naptalam_CONF35_octanol

Title:	naptalam_CONF35_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357607
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_CONF35_octanol
O	-1.514486	1.189661	-1.401956
O	-1.328414	1.982742	1.550086
O	-3.225021	2.054237	2.721039
N	0.072301	-0.066141	-0.337558
C	2.427803	-0.435493	-0.749926
C	1.270510	0.394142	-0.897884
C	3.678706	0.052507	-1.216464
C	1.375620	1.603502	-1.543989
C	2.392787	-1.724053	-0.162357
C	3.748706	1.305384	-1.866194
C	4.841608	-0.730733	-1.031378
C	-2.236383	-0.367851	0.220935
C	2.616669	2.047107	-2.036020
C	-1.189172	0.361118	-0.574048
C	3.535545	-2.461465	-0.005120
C	-2.886717	0.208921	1.316002
C	4.778154	-1.956768	-0.430750
C	-2.643568	-1.608741	-0.247831
C	-3.945000	-0.468029	1.917675
C	-3.695772	-2.277853	0.361348
C	-4.349633	-1.704517	1.440453
C	-2.391681	1.498281	1.857295
H	0.161048	-0.733007	0.414535
H	0.516343	2.242491	-1.665180
H	1.458811	-2.168261	0.156087
H	4.706105	1.661172	-2.226331
H	5.789911	-0.337864	-1.378394
H	2.661357	3.003791	-2.540170
H	3.480357	-3.444715	0.443850
H	5.676182	-2.544336	-0.290528
H	-2.144216	-2.052894	-1.100001
H	-4.455022	-0.040857	2.770103
H	-4.004839	-3.244985	-0.013158
H	-5.172615	-2.220544	1.916559
H	-2.842856	2.872461	3.075460

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	1.215625
O2	C22	1.208146
O3	C22	1.322723
O3	H35	0.970131
N4	H23	1.009074
N4	C14	1.352698
N4	C6	1.400546
C5	C9	1.416633
C5	C7	1.421464
C5	C6	1.431612
C6	C8	1.375155
C7	C10	1.413064
C7	C11	1.414236
C8	H24	1.077660
C8	C13	1.406799
C9	H25	1.082145
C9	C15	1.369086
C10	H26	1.083004
C10	C13	1.364002
C11	H27	1.083533
C11	C17	1.366727
C12	C18	1.387570
C12	C16	1.398132
C12	C14	1.503344
C13	H28	1.082316
C15	H29	1.082312
C15	C17	1.407109
C16	C22	1.483411
C16	C19	1.392923
C17	H30	1.082290
C18	C20	1.387784
C18	H31	1.082967
C19	C21	1.385775
C19	H32	1.081310
C20	C21	1.385899
C20	H33	1.082184
C21	H34	1.081786

Solvation input


CPCM Dielectric	-0.03946520Eh
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	-974.31908529	Eh
Nuclear Repulsion	1645.61283759	Eh
Electronic Energy	-2619.93192288	Eh
One Electron Energy	-4593.50310669	Eh
Two Electron Energy	1973.57118381	Eh
Potential Energy	-1944.51242742	Eh
Kinetic Energy	970.19334213	Eh
Virial Ratio	2.00425250
Dispersion correction	-0.015315219	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.47206	-5.69448	-0.22242
y	-6.51368	4.64437	-1.86931
z	-0.23991	1.93065	1.69074
μ [Debye]			6.43150

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-974.31908529	Eh
Final Single Point Energy	-974.33440051
CPCM Dielectric	-0.0394652	Eh
Nuclear Repulsion	1645.61283759	Eh
Dispersion correction	-0.015315219	Eh

Report data

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