iprovalicarb_CONF215_gas

Title:	iprovalicarb_CONF215_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399120
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_CONF215_gas
O	-1.048805	0.744645	-1.206638
O	2.080377	3.816495	-0.868840
O	3.379922	2.000660	-0.535727
N	-0.183451	-1.335984	-0.994101
N	1.124791	1.937300	-0.222071
C	1.026796	0.519426	-0.016002
C	0.897319	0.136683	1.476419
C	-0.173803	0.000472	-0.808464
C	-1.299733	-2.072936	-1.566366
C	2.124389	0.590227	2.258613
C	-0.379278	0.681930	2.105164
C	-2.055344	-2.787840	-0.464101
C	-0.810724	-2.972050	-2.691992
C	2.296324	2.535800	-0.545901
C	-2.893353	-2.045354	0.366824
C	-1.914215	-4.143231	-0.205025
C	-3.408548	-4.000233	1.693124
C	-3.557553	-2.640380	1.423061
C	-2.581414	-4.738789	0.858443
C	3.217009	4.629178	-1.190086
C	-4.112211	-4.634134	2.856868
C	3.909902	5.097394	0.077084
C	2.688885	5.782919	-2.019679
H	1.939465	0.056292	-0.403584
H	0.856050	-0.957885	1.525335
H	-1.961171	-1.320364	-1.997032
H	2.179022	1.677959	2.310393
H	3.051555	0.235773	1.808890
H	2.079277	0.215047	3.281806
H	-0.417054	1.770141	2.035799
H	-1.280732	0.281814	1.640989
H	-0.419691	0.421372	3.163196
H	0.550816	-1.881793	-0.572453
H	0.264992	2.416725	-0.443390
H	-1.635514	-3.539964	-3.121370
H	-0.365176	-2.368994	-3.481637
H	-0.054382	-3.684372	-2.357083
H	-3.029036	-0.987183	0.173924
H	-1.285539	-4.760130	-0.834898
H	-4.208113	-2.039521	2.047975
H	-2.454245	-5.800173	1.036094
H	3.918117	4.041527	-1.788521
H	-3.672575	-4.316493	3.804121
H	-5.167507	-4.361122	2.884501
H	-4.052973	-5.721086	2.818268
H	4.297729	4.258520	0.652544
H	4.752742	5.741985	-0.175053
H	3.227699	5.670193	0.707074
H	2.195357	5.429471	-2.924689
H	3.511918	6.431516	-2.319266
H	1.976298	6.385739	-1.455078

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	1.215716
O2	C14	1.338321
O2	C20	1.433731
O3	C14	1.208579
N4	C8	1.349322
N4	C9	1.454878
N4	H33	1.007394
N5	H34	1.009002
N5	C6	1.436118
N5	C14	1.354828
C6	C8	1.529296
C6	C7	1.546149
C6	H24	1.094385
C7	C10	1.524215
C7	H25	1.096437
C7	C11	1.523914
C9	H26	1.090568
C9	C13	1.521371
C9	C12	1.515594
C10	H27	1.090333
C10	H28	1.089736
C10	H29	1.090742
C11	H32	1.090392
C11	H30	1.091074
C11	H31	1.090032
C12	C16	1.387127
C12	C15	1.394267
C13	H35	1.089573
C13	H36	1.088912
C13	H37	1.091613
C15	C18	1.382336
C15	H38	1.084134
C16	C19	1.389535
C16	H39	1.082838
C17	C18	1.394395
C17	C21	1.500424
C17	C19	1.387915
C18	H40	1.083871
C19	H41	1.083636
C20	H42	1.093165
C20	C23	1.516001
C20	C22	1.518238
C21	H45	1.089249
C21	H44	1.090389
C21	H43	1.091542
C22	H47	1.090619
C22	H46	1.088703
C22	H48	1.091049
C23	H51	1.090847
C23	H49	1.089742
C23	H50	1.089869

Total SCF energy

	Value	Units
Total Energy	-1038.13794839	Eh
Nuclear Repulsion	1975.69669622	Eh
Electronic Energy	-3013.83464461	Eh
One Electron Energy	-5336.31915741	Eh
Two Electron Energy	2322.48451281	Eh
Potential Energy	-2071.60004049	Eh
Kinetic Energy	1033.46209210	Eh
Virial Ratio	2.00452446
Dispersion correction	-0.024590343	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.22477	-4.49917	-0.27440
y	3.52974	-4.45980	-0.93006
z	8.08344	-7.69582	0.38762
μ [Debye]			2.65439

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.13794839	Eh
Final Single Point Energy	-1038.16253873
Nuclear Repulsion	1975.69669622	Eh
Dispersion correction	-0.024590343	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License