naptalam_CONF32_octanol

Title:	naptalam_CONF32_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357610
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_CONF32_octanol
O	-1.554064	1.390704	-1.303744
O	-1.040937	1.841639	1.643261
O	-2.795755	1.951342	3.013094
N	-0.031448	-0.141290	-0.543448
C	2.367819	-0.419278	-0.719593
C	1.172426	0.259379	-1.128727
C	3.603360	-0.029371	-1.305310
C	1.245381	1.260638	-2.069912
C	2.392369	-1.460544	0.241274
C	3.637351	1.007712	-2.264082
C	4.794892	-0.685922	-0.918191
C	-2.294869	-0.275017	0.205134
C	2.480998	1.630714	-2.629911
C	-1.253174	0.438002	-0.612283
C	3.562016	-2.078605	0.592184
C	-2.769662	0.232122	1.418483
C	4.780758	-1.689393	0.008398
C	-2.866059	-1.418266	-0.335279
C	-3.819528	-0.413666	2.066451
C	-3.906942	-2.059162	0.321755
C	-4.385860	-1.554096	1.520220
C	-2.105640	1.414107	2.020711
H	0.016430	-0.922673	0.090497
H	0.358441	1.776981	-2.395550
H	1.490355	-1.802705	0.731792
H	4.586768	1.294511	-2.698661
H	5.726766	-0.374984	-1.374827
H	2.497402	2.425422	-3.364426
H	3.546564	-2.871890	1.328012
H	5.699782	-2.184034	0.294209
H	-2.503457	-1.808852	-1.277915
H	-4.195198	-0.038959	3.008446
H	-4.345521	-2.950239	-0.107923
H	-5.198181	-2.049144	2.035148
H	-2.314885	2.709511	3.380671

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	1.215028
O2	C22	1.207826
O3	C22	1.322764
O3	H35	0.970139
N4	H23	1.007342
N4	C14	1.353858
N4	C6	1.397283
C5	C9	1.417076
C5	C7	1.421849
C5	C6	1.434200
C6	C8	1.376107
C7	C10	1.412778
C7	C11	1.414450
C8	H24	1.076714
C8	C13	1.406167
C9	H25	1.082271
C9	C15	1.368653
C10	H26	1.082823
C10	C13	1.363494
C11	H27	1.083323
C11	C17	1.365914
C12	C18	1.387560
C12	C14	1.503893
C12	C16	1.398154
C13	H28	1.082286
C15	H29	1.082120
C15	C17	1.406280
C16	C22	1.483473
C16	C19	1.392524
C17	H30	1.082110
C18	C20	1.387760
C18	H31	1.082867
C19	C21	1.385525
C19	H32	1.081151
C20	C21	1.385919
C20	H33	1.082124
C21	H34	1.081706

Solvation input


CPCM Dielectric	-0.03946051Eh
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	-974.31855721	Eh
Nuclear Repulsion	1648.72356643	Eh
Electronic Energy	-2623.04212365	Eh
One Electron Energy	-4599.71841308	Eh
Two Electron Energy	1976.67628943	Eh
Potential Energy	-1944.52434181	Eh
Kinetic Energy	970.20578460	Eh
Virial Ratio	2.00423907
Dispersion correction	-0.015213414	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.02002	-5.32545	-0.30543
y	-6.46706	4.41555	-2.05151
z	-0.39028	1.90777	1.51749
μ [Debye]			6.53234

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-974.31855721	Eh
Final Single Point Energy	-974.33377063
CPCM Dielectric	-0.03946051	Eh
Nuclear Repulsion	1648.72356643	Eh
Dispersion correction	-0.015213414	Eh

Report data

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