naptalam_CONF21_gas

Title:	naptalam_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357629
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_CONF21_gas
O	-1.953064	2.824373	-0.663643
O	-0.224006	1.266555	1.896593
O	0.002977	-0.902327	2.366413
N	-0.155377	1.528807	-1.054431
C	1.858923	0.250998	-0.530807
C	0.562153	0.322924	-1.115457
C	2.587750	-0.962198	-0.639669
C	0.036942	-0.770721	-1.754718
C	2.445145	1.333209	0.165666
C	2.000316	-2.073853	-1.281816
C	3.886209	-1.035801	-0.085646
C	-2.182658	0.540113	-0.098690
C	0.748211	-1.979989	-1.817043
C	-1.425586	1.740256	-0.594316
C	3.701620	1.227599	0.694647
C	-1.773930	-0.268097	0.964743
C	4.436312	0.034073	0.560829
C	-3.352789	0.230005	-0.777768
C	-2.516671	-1.394972	1.299892
C	-4.092325	-0.891676	-0.435835
C	-3.670207	-1.709479	0.599616
C	-0.594235	0.130210	1.773201
H	0.331847	2.376713	-1.303450
H	-0.935917	-0.702445	-2.221811
H	1.886784	2.247634	0.309360
H	2.557704	-3.000180	-1.344887
H	4.440726	-1.961405	-0.181193
H	0.300121	-2.830306	-2.313129
H	4.130938	2.065022	1.228683
H	5.431758	-0.034742	0.979161
H	-3.679166	0.867343	-1.589192
H	-2.202367	-2.024354	2.120827
H	-4.998529	-1.124290	-0.979454
H	-4.242533	-2.586405	0.870737
H	0.759446	-0.565385	2.864822

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	1.207621
O2	C22	1.201489
O3	C22	1.332177
O3	H35	0.966533
N4	C14	1.367424
N4	H23	1.009129
N4	C6	1.404538
C5	C9	1.414182
C5	C6	1.424290
C5	C7	1.419466
C6	C8	1.371335
C7	C11	1.413632
C7	C10	1.411810
C8	C13	1.404321
C8	H24	1.081338
C9	H25	1.081013
C9	C15	1.367371
C10	H26	1.082932
C10	C13	1.364934
C11	H27	1.083218
C11	C17	1.365714
C12	C16	1.396836
C12	C14	1.503046
C12	C18	1.387992
C13	H28	1.081631
C15	H29	1.082029
C15	C17	1.407901
C16	C22	1.484565
C16	C19	1.390624
C17	H30	1.081966
C18	H31	1.082188
C18	C20	1.386362
C19	H32	1.081130
C19	C21	1.385621
C20	C21	1.385332
C20	H33	1.082052
C21	H34	1.081694

Total SCF energy

	Value	Units
Total Energy	-974.28598752	Eh
Nuclear Repulsion	1759.57744027	Eh
Electronic Energy	-2733.86342779	Eh
One Electron Energy	-4820.28537479	Eh
Two Electron Energy	2086.42194700	Eh
Potential Energy	-1944.55736610	Eh
Kinetic Energy	970.27137859	Eh
Virial Ratio	2.00413761
Dispersion correction	-0.019749569	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.56691	-2.97035	0.59656
y	-6.83951	5.04157	-1.79793
z	-1.59784	1.59231	-0.00553
μ [Debye]			4.81499

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-974.28598752	Eh
Final Single Point Energy	-974.30573709
Nuclear Repulsion	1759.57744027	Eh
Dispersion correction	-0.019749569	Eh

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