iprovalicarb_CONF439_gas

Title:	iprovalicarb_CONF439_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399083
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_CONF439_gas
O	2.284336	-1.778507	-1.525682
O	0.194705	2.848663	0.328047
O	0.220221	1.490033	-1.480951
N	0.991654	-1.224871	0.247640
N	1.821229	1.363877	0.121331
C	2.623414	0.388718	-0.584060
C	4.008628	0.285502	0.084752
C	1.940132	-0.978920	-0.679045
C	0.137218	-2.398249	0.232958
C	3.954293	-0.327818	1.482422
C	5.015818	-0.452759	-0.789300
C	-1.306925	-1.947928	0.137312
C	0.450770	-3.310044	1.410787
C	0.695045	1.879403	-0.444078
C	-1.731151	-1.318749	-1.033677
C	-2.221409	-2.090092	1.169707
C	-3.947025	-0.991019	-0.122921
C	-3.025721	-0.855353	-1.161927
C	-3.522550	-1.615005	1.040805
C	-1.105918	3.365978	-0.000896
C	-5.347479	-0.473382	-0.273350
C	-1.175065	4.751947	0.607873
C	-2.181931	2.438886	0.535518
H	2.770138	0.711139	-1.619521
H	4.363618	1.319732	0.179153
H	0.383707	-2.938201	-0.683407
H	3.674606	-1.381268	1.444007
H	3.245753	0.174465	2.143973
H	4.933531	-0.268042	1.957982
H	4.761388	-1.504575	-0.903467
H	5.072307	-0.019048	-1.787777
H	6.009277	-0.391526	-0.343571
H	0.737651	-0.477413	0.872131
H	2.228367	1.859664	0.897400
H	0.313730	-2.805910	2.368955
H	-0.180422	-4.198877	1.401677
H	1.488776	-3.635111	1.353961
H	-1.031713	-1.178546	-1.848643
H	-1.934923	-2.575865	2.093828
H	-3.324615	-0.368045	-2.082785
H	-4.214374	-1.735589	1.866126
H	-1.195426	3.437457	-1.087443
H	-5.352834	0.574749	-0.576368
H	-5.896850	-1.029959	-1.034614
H	-5.907958	-0.550744	0.657431
H	-0.394051	5.401330	0.213001
H	-2.137134	5.209818	0.378477
H	-1.074463	4.714581	1.693465
H	-3.168817	2.838600	0.298060
H	-2.114347	2.344840	1.620664
H	-2.119936	1.443896	0.096319

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	1.214335
O2	C14	1.336406
O2	C20	1.437859
O3	C14	1.205061
N4	C9	1.451583
N4	H33	1.006578
N4	C8	1.348647
N5	H34	1.006901
N5	C6	1.446379
N5	C14	1.361523
C6	H24	1.094378
C6	C7	1.541681
C6	C8	1.531774
C7	C10	1.527284
C7	H25	1.097525
C7	C11	1.524279
C9	H26	1.091801
C9	C13	1.522158
C9	C12	1.515746
C10	H28	1.091772
C10	H29	1.090247
C10	H27	1.090622
C11	H30	1.088157
C11	H32	1.090589
C11	H31	1.090070
C12	C15	1.395367
C12	C16	1.386482
C13	H35	1.091337
C13	H37	1.089199
C13	H36	1.090188
C15	H38	1.083070
C15	C18	1.380976
C16	H39	1.082612
C16	C19	1.391147
C17	C21	1.500616
C17	C18	1.395256
C17	C19	1.387010
C18	H40	1.083876
C19	H41	1.083658
C20	H42	1.092568
C20	C22	1.515352
C20	C23	1.518237
C21	H43	1.091067
C21	H45	1.089254
C21	H44	1.091380
C22	H48	1.090884
C22	H47	1.089883
C22	H46	1.089773
C23	H49	1.090918
C23	H50	1.091308
C23	H51	1.089378

Total SCF energy

	Value	Units
Total Energy	-1038.13395022	Eh
Nuclear Repulsion	2088.63691631	Eh
Electronic Energy	-3126.77086653	Eh
One Electron Energy	-5562.29141067	Eh
Two Electron Energy	2435.52054414	Eh
Potential Energy	-2071.59461575	Eh
Kinetic Energy	1033.46066554	Eh
Virial Ratio	2.00452198
Dispersion correction	-0.028028454	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.13436	-0.23800	-0.37236
y	4.36665	-3.30288	1.06377
z	9.65199	-8.07034	1.58165
μ [Debye]			4.93652

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.13395022	Eh
Final Single Point Energy	-1038.16197867
Nuclear Repulsion	2088.63691631	Eh
Dispersion correction	-0.028028454	Eh

Report data

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