napropamide_CONF7_gas

Title:	napropamide_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379275
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_CONF7_gas
O	-0.193448	-1.382735	0.029243
O	-3.223853	-0.269627	-1.194151
N	-2.536864	0.194775	0.896141
C	-1.520293	-1.711494	-0.341634
C	-2.497457	-0.522667	-0.250339
C	-3.423234	1.352720	0.925118
C	-1.828798	-0.111438	2.128075
C	0.531938	-0.434011	-0.600787
C	1.871017	-0.319018	-0.120494
C	-1.595728	-2.425837	-1.678882
C	2.715703	0.672822	-0.678225
C	-2.884850	2.556396	0.166035
C	-0.752042	0.901562	2.487763
C	0.080802	0.396911	-1.594205
C	2.378518	-1.157449	0.897667
C	2.221624	1.518419	-1.697878
C	0.939907	1.373871	-2.137111
C	4.037951	0.791894	-0.194689
C	3.664758	-1.016054	1.341897
C	4.504308	-0.030511	0.792044
H	-1.819097	-2.433217	0.426348
H	-4.398149	1.070164	0.525874
H	-3.575685	1.613676	1.973967
H	-2.568770	-0.156062	2.933476
H	-1.389658	-1.103157	2.074234
H	-1.338463	-1.790592	-2.522643
H	-2.603649	-2.800070	-1.845647
H	-0.915593	-3.277050	-1.668777
H	-3.568625	3.399318	0.272615
H	-1.908797	2.864017	0.539987
H	-2.789132	2.339229	-0.895620
H	-0.001394	0.984458	1.703972
H	-1.171626	1.892825	2.661335
H	-0.247640	0.596848	3.404874
H	-0.924748	0.333186	-1.981639
H	1.746501	-1.921784	1.325771
H	2.870342	2.274320	-2.121753
H	0.556922	2.017147	-2.918146
H	4.681161	1.550848	-0.623277
H	4.040373	-1.667159	2.120119
H	5.519776	0.072552	1.151233

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	1.350259
O1	C4	1.416386
O2	C5	1.217564
N3	C6	1.458536
N3	C5	1.353031
N3	C7	1.453542
C4	C5	1.541588
C4	C10	1.517962
C4	H21	1.095429
C6	H22	1.090730
C6	H23	1.091524
C6	C12	1.521480
C7	H24	1.094633
C7	H25	1.085932
C7	C13	1.521495
C8	C9	1.427248
C8	C14	1.371435
C9	C15	1.413215
C9	C11	1.417147
C10	H28	1.089610
C10	H26	1.087039
C10	H27	1.088010
C11	C18	1.412914
C11	C16	1.413804
C12	H31	1.087858
C12	H29	1.090608
C12	H30	1.089564
C13	H34	1.090121
C13	H32	1.088427
C13	H33	1.090312
C14	C17	1.409702
C14	H35	1.079489
C15	C19	1.368118
C15	H36	1.080244
C16	H37	1.082539
C16	C17	1.362578
C17	H38	1.081895
C18	H39	1.083244
C18	C20	1.366558
C19	H40	1.081968
C19	C20	1.406584
C20	H41	1.082042

Total SCF energy

	Value	Units
Total Energy	-865.74418379	Eh
Nuclear Repulsion	1615.00994000	Eh
Electronic Energy	-2480.75412379	Eh
One Electron Energy	-4382.87349593	Eh
Two Electron Energy	1902.11937214	Eh
Potential Energy	-1727.59304765	Eh
Kinetic Energy	861.84886386	Eh
Virial Ratio	2.00451973
Dispersion correction	-0.022085113	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.36101	9.51799	0.15698
y	5.16462	-5.15460	0.01002
z	6.56870	-5.50811	1.06059
μ [Debye]			2.72529

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-865.74418379	Eh
Final Single Point Energy	-865.7662689
Nuclear Repulsion	1615.00994	Eh
Dispersion correction	-0.022085113	Eh

Report data

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