naptalam_CONF11_octanol

Title:	naptalam_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357619
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_CONF11_octanol
O	1.548513	-2.863266	-0.427011
O	2.834421	0.946385	-2.974611
O	1.610113	-0.900069	-2.754524
N	-0.438765	-1.797008	-0.524389
C	-1.887958	-0.255348	0.717991
C	-1.234408	-0.622312	-0.489779
C	-2.666372	0.932696	0.733419
C	-1.391907	0.132473	-1.621026
C	-1.790066	-1.020448	1.903326
C	-2.790239	1.698782	-0.448037
C	-3.303772	1.323558	1.934193
C	1.540946	-0.542768	0.071568
C	-2.173382	1.303047	-1.600977
C	0.898421	-1.836054	-0.353234
C	-2.424480	-0.618718	3.047104
C	2.163512	0.346686	-0.809532
C	-3.184550	0.567801	3.066917
C	1.572165	-0.287504	1.436396
C	2.776943	1.493157	-0.306519
C	2.188097	0.853171	1.927357
C	2.784541	1.749031	1.053883
C	2.161683	0.055594	-2.262507
H	-0.909248	-0.173295	-2.538987
H	-1.212513	-1.935372	1.902870
H	-3.386984	2.602762	-0.425993
H	-3.890213	2.234509	1.940973
H	-2.277924	1.885892	-2.506510
H	-2.342660	-1.215622	3.946250
H	-3.675556	0.875343	3.981018
H	1.110788	-0.983714	2.124820
H	3.254272	2.196172	-0.974587
H	2.200416	1.039710	2.993246
H	3.261048	2.644062	1.430627
H	2.806219	0.709230	-3.914817
H	-0.887749	-2.672066	-0.762978

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	1.217878
O2	H34	0.970065
O2	C22	1.324076
O3	C22	1.208140
N4	H35	1.012046
N4	C14	1.348660
N4	C6	1.419210
C5	C6	1.421442
C5	C9	1.414206
C5	C7	1.420428
C6	C8	1.369024
C7	C11	1.414535
C7	C10	1.413531
C8	H23	1.081252
C8	C13	1.407604
C9	H24	1.081967
C9	C15	1.368246
C10	H25	1.083407
C10	C13	1.366159
C11	C17	1.366911
C11	H26	1.083416
C12	C16	1.398232
C12	C14	1.505285
C12	C18	1.388845
C13	H27	1.081955
C15	C17	1.409229
C15	H28	1.082337
C16	C19	1.394172
C16	C22	1.481848
C17	H29	1.082243
C18	H30	1.082361
C18	C20	1.386201
C19	C21	1.384277
C19	H31	1.080920
C20	C21	1.386098
C20	H32	1.082159
C21	H33	1.081700

Solvation input


CPCM Dielectric	-0.03975245Eh
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	-974.31573494	Eh
Nuclear Repulsion	1734.57377089	Eh
Electronic Energy	-2708.88950583	Eh
One Electron Energy	-4771.42462717	Eh
Two Electron Energy	2062.53512134	Eh
Potential Energy	-1944.53169741	Eh
Kinetic Energy	970.21596247	Eh
Virial Ratio	2.00422563
Dispersion correction	-0.018856380	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.60260	4.54409	-1.05850
y	6.69539	-4.20018	2.49521
z	6.76176	-6.17004	0.59173
μ [Debye]			7.05167

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-974.31573494	Eh
Final Single Point Energy	-974.33459133
CPCM Dielectric	-0.03975245	Eh
Nuclear Repulsion	1734.57377089	Eh
Dispersion correction	-0.018856380	Eh

Report data

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