napropamide_CONF13_gas

Title:	napropamide_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379289
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_CONF13_gas
O	-0.032622	-0.766165	-1.067661
O	-2.920223	1.048064	-1.006046
N	-2.486527	-0.460168	0.609291
C	-1.348970	-0.665647	-1.584880
C	-2.323623	0.055693	-0.630630
C	-3.318861	0.276719	1.550081
C	-1.941122	-1.719937	1.085512
C	0.695274	0.300652	-0.669655
C	1.975393	-0.042058	-0.139693
C	-1.384237	-0.099166	-2.992197
C	2.820681	0.994116	0.330116
C	-2.527480	1.336326	2.301034
C	-2.922354	-2.875847	0.945827
C	0.301765	1.612875	-0.731533
C	2.428087	-1.378892	-0.066457
C	2.385677	2.337326	0.260280
C	1.159948	2.626450	-0.259313
C	4.085621	0.655158	0.860013
C	3.659898	-1.672150	0.452137
C	4.499024	-0.645660	0.921803
H	-1.666347	-1.712056	-1.648575
H	-4.152577	0.731044	1.017597
H	-3.746977	-0.442330	2.251672
H	-1.009708	-1.951769	0.577507
H	-1.669647	-1.586732	2.135447
H	-2.386451	-0.194316	-3.406928
H	-0.701359	-0.666305	-3.624186
H	-1.108101	0.950657	-3.043881
H	-1.691228	0.897858	2.846854
H	-2.127025	2.079662	1.613443
H	-3.165360	1.849797	3.021219
H	-2.493586	-3.790813	1.355663
H	-3.855922	-2.681631	1.474746
H	-3.168584	-3.061729	-0.100297
H	-0.658796	1.904509	-1.126817
H	1.799094	-2.178817	-0.429482
H	3.035094	3.124996	0.620129
H	0.822171	3.652734	-0.317951
H	4.727739	1.450512	1.218314
H	3.992833	-2.700661	0.499515
H	5.471548	-0.888739	1.329354

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	1.351421
O1	C4	1.417883
O2	C5	1.217238
N3	C7	1.453021
N3	C6	1.456320
N3	C5	1.352795
C4	H21	1.095334
C4	C5	1.543008
C4	C10	1.517460
C6	C12	1.520849
C6	H22	1.088592
C6	H23	1.092037
C7	H25	1.092614
C7	C13	1.522648
C7	H24	1.085978
C8	C14	1.371352
C8	C9	1.427240
C9	C15	1.413301
C9	C11	1.417353
C10	H28	1.086762
C10	H26	1.088801
C10	H27	1.089669
C11	C16	1.413619
C11	C18	1.412712
C12	H30	1.088896
C12	H31	1.090509
C12	H29	1.090638
C13	H34	1.090668
C13	H32	1.090399
C13	H33	1.090424
C14	H35	1.078878
C14	C17	1.409540
C15	C19	1.368320
C15	H36	1.080416
C16	H37	1.082431
C16	C17	1.362344
C17	H38	1.082031
C18	H39	1.083182
C18	C20	1.366326
C19	C20	1.406556
C19	H40	1.082093
C20	H41	1.082122

Total SCF energy

	Value	Units
Total Energy	-865.74390510	Eh
Nuclear Repulsion	1593.82207925	Eh
Electronic Energy	-2459.56598436	Eh
One Electron Energy	-4340.50562691	Eh
Two Electron Energy	1880.93964256	Eh
Potential Energy	-1727.59226897	Eh
Kinetic Energy	861.84836386	Eh
Virial Ratio	2.00451998
Dispersion correction	-0.020465252	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.18523	13.08795	-0.09727
y	-5.32451	4.37576	-0.94875
z	5.75586	-5.10512	0.65075
μ [Debye]			2.93472

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-865.7439051	Eh
Final Single Point Energy	-865.76437036
Nuclear Repulsion	1593.82207925	Eh
Dispersion correction	-0.020465252	Eh

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