napropamide_CONF39_octanol

Title:	napropamide_CONF39_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379265
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_CONF39_octanol
O	0.183539	-1.294464	0.211450
O	-1.291758	-0.338784	-1.815402
N	-2.971711	0.280189	-0.446469
C	-1.223177	-1.298794	0.351985
C	-1.837471	-0.386896	-0.719412
C	-3.567810	1.096431	-1.499081
C	-3.633055	0.354835	0.850607
C	0.885834	-0.180584	0.492069
C	2.288274	-0.280366	0.246726
C	-1.673239	-2.729575	0.117853
C	3.108069	0.847247	0.510510
C	-2.956832	2.486005	-1.571504
C	-4.792057	-0.614950	0.994191
C	0.351867	0.980878	0.991094
C	2.884305	-1.463349	-0.249001
C	2.527511	2.036501	1.013180
C	1.184824	2.089662	1.247470
C	4.497258	0.752713	0.264141
C	4.234577	-1.522871	-0.469402
C	5.049798	-0.404149	-0.212577
H	-1.488428	-1.003249	1.369334
H	-3.474741	0.585624	-2.456631
H	-4.636302	1.168368	-1.292238
H	-2.916200	0.207953	1.655899
H	-3.993859	1.378438	0.968868
H	-1.234845	-3.392530	0.863752
H	-1.381777	-3.076600	-0.873829
H	-2.756152	-2.807867	0.199243
H	-3.053402	3.013243	-0.620888
H	-1.898854	2.444942	-1.830394
H	-3.463640	3.081438	-2.332105
H	-4.456588	-1.651710	0.971925
H	-5.300001	-0.450397	1.945234
H	-5.527671	-0.480994	0.199640
H	-0.703776	1.080093	1.203233
H	2.275221	-2.332657	-0.455982
H	3.159696	2.893580	1.209626
H	0.735029	2.994180	1.635972
H	5.120901	1.616160	0.463009
H	4.678315	-2.435459	-0.846125
H	6.115456	-0.463133	-0.393304

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	1.346363
O1	C4	1.413725
O2	C5	1.225280
N3	C6	1.459307
N3	C7	1.457859
N3	C5	1.343875
C4	C5	1.535189
C4	C10	1.518061
C4	H21	1.092110
C6	H23	1.090703
C6	C12	1.519689
C6	H22	1.089260
C7	H25	1.091755
C7	H24	1.088095
C7	C13	1.518020
C8	C14	1.372276
C8	C9	1.427231
C9	C15	1.414372
C9	C11	1.418858
C10	H27	1.090325
C10	H28	1.088786
C10	H26	1.089983
C11	C16	1.415645
C11	C18	1.414030
C12	H30	1.089967
C12	H31	1.090829
C12	H29	1.091319
C13	H32	1.089911
C13	H33	1.090673
C13	H34	1.091047
C14	C17	1.410301
C14	H35	1.081309
C15	C19	1.369436
C15	H36	1.081444
C16	C17	1.364011
C16	H37	1.082974
C17	H38	1.082313
C18	H39	1.083522
C18	C20	1.367805
C19	C20	1.407865
C19	H40	1.082423
C20	H41	1.082482

Solvation input


CPCM Dielectric	-0.03441487Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-865.77044983	Eh
Nuclear Repulsion	1565.30384808	Eh
Electronic Energy	-2431.07429791	Eh
One Electron Energy	-4284.51149122	Eh
Two Electron Energy	1853.43719331	Eh
Potential Energy	-1727.58694531	Eh
Kinetic Energy	861.81649547	Eh
Virial Ratio	2.00458793
Dispersion correction	-0.019562422	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.04903	20.84928	-2.19974
y	2.10178	-1.67249	0.42929
z	1.60458	0.15038	1.75496
μ [Debye]			7.23545

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-865.77044983	Eh
Final Single Point Energy	-865.79001225
CPCM Dielectric	-0.03441487	Eh
Nuclear Repulsion	1565.30384808	Eh
Dispersion correction	-0.019562422	Eh

Report data

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