iprovalicarb_CONF69_gas

Title:	iprovalicarb_CONF69_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399069
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_CONF69_gas
O	2.335548	-1.358753	1.286392
O	1.044273	3.238774	0.674708
O	0.077495	1.849714	-0.819321
N	0.393053	-1.079153	0.160141
N	2.166914	1.463754	-0.004438
C	2.331440	0.149797	-0.597189
C	3.802342	-0.147369	-0.887127
C	1.704143	-0.862733	0.373399
C	-0.452948	-1.802809	1.094825
C	3.942713	-1.510052	-1.558946
C	4.421745	0.937867	-1.762410
C	-1.765944	-2.130796	0.427501
C	-0.673163	-1.017533	2.388379
C	1.008692	2.158061	-0.107635
C	-2.209731	-3.441313	0.333159
C	-2.579115	-1.123068	-0.087636
C	-4.244884	-2.740189	-0.767991
C	-3.431491	-3.741287	-0.253006
C	-3.793384	-1.425263	-0.678822
C	-0.093770	4.114096	0.676268
C	-5.575619	-3.055824	-1.386337
C	-0.044688	5.050191	-0.517233
C	-0.050710	4.856600	1.997328
H	1.788243	0.151256	-1.546308
H	4.335977	-0.186039	0.068285
H	0.056085	-2.736984	1.343789
H	3.573265	-2.319890	-0.931873
H	4.990211	-1.720600	-1.776483
H	3.401964	-1.537541	-2.507963
H	5.466745	0.705970	-1.970946
H	3.904834	1.011164	-2.721847
H	4.390889	1.922850	-1.298320
H	-0.059020	-0.545415	-0.565613
H	2.795687	1.712495	0.743032
H	-1.155496	-0.060300	2.186256
H	-1.315175	-1.579373	3.066691
H	0.273687	-0.829477	2.891631
H	-1.593017	-4.244214	0.719140
H	-2.264217	-0.085774	-0.035654
H	-3.751424	-4.774644	-0.314090
H	-4.403160	-0.623116	-1.077989
H	-1.004631	3.511794	0.625870
H	-5.722988	-2.512366	-2.319981
H	-5.675414	-4.118573	-1.603292
H	-6.395441	-2.780812	-0.720061
H	-0.895209	5.732227	-0.489177
H	0.865798	5.651170	-0.505969
H	-0.091835	4.503108	-1.457318
H	-0.078757	4.168868	2.842294
H	-0.911669	5.519846	2.077912
H	0.849880	5.466340	2.081652

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	1.215839
O2	C14	1.334641
O2	C20	1.435734
O3	C14	1.211900
N4	C8	1.345836
N4	H33	1.007951
N4	C9	1.453626
N5	H34	1.007938
N5	C14	1.354323
N5	C6	1.450829
C6	H24	1.093568
C6	C7	1.528373
C6	C8	1.536476
C7	H25	1.095022
C7	C10	1.525762
C7	C11	1.525620
C9	C12	1.508925
C9	C13	1.529194
C9	H26	1.092603
C10	H28	1.090369
C10	H29	1.092611
C10	H27	1.088830
C11	H32	1.089276
C11	H30	1.090545
C11	H31	1.092286
C12	C15	1.386832
C12	C16	1.393603
C13	H35	1.090777
C13	H36	1.089932
C13	H37	1.088647
C15	C18	1.387902
C15	H38	1.083498
C16	C19	1.383933
C16	H39	1.085284
C17	C19	1.393138
C17	C18	1.388890
C17	C21	1.500944
C18	H40	1.083474
C19	H41	1.083790
C20	C23	1.516036
C20	H42	1.093149
C20	C22	1.517606
C21	H45	1.091633
C21	H44	1.089249
C21	H43	1.090301
C22	H47	1.091003
C22	H46	1.090572
C22	H48	1.088707
C23	H51	1.090851
C23	H49	1.089830
C23	H50	1.089789

Total SCF energy

	Value	Units
Total Energy	-1038.13861771	Eh
Nuclear Repulsion	2006.51797839	Eh
Electronic Energy	-3044.65659610	Eh
One Electron Energy	-5397.96472127	Eh
Two Electron Energy	2353.30812517	Eh
Potential Energy	-2071.59389621	Eh
Kinetic Energy	1033.45527851	Eh
Virial Ratio	2.00453173
Dispersion correction	-0.024315803	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.35429	-1.94029	-0.58600
y	8.41022	-7.69976	0.71046
z	-3.10012	2.88779	-0.21233
μ [Debye]			2.40230

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.13861771	Eh
Final Single Point Energy	-1038.16293351
Nuclear Repulsion	2006.51797839	Eh
Dispersion correction	-0.024315803	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License