napropamide_CONF26_octanol

Title:	napropamide_CONF26_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379269
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_CONF26_octanol
O	-0.356369	-0.440127	0.570311
O	-3.436547	-1.494592	0.337466
N	-2.778872	0.308458	-0.833154
C	-1.592666	-0.279237	1.255458
C	-2.680028	-0.540529	0.204646
C	-3.801194	0.041596	-1.841405
C	-1.967725	1.500772	-1.039789
C	0.765690	0.154993	1.023393
C	1.940350	-0.133244	0.265092
C	-1.692760	-1.230698	2.427543
C	3.165430	0.469915	0.650366
C	-3.457242	-1.087860	-2.797929
C	-1.007116	1.392089	-2.211594
C	0.832192	0.989260	2.111025
C	1.923403	-0.998586	-0.853466
C	3.202018	1.332153	1.771837
C	2.060764	1.576454	2.477659
C	4.329644	0.191619	-0.102223
C	3.069463	-1.245879	-1.560794
C	4.285329	-0.645217	-1.182971
H	-1.704441	0.749232	1.616416
H	-4.751645	-0.164685	-1.346568
H	-3.942041	0.965228	-2.403406
H	-2.650189	2.337911	-1.208296
H	-1.419993	1.751619	-0.135334
H	-2.639394	-1.095178	2.949700
H	-0.897235	-1.033303	3.146126
H	-1.619066	-2.270707	2.112249
H	-4.246020	-1.186195	-3.545342
H	-2.522463	-0.897860	-3.325872
H	-3.369073	-2.044621	-2.285316
H	-1.532604	1.278225	-3.160502
H	-0.408837	2.301685	-2.278643
H	-0.324189	0.550553	-2.098440
H	-0.039029	1.211372	2.711497
H	1.001585	-1.475929	-1.156290
H	4.141388	1.786794	2.060836
H	2.082974	2.230531	3.339844
H	5.263366	0.654311	0.194492
H	3.041835	-1.909944	-2.414984
H	5.184671	-0.848916	-1.749849

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	1.348506
O1	C4	1.422583
O2	C5	1.224826
N3	C7	1.456801
N3	C6	1.460455
N3	C5	1.344462
C4	C10	1.512971
C4	C5	1.534547
C4	H21	1.095688
C6	H22	1.091225
C6	H23	1.090311
C6	C12	1.519510
C7	H24	1.093139
C7	H25	1.086726
C7	C13	1.519114
C8	C9	1.427560
C8	C14	1.372358
C9	C11	1.418823
C9	C15	1.414311
C10	H27	1.090040
C10	H28	1.089247
C10	H26	1.089555
C11	C16	1.415094
C11	C18	1.413942
C12	H31	1.089008
C12	H29	1.091085
C12	H30	1.090246
C13	H32	1.090655
C13	H33	1.090779
C13	H34	1.089668
C14	C17	1.410180
C14	H35	1.081169
C15	C19	1.369277
C15	H36	1.081345
C16	H37	1.082883
C16	C17	1.363939
C17	H38	1.082438
C18	C20	1.367580
C18	H39	1.083495
C19	C20	1.407791
C19	H40	1.082306
C20	H41	1.082432

Solvation input


CPCM Dielectric	-0.02631240Eh
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	-865.76815847	Eh
Nuclear Repulsion	1578.08285582	Eh
Electronic Energy	-2443.85101430	Eh
One Electron Energy	-4309.40259239	Eh
Two Electron Energy	1865.55157810	Eh
Potential Energy	-1727.58259148	Eh
Kinetic Energy	861.81443300	Eh
Virial Ratio	2.00458768
Dispersion correction	-0.020286375	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.83369	11.28913	0.45544
y	3.11018	-1.17432	1.93585
z	-8.48456	8.10451	-0.38005
μ [Debye]			5.14637

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-865.76815847	Eh
Final Single Point Energy	-865.78844485
CPCM Dielectric	-0.0263124	Eh
Nuclear Repulsion	1578.08285582	Eh
Dispersion correction	-0.020286375	Eh

Report data

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