napropamide_CONF44_water

Title:	napropamide_CONF44_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379255
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_CONF44_water
O	0.130373	-1.294882	0.193408
O	-1.364222	-0.301700	-1.742411
N	-3.191839	-0.008855	-0.456689
C	-1.265763	-1.298754	0.417907
C	-1.953098	-0.472133	-0.677677
C	-3.811183	0.825097	-1.485703
C	-3.906464	-0.141407	0.808973
C	0.857583	-0.179191	0.408162
C	2.256284	-0.325232	0.165099
C	-1.697319	-2.754106	0.331198
C	3.102833	0.795077	0.368585
C	-3.245965	2.233609	-1.578116
C	-3.778891	1.063113	1.722667
C	0.349680	1.020528	0.837266
C	2.823953	-1.545917	-0.270044
C	2.551469	2.022186	0.808798
C	1.209653	2.120664	1.036438
C	4.489514	0.654884	0.128070
C	4.171835	-1.648121	-0.489236
C	5.013974	-0.537460	-0.289314
H	-1.478149	-0.902885	1.415882
H	-3.727869	0.323962	-2.450516
H	-4.875084	0.871864	-1.257185
H	-4.955938	-0.316770	0.569787
H	-3.577506	-1.035680	1.331408
H	-1.481997	-3.164580	-0.655456
H	-2.764907	-2.862175	0.513134
H	-1.172929	-3.347435	1.079543
H	-3.755902	2.775513	-2.375566
H	-3.393920	2.789198	-0.653176
H	-2.182145	2.234736	-1.809015
H	-4.316757	0.872850	2.651812
H	-2.737192	1.263294	1.974723
H	-4.201267	1.962264	1.275774
H	-0.705104	1.156556	1.033673
H	2.196140	-2.411141	-0.430733
H	3.205199	2.871452	0.961849
H	0.781773	3.055198	1.374462
H	5.133239	1.512154	0.282746
H	4.593532	-2.588407	-0.819008
H	6.077333	-0.631075	-0.466835

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	1.348970
O1	C4	1.414076
O2	C5	1.228609
N3	C6	1.462167
N3	C5	1.340873
N3	C7	1.459506
C4	C5	1.534938
C4	C10	1.520463
C4	H21	1.094429
C6	C12	1.520499
C6	H23	1.089171
C6	H22	1.090386
C7	H25	1.086681
C7	H24	1.090577
C7	C13	1.517228
C8	C14	1.371649
C8	C9	1.427155
C9	C15	1.414804
C9	C11	1.418853
C10	H27	1.088358
C10	H26	1.090109
C10	H28	1.089516
C11	C18	1.414350
C11	C16	1.415481
C12	H30	1.089075
C12	H31	1.088590
C12	H29	1.090698
C13	H33	1.090294
C13	H34	1.089306
C13	H32	1.090326
C14	C17	1.410504
C14	H35	1.081503
C15	C19	1.369407
C15	H36	1.081010
C16	C17	1.364547
C16	H37	1.082608
C17	H38	1.081987
C18	H39	1.083152
C18	C20	1.367827
C19	H40	1.081996
C19	C20	1.408096
C20	H41	1.082132

Solvation input


CPCM Dielectric	-0.04333627Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-865.76248503	Eh
Nuclear Repulsion	1568.85465395	Eh
Electronic Energy	-2434.61713899	Eh
One Electron Energy	-4291.90803060	Eh
Two Electron Energy	1857.29089161	Eh
Potential Energy	-1727.58096260	Eh
Kinetic Energy	861.81847756	Eh
Virial Ratio	2.00457638
Dispersion correction	-0.019817374	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.79571	19.39396	-2.40175
y	4.07245	-3.86552	0.20693
z	3.35073	-1.41983	1.93090
μ [Debye]			7.85064

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-865.76248503	Eh
Final Single Point Energy	-865.78230241
CPCM Dielectric	-0.04333627	Eh
Nuclear Repulsion	1568.85465395	Eh
Dispersion correction	-0.019817374	Eh

Report data

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