naptalam_CONF12_water

Title:	naptalam_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357600
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_CONF12_water
O	1.228841	-1.666234	0.719782
O	2.800971	-1.947158	-3.067754
O	0.816750	-1.415128	-2.189623
N	0.058614	0.291091	0.679858
C	-2.367246	0.420670	0.749245
C	-1.150829	-0.120756	1.263727
C	-3.590227	0.040784	1.365264
C	-1.177408	-1.003040	2.314474
C	-2.416741	1.318432	-0.344808
C	-3.581704	-0.884126	2.433734
C	-4.804146	0.589001	0.889693
C	2.248914	0.231379	-0.271521
C	-2.400478	-1.395035	2.888948
C	1.129004	-0.489958	0.414678
C	-3.608515	1.831118	-0.780905
C	2.742345	-0.202988	-1.506022
C	-4.816698	1.470721	-0.154351
C	2.873837	1.280979	0.386812
C	3.853453	0.422643	-2.060943
C	3.979307	1.904221	-0.177044
C	4.467958	1.475932	-1.399956
C	2.011896	-1.245622	-2.270203
H	-0.259513	-1.388936	2.731580
H	-1.513508	1.606986	-0.865436
H	-4.522123	-1.174481	2.885155
H	-5.728556	0.296225	1.372335
H	-2.389630	-2.098687	3.710583
H	-3.621755	2.515794	-1.618493
H	-5.751192	1.886282	-0.507043
H	2.509259	1.608309	1.352016
H	4.231774	0.111959	-3.025074
H	4.457744	2.721586	0.345201
H	5.324889	1.961941	-1.845836
H	2.278565	-2.578890	-3.587413
H	0.094028	1.231104	0.312474

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	1.219295
O2	C22	1.323208
O2	H34	0.970587
O3	C22	1.209793
N4	H35	1.009876
N4	C14	1.351330
N4	C6	1.404732
C5	C9	1.416114
C5	C7	1.421082
C5	C6	1.427412
C6	C8	1.372298
C7	C10	1.413209
C7	C11	1.414323
C8	H23	1.079548
C8	C13	1.406976
C9	C15	1.368705
C9	H24	1.081733
C10	C13	1.365116
C10	H25	1.082809
C11	H26	1.083141
C11	C17	1.366607
C12	C18	1.387657
C12	C16	1.398621
C12	C14	1.498464
C13	H27	1.081817
C15	H28	1.081901
C15	C17	1.407893
C16	C22	1.484794
C16	C19	1.390652
C17	H29	1.081833
C18	H30	1.082442
C18	C20	1.388679
C19	C21	1.387061
C19	H31	1.081295
C20	C21	1.384819
C20	H32	1.081539
C21	H33	1.081362

Solvation input


CPCM Dielectric	-0.05188711Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-974.31421227	Eh
Nuclear Repulsion	1649.27811364	Eh
Electronic Energy	-2623.59232592	Eh
One Electron Energy	-4601.30488759	Eh
Two Electron Energy	1977.71256167	Eh
Potential Energy	-1944.50690400	Eh
Kinetic Energy	970.19269172	Eh
Virial Ratio	2.00424815
Dispersion correction	-0.015284193	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.26649	4.90323	0.63673
y	6.28906	-3.87970	2.40936
z	1.82811	-2.47487	-0.64676
μ [Debye]			6.54420

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-974.31421227	Eh
Final Single Point Energy	-974.32949647
CPCM Dielectric	-0.05188711	Eh
Nuclear Repulsion	1649.27811364	Eh
Dispersion correction	-0.015284193	Eh

Report data

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