iprovalicarb_CONF228_gas

Title:	iprovalicarb_CONF228_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399115
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_CONF228_gas
O	-0.250687	-0.117325	-1.538620
O	1.949397	3.706319	-1.023181
O	3.105344	2.424951	0.430380
N	0.650872	-1.723273	-0.229537
N	0.999640	1.872955	-0.235246
C	0.970590	0.589742	0.409290
C	0.146830	0.588504	1.719480
C	0.398740	-0.438159	-0.563868
C	-0.058215	-2.838079	-0.835560
C	0.710166	1.600819	2.709331
C	-1.339129	0.826929	1.476263
C	-1.428536	-3.000935	-0.212781
C	0.794579	-4.095673	-0.748379
C	2.113269	2.645810	-0.223619
C	-1.580970	-3.504427	1.076834
C	-2.567281	-2.603782	-0.898726
C	-3.980831	-3.236694	0.959708
C	-2.833656	-3.620710	1.651460
C	-3.824341	-2.722381	-0.320990
C	3.053900	4.609770	-1.168302
C	-5.337555	-3.397319	1.580682
C	2.465121	5.925948	-1.635543
C	4.071902	4.054157	-2.149166
H	2.000218	0.317337	0.659951
H	0.256528	-0.407648	2.164907
H	-0.188705	-2.586693	-1.888956
H	1.779024	1.463612	2.872804
H	0.205761	1.508780	3.672006
H	0.558386	2.621484	2.357208
H	-1.506396	1.776777	0.965575
H	-1.802473	0.037344	0.883711
H	-1.872764	0.872051	2.426089
H	1.129128	-1.901517	0.638561
H	0.309321	2.033487	-0.953272
H	1.737859	-3.955984	-1.275324
H	1.024588	-4.368554	0.283391
H	0.271696	-4.938577	-1.196556
H	-0.714142	-3.817481	1.647820
H	-2.471713	-2.185122	-1.892853
H	-2.924037	-4.020120	2.655013
H	-4.696608	-2.404518	-0.879622
H	3.530399	4.749349	-0.194590
H	-5.620317	-4.449930	1.640442
H	-5.363911	-2.998943	2.595341
H	-6.106763	-2.885532	1.004196
H	1.738378	6.313012	-0.921719
H	3.256270	6.667834	-1.742453
H	1.972556	5.820139	-2.603005
H	4.504448	3.121518	-1.791046
H	4.887371	4.765978	-2.281936
H	3.618818	3.878708	-3.125998

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	1.214426
O2	C14	1.338220
O2	C20	1.434298
O3	C14	1.208597
N4	C8	1.351616
N4	H33	1.007022
N4	C9	1.453568
N5	H34	1.008897
N5	C6	1.436282
N5	C14	1.355585
C6	H24	1.094152
C6	C8	1.526640
C6	C7	1.547637
C7	H25	1.096703
C7	C11	1.524492
C7	C10	1.523789
C9	C12	1.513987
C9	H26	1.090810
C9	C13	1.521973
C10	H29	1.090314
C10	H27	1.089957
C10	H28	1.090706
C11	H30	1.091326
C11	H32	1.090400
C11	H31	1.090527
C12	C15	1.392784
C12	C16	1.387441
C13	H35	1.089477
C13	H36	1.091750
C13	H37	1.088465
C15	C18	1.383090
C15	H38	1.084167
C16	C19	1.388540
C16	H39	1.082912
C17	C19	1.388954
C17	C21	1.500703
C17	C18	1.393556
C18	H40	1.083889
C19	H41	1.083493
C20	C22	1.515684
C20	H42	1.093000
C20	C23	1.518923
C21	H44	1.090381
C21	H43	1.091566
C21	H45	1.089010
C22	H46	1.089733
C22	H48	1.090779
C22	H47	1.089835
C23	H50	1.090553
C23	H49	1.088651
C23	H51	1.090994

Total SCF energy

	Value	Units
Total Energy	-1038.13796380	Eh
Nuclear Repulsion	1994.25565897	Eh
Electronic Energy	-3032.39362277	Eh
One Electron Energy	-5373.59147034	Eh
Two Electron Energy	2341.19784757	Eh
Potential Energy	-2071.60292101	Eh
Kinetic Energy	1033.46495721	Eh
Virial Ratio	2.00452169
Dispersion correction	-0.025191781	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.43371	0.03976	-0.39395
y	4.81497	-5.61492	-0.79995
z	5.40600	-4.93559	0.47041
μ [Debye]			2.56256

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.1379638	Eh
Final Single Point Energy	-1038.16315558
Nuclear Repulsion	1994.25565897	Eh
Dispersion correction	-0.025191781	Eh

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