naptalam_CONF10_gas

Title:	naptalam_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357633
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_gas
O	1.704267	-0.975431	1.934085
O	0.729009	-1.904515	-1.196304
O	0.726130	-0.724572	-3.093677
N	0.270721	0.304277	0.695263
C	-2.143597	0.342584	0.569267
C	-0.958919	0.107784	1.333875
C	-3.403009	0.215632	1.212463
C	-1.053061	-0.283366	2.646813
C	-2.130705	0.679554	-0.805761
C	-3.461406	-0.181272	2.565998
C	-4.582425	0.474765	0.478484
C	2.516157	0.009585	-0.065607
C	-2.311878	-0.436274	3.253597
C	1.464079	-0.305158	0.960013
C	-3.290607	0.917542	-1.490365
C	2.356124	-0.233124	-1.433112
C	-4.533745	0.825853	-0.840302
C	3.687371	0.603202	0.387815
C	3.343210	0.173819	-2.325846
C	4.673416	0.988664	-0.505440
C	4.497996	0.781232	-1.865282
C	1.186064	-0.954604	-2.007072
H	-0.162755	-0.470805	3.224230
H	-1.203971	0.737138	-1.361510
H	-4.427191	-0.283360	3.044562
H	-5.535753	0.384708	0.984835
H	-2.354414	-0.746290	4.289138
H	-3.248337	1.167017	-2.542062
H	-5.445618	1.021775	-1.388421
H	3.816802	0.774734	1.448207
H	3.208169	-0.007656	-3.383592
H	5.577527	1.456126	-0.138811
H	5.263401	1.084945	-2.566483
H	-0.055152	-2.310063	-1.590909
H	0.267903	0.945123	-0.079494

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	1.206554
O2	H34	0.967001
O2	C22	1.329878
O3	C22	1.202150
N4	H35	1.005455
N4	C14	1.365872
N4	C6	1.399446
C5	C9	1.415774
C5	C7	1.419837
C5	C6	1.429412
C6	C8	1.373196
C7	C10	1.411737
C7	C11	1.413116
C8	C13	1.405770
C8	H23	1.077585
C9	H24	1.082132
C9	C15	1.367733
C10	H25	1.082675
C10	C13	1.363537
C11	C17	1.365587
C11	H26	1.083206
C12	C14	1.502607
C12	C16	1.398066
C12	C18	1.389142
C13	H27	1.081788
C15	C17	1.405838
C15	H28	1.081707
C16	C19	1.391731
C16	C22	1.489632
C17	H29	1.081819
C18	H30	1.081946
C18	C20	1.385197
C19	C21	1.383691
C19	H31	1.081663
C20	C21	1.386712
C20	H32	1.081829
C21	H33	1.081559

Total SCF energy

	Value	Units
Total Energy	-974.28837952	Eh
Nuclear Repulsion	1682.41211624	Eh
Electronic Energy	-2656.70049576	Eh
One Electron Energy	-4665.55499250	Eh
Two Electron Energy	2008.85449674	Eh
Potential Energy	-1944.54721445	Eh
Kinetic Energy	970.25883494	Eh
Virial Ratio	2.00415306
Dispersion correction	-0.016900697	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.99465	3.98957	-0.00508
y	3.67424	-3.03203	0.64221
z	0.04512	-0.44301	-0.39789
μ [Debye]			1.92032

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-974.28837952	Eh
Final Single Point Energy	-974.30528021
Nuclear Repulsion	1682.41211624	Eh
Dispersion correction	-0.016900697	Eh

Report data

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