naptalam_CONF33_octanol

Title:	naptalam_CONF33_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357609
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_CONF33_octanol
O	-1.233304	1.654662	-0.800006
O	-0.768900	1.449881	2.125023
O	-2.691464	1.930589	3.152097
N	-0.073305	-0.302760	-0.656945
C	2.352449	-0.416358	-0.736915
C	1.126614	0.063599	-1.286771
C	3.565357	-0.097456	-1.404749
C	1.134140	0.841935	-2.416809
C	2.418552	-1.193877	0.444791
C	3.536921	0.717024	-2.559196
C	4.786934	-0.592353	-0.891839
C	-2.266171	-0.188879	0.280721
C	2.347306	1.179937	-3.043522
C	-1.139332	0.500476	-0.431917
C	3.617450	-1.656159	0.915683
C	-2.724453	0.244775	1.528250
C	4.815592	-1.360808	0.237876
C	-2.931511	-1.213836	-0.377047
C	-3.844940	-0.354586	2.094713
C	-4.043900	-1.812344	0.198766
C	-4.500605	-1.382183	1.433601
C	-1.951404	1.265424	2.280168
H	-0.112282	-1.222792	-0.243760
H	0.207625	1.184831	-2.853176
H	1.521602	-1.420275	1.006257
H	4.468930	0.965528	-3.051855
H	5.705256	-0.348626	-1.412541
H	2.322847	1.801964	-3.928676
H	3.645170	-2.248656	1.820922
H	5.756282	-1.736284	0.619131
H	-2.589734	-1.541670	-1.350874
H	-4.200736	-0.041246	3.066791
H	-4.552714	-2.612259	-0.322679
H	-5.364566	-1.847740	1.888573
H	-2.142497	2.556006	3.650966

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	1.215099
O2	C22	1.206818
O3	C22	1.323024
O3	H35	0.970248
N4	C6	1.403818
N4	H23	1.009307
N4	C14	1.353602
C5	C9	1.416098
C5	C7	1.420861
C5	C6	1.426665
C6	C8	1.372170
C7	C10	1.413129
C7	C11	1.414302
C8	C13	1.406693
C8	H24	1.080011
C9	C15	1.368503
C9	H25	1.082137
C10	C13	1.365300
C10	H26	1.083101
C11	H27	1.083443
C11	C17	1.366602
C12	C14	1.500943
C12	C16	1.398001
C12	C18	1.387758
C13	H28	1.082134
C15	H29	1.082256
C15	C17	1.407906
C16	C22	1.484827
C16	C19	1.391260
C17	H30	1.082236
C18	C20	1.388230
C18	H31	1.082878
C19	C21	1.386694
C19	H32	1.081531
C20	C21	1.385076
C20	H33	1.081971
C21	H34	1.081745

Solvation input


CPCM Dielectric	-0.04202391Eh
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	-974.32009079	Eh
Nuclear Repulsion	1650.39383119	Eh
Electronic Energy	-2624.71392199	Eh
One Electron Energy	-4603.34872250	Eh
Two Electron Energy	1978.63480052	Eh
Potential Energy	-1944.52841045	Eh
Kinetic Energy	970.20831966	Eh
Virial Ratio	2.00423803
Dispersion correction	-0.015378723	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.12874	-4.74489	-0.61615
y	-6.21348	4.02597	-2.18751
z	-1.67145	2.43431	0.76286
μ [Debye]			6.09333

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-974.32009079	Eh
Final Single Point Energy	-974.33546951
CPCM Dielectric	-0.04202391	Eh
Nuclear Repulsion	1650.39383119	Eh
Dispersion correction	-0.015378723	Eh

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