naptalam_CONF5_water

Title:	naptalam_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357589
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_CONF5_water
O	1.384408	-2.632338	-0.586630
O	4.708720	-0.622546	0.846593
O	2.738207	-1.264853	1.676078
N	-0.369368	-1.485852	0.229539
C	-2.416690	-0.164770	0.231619
C	-1.061094	-0.328544	0.635322
C	-3.115639	0.993696	0.665524
C	-0.454353	0.612322	1.426225
C	-3.095979	-1.101628	-0.583224
C	-2.449105	1.960217	1.452972
C	-4.468759	1.163336	0.289973
C	1.512202	-0.280277	-0.749401
C	-1.145609	1.773589	1.816845
C	0.854386	-1.559956	-0.334291
C	-4.406864	-0.908822	-0.927001
C	2.779114	0.078555	-0.282459
C	-5.103697	0.232504	-0.484610
C	0.909537	0.469903	-1.749895
C	3.419712	1.192987	-0.816749
C	1.554395	1.579042	-2.277446
C	2.807285	1.942846	-1.808509
C	3.386159	-0.675132	0.841330
H	0.561477	0.460700	1.765498
H	-2.582900	-1.982269	-0.945904
H	-2.989340	2.844850	1.766729
H	-4.994731	2.047476	0.629100
H	-0.637795	2.507332	2.428144
H	-4.911563	-1.636620	-1.548509
H	-6.139827	0.370711	-0.764028
H	-0.063767	0.183990	-2.128371
H	4.390580	1.494748	-0.448511
H	1.075674	2.157357	-3.056180
H	3.309604	2.811369	-2.212159
H	5.060956	-1.090533	1.620573
H	-0.845099	-2.374106	0.335298

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	1.222539
O2	C22	1.323616
O2	H34	0.970632
O3	C22	1.210131
N4	C14	1.349433
N4	C6	1.408015
N4	H35	1.013163
C5	C6	1.423882
C5	C9	1.415311
C5	C7	1.420861
C6	C8	1.370726
C7	C10	1.413685
C7	C11	1.414479
C8	C13	1.406755
C8	H23	1.081668
C9	H24	1.081811
C9	C15	1.368859
C10	C13	1.366139
C10	H25	1.082993
C11	H26	1.083216
C11	C17	1.367323
C12	C16	1.397090
C12	C14	1.497537
C12	C18	1.388151
C13	H27	1.081638
C15	C17	1.408514
C15	H28	1.081981
C16	C22	1.483054
C16	C19	1.392045
C17	H29	1.082008
C18	H30	1.082733
C18	C20	1.387206
C19	H31	1.081316
C19	C21	1.385981
C20	C21	1.386358
C20	H32	1.081688
C21	H33	1.081476

Solvation input


CPCM Dielectric	-0.04813541Eh
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	-974.31192685	Eh
Nuclear Repulsion	1693.76014548	Eh
Electronic Energy	-2668.07207232	Eh
One Electron Energy	-4689.72203918	Eh
Two Electron Energy	2021.64996686	Eh
Potential Energy	-1944.50117818	Eh
Kinetic Energy	970.18925133	Eh
Virial Ratio	2.00424935
Dispersion correction	-0.017449666	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.14773	7.37089	-0.77683
y	7.29823	-4.95731	2.34092
z	-2.35919	2.06848	-0.29071
μ [Debye]			6.31260

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-974.31192685	Eh
Final Single Point Energy	-974.32937651
CPCM Dielectric	-0.04813541	Eh
Nuclear Repulsion	1693.76014548	Eh
Dispersion correction	-0.017449666	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License