iprovalicarb_CONF444_gas

Title:	iprovalicarb_CONF444_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399081
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_CONF444_gas
O	2.286729	-1.851637	-1.462869
O	0.247988	2.951756	0.022834
O	0.243288	1.413249	-1.634232
N	0.947483	-1.218260	0.246786
N	1.798161	1.370374	0.018337
C	2.612829	0.349737	-0.607693
C	3.969429	0.265088	0.121176
C	1.921384	-1.014571	-0.662464
C	0.121765	-2.412025	0.281148
C	3.852308	-0.280737	1.542699
C	5.003769	-0.522058	-0.674936
C	-1.334479	-1.994184	0.308723
C	0.546053	-3.337960	1.412989
C	0.713383	1.881506	-0.628065
C	-2.181933	-2.255482	1.374878
C	-1.846966	-1.285461	-0.778431
C	-4.014640	-1.115601	0.280811
C	-3.501785	-1.819060	1.360687
C	-3.161139	-0.859276	-0.792437
C	-0.974440	3.544554	-0.447833
C	-5.441675	-0.653132	0.251437
C	-0.963350	4.981059	0.034608
C	-2.168703	2.767347	0.075057
H	2.805653	0.617289	-1.651452
H	4.332574	1.299293	0.181211
H	0.305682	-2.933359	-0.661016
H	4.812762	-0.208241	2.053525
H	3.562150	-1.332013	1.543036
H	3.123862	0.260058	2.149573
H	4.744023	-1.576142	-0.750327
H	5.106707	-0.136478	-1.689393
H	5.978396	-0.448183	-0.191027
H	0.681758	-0.449884	0.840175
H	2.212976	1.932698	0.743680
H	-0.054039	-4.248211	1.426134
H	1.587021	-3.627135	1.275762
H	0.458707	-2.857463	2.388770
H	-1.825811	-2.804398	2.236903
H	-1.202235	-1.052260	-1.617096
H	-4.138901	-2.032318	2.210877
H	-3.531501	-0.313723	-1.652874
H	-0.978453	3.525723	-1.540402
H	-6.033064	-1.240249	-0.453581
H	-5.914336	-0.744087	1.228657
H	-5.517748	0.390294	-0.056664
H	-0.944287	5.035172	1.123921
H	-0.102946	5.526924	-0.351710
H	-1.863024	5.491801	-0.308219
H	-2.165288	1.734444	-0.270600
H	-3.092893	3.228643	-0.275372
H	-2.189732	2.766824	1.166003

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	1.214415
O2	C14	1.336300
O2	C20	1.437799
O3	C14	1.205249
N4	C9	1.451918
N4	H33	1.006540
N4	C8	1.347853
N5	C6	1.448205
N5	C14	1.362290
N5	H34	1.007175
C6	H24	1.094622
C6	C7	1.542329
C6	C8	1.530501
C7	C10	1.527210
C7	H25	1.097752
C7	C11	1.524222
C9	C13	1.522642
C9	H26	1.092377
C9	C12	1.515255
C10	H29	1.091508
C10	H27	1.090262
C10	H28	1.090584
C11	H30	1.088230
C11	H32	1.090653
C11	H31	1.090134
C12	C16	1.395290
C12	C15	1.386774
C13	H37	1.091172
C13	H36	1.089067
C13	H35	1.090339
C15	H38	1.082229
C15	C18	1.390207
C16	H39	1.083245
C16	C19	1.381622
C17	C21	1.500390
C17	C19	1.395001
C17	C18	1.387086
C18	H40	1.083614
C19	H41	1.084042
C20	H42	1.092739
C20	C23	1.517804
C20	C22	1.515394
C21	H45	1.090620
C21	H44	1.089330
C21	H43	1.091557
C22	H46	1.090823
C22	H47	1.089727
C22	H48	1.089863
C23	H49	1.089210
C23	H51	1.091149
C23	H50	1.090744

Total SCF energy

	Value	Units
Total Energy	-1038.13456033	Eh
Nuclear Repulsion	2073.21094246	Eh
Electronic Energy	-3111.34550279	Eh
One Electron Energy	-5531.41159623	Eh
Two Electron Energy	2420.06609344	Eh
Potential Energy	-2071.59238654	Eh
Kinetic Energy	1033.45782620	Eh
Virial Ratio	2.00452533
Dispersion correction	-0.027240631	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.13797	-0.50312	-0.36515
y	5.23530	-4.02182	1.21348
z	9.05433	-7.54536	1.50897
μ [Debye]			5.00859

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.13456033	Eh
Final Single Point Energy	-1038.16180097
Nuclear Repulsion	2073.21094246	Eh
Dispersion correction	-0.027240631	Eh

Report data

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