napropamide_CONF32_gas

Title:	napropamide_CONF32_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379280
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H21NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
napropamide_CONF32_gas
O	-0.186539	-0.526209	0.583378
O	-3.140698	-1.650406	0.241881
N	-2.497604	-0.039110	-1.192492
C	-1.469217	-0.149342	1.057571
C	-2.450723	-0.681086	0.000490
C	-3.416159	-0.561159	-2.196567
C	-1.738382	1.150800	-1.534936
C	0.914412	0.164365	0.938628
C	2.117127	-0.276735	0.311347
C	-1.752396	-0.735968	2.424875
C	3.325492	0.402470	0.602005
C	-4.878792	-0.212228	-1.958370
C	-2.544567	2.439767	-1.453130
C	0.935918	1.223643	1.809598
C	2.135812	-1.363433	-0.591111
C	3.316580	1.494664	1.501382
C	2.149181	1.887363	2.083722
C	4.515351	-0.032067	-0.022899
C	3.306945	-1.758423	-1.177885
C	4.508944	-1.085966	-0.892884
H	-1.548931	0.944497	1.106053
H	-3.093405	-0.168456	-3.162691
H	-3.305643	-1.645258	-2.244991
H	-0.854347	1.232669	-0.908937
H	-1.353358	1.021269	-2.549571
H	-2.743242	-0.440240	2.767679
H	-1.024665	-0.382862	3.154936
H	-1.718915	-1.822481	2.397777
H	-5.235887	-0.638598	-1.023376
H	-5.040488	0.865212	-1.930248
H	-5.491502	-0.618154	-2.764409
H	-1.911516	3.294928	-1.691981
H	-3.380586	2.443966	-2.152372
H	-2.947907	2.590317	-0.450687
H	0.039314	1.565125	2.307745
H	1.219158	-1.890215	-0.814374
H	4.243608	2.009282	1.719223
H	2.139431	2.719935	2.774693
H	5.439633	0.487034	0.199070
H	3.309418	-2.594572	-1.864478
H	5.429071	-1.407437	-1.362735

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	1.347289
O1	C4	1.418503
O2	C5	1.214050
N3	C7	1.452436
N3	C5	1.355558
N3	C6	1.457548
C4	H21	1.097811
C4	C5	1.537376
C4	C10	1.514543
C6	H22	1.091687
C6	C12	1.522428
C6	H23	1.090793
C7	H25	1.092935
C7	C13	1.522518
C7	H24	1.086322
C8	C14	1.371540
C8	C9	1.426385
C9	C15	1.412690
C9	C11	1.416315
C10	H28	1.087366
C10	H26	1.089378
C10	H27	1.089617
C11	C16	1.414866
C11	C18	1.412477
C12	H31	1.090820
C12	H29	1.087898
C12	H30	1.089869
C13	H34	1.090981
C13	H32	1.090460
C13	H33	1.089901
C14	H35	1.081045
C14	C17	1.409849
C15	C19	1.368164
C15	H36	1.080556
C16	H37	1.082436
C16	C17	1.362407
C17	H38	1.081995
C18	C20	1.366608
C18	H39	1.083067
C19	H40	1.081925
C19	C20	1.406494
C20	H41	1.082006

Total SCF energy

	Value	Units
Total Energy	-865.74507241	Eh
Nuclear Repulsion	1558.09613485	Eh
Electronic Energy	-2423.84120726	Eh
One Electron Energy	-4268.81883384	Eh
Two Electron Energy	1844.97762657	Eh
Potential Energy	-1727.60013243	Eh
Kinetic Energy	861.85506002	Eh
Virial Ratio	2.00451353
Dispersion correction	-0.019137219	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.90884	17.08118	0.17234
y	7.41812	-6.19458	1.22354
z	-6.14377	5.63260	-0.51117
μ [Debye]			3.39884

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-865.74507241	Eh
Final Single Point Energy	-865.76420963
Nuclear Repulsion	1558.09613485	Eh
Dispersion correction	-0.019137219	Eh

Report data

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