naptalam_CONF5_octanol

Title:	naptalam_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357603
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H13NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
naptalam_CONF5_octanol
O	1.404530	-2.632061	-0.551994
O	4.695680	-0.629043	0.836445
O	2.723661	-1.191725	1.714342
N	-0.372643	-1.491366	0.224160
C	-2.412127	-0.161206	0.230012
C	-1.060180	-0.336132	0.641066
C	-3.111581	0.991967	0.675985
C	-0.454144	0.593090	1.445796
C	-3.085567	-1.084560	-0.604421
C	-2.445276	1.947053	1.477743
C	-4.462824	1.166700	0.296237
C	1.506800	-0.283632	-0.754055
C	-1.143786	1.752809	1.844282
C	0.860382	-1.565829	-0.324458
C	-4.394436	-0.886613	-0.952571
C	2.770051	0.086063	-0.286690
C	-5.093673	0.247134	-0.495003
C	0.904740	0.453684	-1.764357
C	3.408477	1.196490	-0.830386
C	1.545714	1.561368	-2.299845
C	2.795385	1.935004	-1.830638
C	3.373624	-0.649374	0.852704
H	0.559094	0.432833	1.789311
H	-2.566688	-1.956914	-0.979804
H	-2.983408	2.829783	1.801181
H	-4.991492	2.046165	0.644084
H	-0.636355	2.478384	2.466215
H	-4.895760	-1.604292	-1.589040
H	-6.129116	0.389185	-0.776361
H	-0.065213	0.158855	-2.145288
H	4.378065	1.504783	-0.463056
H	1.066369	2.130609	-3.085430
H	3.295387	2.802329	-2.240739
H	5.047610	-1.078819	1.621129
H	-0.831078	-2.383402	0.366921

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	C14	1.218491
O2	C22	1.322312
O2	H34	0.970506
O3	C22	1.207898
N4	C14	1.351620
N4	C6	1.407510
N4	H35	1.013051
C5	C6	1.423842
C5	C9	1.415056
C5	C7	1.420541
C6	C8	1.370519
C7	C10	1.413848
C7	C11	1.414425
C8	C13	1.406892
C8	H23	1.081821
C9	H24	1.082197
C9	C15	1.368769
C10	C13	1.366001
C10	H25	1.083241
C11	H26	1.083488
C11	C17	1.367345
C12	C16	1.396749
C12	C14	1.498813
C12	C18	1.388100
C13	H27	1.082010
C15	C17	1.408433
C15	H28	1.082350
C16	C22	1.484381
C16	C19	1.391489
C17	H29	1.082351
C18	H30	1.082978
C18	C20	1.387285
C19	H31	1.081701
C19	C21	1.386286
C20	C21	1.386159
C20	H32	1.082105
C21	H33	1.081868

Solvation input


CPCM Dielectric	-0.03883106Eh
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	-974.31754608	Eh
Nuclear Repulsion	1694.49102576	Eh
Electronic Energy	-2668.80857184	Eh
One Electron Energy	-4691.06584882	Eh
Two Electron Energy	2022.25727698	Eh
Potential Energy	-1944.51884404	Eh
Kinetic Energy	970.20129796	Eh
Virial Ratio	2.00424267
Dispersion correction	-0.017489996	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.12650	7.41855	-0.70796
y	7.22467	-5.10642	2.11825
z	-2.41395	2.14453	-0.26943
μ [Debye]			5.71808

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-974.31754608	Eh
Final Single Point Energy	-974.33503608
CPCM Dielectric	-0.03883106	Eh
Nuclear Repulsion	1694.49102576	Eh
Dispersion correction	-0.017489996	Eh

Report data

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