naptalam_CONF10_octanol

Title:	naptalam_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357620
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_CONF10_octanol
O	1.575762	-1.252765	1.725867
O	0.639252	-1.826351	-1.281850
O	0.840264	-0.763036	-3.234011
N	0.290246	0.351949	0.735731
C	-2.129182	0.352010	0.593887
C	-0.945518	0.157438	1.369294
C	-3.389204	0.211708	1.235214
C	-1.035841	-0.188331	2.694261
C	-2.109721	0.669091	-0.786556
C	-3.444860	-0.151854	2.599917
C	-4.571940	0.428148	0.490389
C	2.483718	-0.036744	-0.105581
C	-2.293144	-0.354767	3.303833
C	1.407704	-0.401087	0.876051
C	-3.272914	0.867234	-1.479877
C	2.363834	-0.255114	-1.482249
C	-4.519185	0.754268	-0.835881
C	3.627018	0.572773	0.395292
C	3.378319	0.171139	-2.335175
C	4.634992	0.986973	-0.462257
C	4.509234	0.788695	-1.829022
C	1.203960	-0.952183	-2.099187
H	-0.145336	-0.312847	3.291640
H	-1.176215	0.755465	-1.326625
H	-4.411190	-0.265375	3.075727
H	-5.526689	0.327195	0.992466
H	-2.333946	-0.630360	4.349464
H	-3.232855	1.106769	-2.534519
H	-5.431083	0.919010	-1.394996
H	3.720115	0.746206	1.459926
H	3.290711	0.002836	-3.400401
H	5.516331	1.469769	-0.061013
H	5.292958	1.110378	-2.501755
H	-0.137397	-2.232108	-1.699675
H	0.317784	1.053438	0.011062

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	1.214819
O2	H34	0.970773
O2	C22	1.323293
O3	C22	1.206597
N4	H35	1.008955
N4	C14	1.354793
N4	C6	1.402266
C5	C9	1.416525
C5	C7	1.420789
C5	C6	1.428347
C6	C8	1.372316
C7	C10	1.413396
C7	C11	1.414381
C8	C13	1.407157
C8	H23	1.079521
C9	H24	1.081928
C9	C15	1.368566
C10	H25	1.083086
C10	C13	1.364962
C11	H26	1.083429
C11	C17	1.366795
C12	C14	1.501384
C12	C16	1.399026
C12	C18	1.389071
C13	H27	1.082109
C15	C17	1.407368
C15	H28	1.082244
C16	C19	1.392248
C16	C22	1.487221
C17	H29	1.082270
C18	H30	1.082678
C18	C20	1.386710
C19	C21	1.384390
C19	H31	1.081992
C20	C21	1.386786
C20	H32	1.082057
C21	H33	1.081792

Solvation input


CPCM Dielectric	-0.03889227Eh
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	-974.31861205	Eh
Nuclear Repulsion	1682.02204605	Eh
Electronic Energy	-2656.34065811	Eh
One Electron Energy	-4665.29346307	Eh
Two Electron Energy	2008.95280497	Eh
Potential Energy	-1944.52095867	Eh
Kinetic Energy	970.20234662	Eh
Virial Ratio	2.00424269
Dispersion correction	-0.016999294	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.92071	3.72432	-0.19640
y	4.12282	-2.77506	1.34776
z	0.55839	-0.98588	-0.42749
μ [Debye]			3.62844

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-974.31861205	Eh
Final Single Point Energy	-974.33561135
CPCM Dielectric	-0.03889227	Eh
Nuclear Repulsion	1682.02204605	Eh
Dispersion correction	-0.016999294	Eh

Report data

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