napropamide_CONF44_octanol

Title:	napropamide_CONF44_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379264
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_octanol
O	0.135733	-1.286001	0.205112
O	-1.348673	-0.261643	-1.732829
N	-3.179195	0.023234	-0.447143
C	-1.260547	-1.286774	0.413031
C	-1.939297	-0.445114	-0.676938
C	-3.821030	0.800818	-1.503332
C	-3.893650	-0.120926	0.815831
C	0.863652	-0.172169	0.405793
C	2.263308	-0.327886	0.173550
C	-1.695220	-2.739453	0.293018
C	3.115192	0.789334	0.370000
C	-3.365357	2.248987	-1.583714
C	-3.710306	1.041922	1.775807
C	0.359423	1.037308	0.811321
C	2.824539	-1.556161	-0.247248
C	2.567111	2.025423	0.789059
C	1.223638	2.135311	1.000703
C	4.502592	0.636274	0.142585
C	4.173288	-1.670652	-0.453961
C	5.021776	-0.564718	-0.256143
H	-1.482067	-0.907523	1.416121
H	-3.649329	0.305924	-2.459448
H	-4.895656	0.761941	-1.325506
H	-4.951601	-0.237806	0.576903
H	-3.606875	-1.048813	1.306164
H	-1.453473	-3.133342	-0.694836
H	-2.768401	-2.848224	0.441535
H	-1.193580	-3.349418	1.044432
H	-3.857009	2.739570	-2.425398
H	-3.621179	2.806922	-0.683347
H	-2.290199	2.328994	-1.739807
H	-4.277313	0.855102	2.688942
H	-2.664423	1.170619	2.057590
H	-4.066111	1.981273	1.353580
H	-0.696644	1.182211	0.993742
H	2.189965	-2.416794	-0.408102
H	3.223438	2.874082	0.935618
H	0.798026	3.078247	1.318860
H	5.152321	1.490200	0.292701
H	4.590368	-2.616629	-0.774464
H	6.086323	-0.667678	-0.423421

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	1.345645
O1	C4	1.411676
O2	C5	1.223685
N3	C5	1.345178
N3	C7	1.458195
N3	C6	1.460180
C4	C5	1.535293
C4	C10	1.521059
C4	H21	1.095031
C6	H23	1.089933
C6	C12	1.520294
C6	H22	1.090211
C7	H25	1.087952
C7	H24	1.090875
C7	C13	1.519008
C8	C14	1.371690
C8	C9	1.427313
C9	C15	1.414465
C9	C11	1.418619
C10	H27	1.088855
C10	H26	1.090617
C10	H28	1.090102
C11	C18	1.414222
C11	C16	1.415599
C12	H30	1.089678
C12	H31	1.089372
C12	H29	1.091249
C13	H33	1.090796
C13	H34	1.089611
C13	H32	1.090969
C14	C17	1.410086
C14	H35	1.081458
C15	C19	1.369293
C15	H36	1.081317
C16	C17	1.364474
C16	H37	1.082805
C17	H38	1.082357
C18	H39	1.083454
C18	C20	1.367815
C19	H40	1.082382
C19	C20	1.407890
C20	H41	1.082517

Solvation input


CPCM Dielectric	-0.03396032Eh
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	-865.77013765	Eh
Nuclear Repulsion	1568.38136438	Eh
Electronic Energy	-2434.15150202	Eh
One Electron Energy	-4290.73931373	Eh
Two Electron Energy	1856.58781171	Eh
Potential Energy	-1727.58707465	Eh
Kinetic Energy	861.81693700	Eh
Virial Ratio	2.00458705
Dispersion correction	-0.019765288	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.96712	19.66887	-2.29825
y	3.91564	-3.80964	0.10600
z	3.24569	-1.54190	1.70379
μ [Debye]			7.27685

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-865.77013765	Eh
Final Single Point Energy	-865.78990294
CPCM Dielectric	-0.03396032	Eh
Nuclear Repulsion	1568.38136438	Eh
Dispersion correction	-0.019765288	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License