	C14	1.204969
N4	C9	1.451622
N4	H33	1.006822
N4	C8	1.348589
N5	C6	1.447387
N5	C14	1.361765
N5	H34	1.006694
C6	C7	1.541745
C6	H24	1.094537
C6	C8	1.531400
C7	C10	1.526952
C7	H25	1.097684
C7	C11	1.524142
C9	C13	1.522215
C9	H26	1.091702
C9	C12	1.515451
C10	H27	1.091644
C10	H28	1.090239
C10	H29	1.090438
C11	H31	1.088386
C11	H30	1.090558
C11	H32	1.089999
C12	C15	1.386725
C12	C16	1.394808
C13	H37	1.091434
C13	H36	1.089095
C13	H35	1.090092
C15	H38	1.082482
C15	C18	1.390283
C16	C19	1.381519
C16	H39	1.083086
C17	C19	1.395089
C17	C21	1.500662
C17	C18	1.387151
C18	H40	1.083661
C19	H41	1.083862
C20	H42	1.092664
C20	C22	1.515322
C20	C23	1.518043
C21	H44	1.091628
C21	H43	1.090624
C21	H45	1.089339
C22	H47	1.090777
C22	H48	1.089669
C22	H46	1.089660
C23	H49	1.090739
C23	H50	1.091172
C23	H51	1.089489

Total SCF energy

	Value	Units
Total Energy	-1038.13407817	Eh
Nuclear Repulsion	2085.11287737	Eh
Electronic Energy	-3123.24695555	Eh
One Electron Energy	-5555.28019559	Eh
Two Electron Energy	2432.03324004	Eh
Potential Energy	-2071.59878138	Eh
Kinetic Energy	1033.46470321	Eh
Virial Ratio	2.00451818
Dispersion correction	-0.027745037	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.28262	-0.55370	-0.27108
y	5.29928	-4.09300	1.20628
z	9.14363	-7.64153	1.50210
μ [Debye]			4.94502

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.13407817	Eh
Final Single Point Energy	-1038.16182321
Nuclear Repulsion	2085.11287737	Eh
Dispersion correction	-0.027745037	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License