naptalam_CONF38_water

Title:	naptalam_CONF38_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357592
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_CONF38_water
O	-1.409456	-0.889045	-1.375130
O	-4.110768	-2.179649	1.572201
O	-1.894557	-2.098613	1.315894
N	0.207558	-0.028246	-0.015463
C	2.519534	0.316277	-0.666546
C	1.367921	-0.524813	-0.631714
C	3.716877	-0.198661	-1.231538
C	1.419378	-1.790871	-1.157930
C	2.526765	1.638943	-0.161369
C	3.730434	-1.500949	-1.780689
C	4.878492	0.608525	-1.242834
C	-2.075949	0.551009	0.383624
C	2.603318	-2.270893	-1.748022
C	-1.066176	-0.214904	-0.418179
C	3.667667	2.394672	-0.189034
C	-3.077036	-0.087321	1.121989
C	4.859768	1.874488	-0.727944
C	-2.089323	1.934605	0.262427
C	-4.080521	0.670946	1.716320
C	-3.089229	2.683309	0.867023
C	-4.086564	2.051159	1.592171
C	-3.100946	-1.555028	1.346365
H	0.335928	0.578761	0.781677
H	0.564160	-2.447477	-1.101323
H	1.626226	2.080287	0.244685
H	4.645238	-1.876335	-2.221824
H	5.786881	0.201676	-1.669932
H	2.611915	-3.270040	-2.162646
H	3.650773	3.403258	0.201878
H	5.755237	2.481544	-0.738171
H	-1.324975	2.431739	-0.320935
H	-4.851848	0.184459	2.298024
H	-3.088996	3.759919	0.763522
H	-4.868820	2.629323	2.064677
H	-1.950462	-3.059502	1.442529

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	1.219862
O2	C22	1.208674
O3	C22	1.323551
O3	H35	0.970809
N4	H23	1.010133
N4	C14	1.348859
N4	C6	1.404559
C5	C9	1.415875
C5	C7	1.420566
C5	C6	1.426485
C6	C8	1.372025
C7	C10	1.413402
C7	C11	1.414576
C8	H24	1.079691
C8	C13	1.407247
C9	C15	1.368776
C9	H25	1.081959
C10	H26	1.082765
C10	C13	1.365383
C11	H27	1.083102
C11	C17	1.366794
C12	C18	1.388958
C12	C14	1.499717
C12	C16	1.398150
C13	H28	1.081796
C15	H29	1.081824
C15	C17	1.407878
C16	C22	1.484951
C16	C19	1.391108
C17	H30	1.081890
C18	C20	1.387770
C18	H31	1.082442
C19	H32	1.081663
C19	C21	1.385798
C20	C21	1.385688
C20	H33	1.081574
C21	H34	1.081416

Solvation input


CPCM Dielectric	-0.04981219Eh
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	-974.31315219	Eh
Nuclear Repulsion	1645.85795316	Eh
Electronic Energy	-2620.17110535	Eh
One Electron Energy	-4593.28455864	Eh
Two Electron Energy	1973.11345329	Eh
Potential Energy	-1944.51254711	Eh
Kinetic Energy	970.19939492	Eh
Virial Ratio	2.00424012
Dispersion correction	-0.015728320	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.36638	-6.49222	1.87416
y	6.45085	-4.55115	1.89970
z	-0.01441	1.45003	1.43562
μ [Debye]			7.70226

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-974.31315219	Eh
Final Single Point Energy	-974.32888051
CPCM Dielectric	-0.04981219	Eh
Nuclear Repulsion	1645.85795316	Eh
Dispersion correction	-0.015728320	Eh

Report data

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