naptalam_CONF30_water

Title:	naptalam_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357597
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_CONF30_water
O	-1.531461	-1.586109	-1.272689
O	-0.959775	0.093539	3.424470
O	-0.611347	-1.317722	1.730954
N	-0.272419	0.257097	-0.810949
C	2.151481	0.131324	-0.659905
C	0.951449	-0.131851	-1.383898
C	3.391416	-0.221199	-1.258023
C	1.001773	-0.733178	-2.615482
C	2.167657	0.724636	0.626139
C	3.406245	-0.851623	-2.523057
C	4.594963	0.056599	-0.569043
C	-2.459512	0.085349	0.133717
C	2.236118	-1.107200	-3.178653
C	-1.373160	-0.519365	-0.705376
C	3.350214	0.979928	1.266208
C	-2.386382	0.199497	1.526201
C	4.578838	0.649082	0.662790
C	-3.579345	0.560124	-0.536666
C	-3.428667	0.812118	2.217408
C	-4.615444	1.160072	0.162351
C	-4.539300	1.287292	1.541336
C	-1.250702	-0.324624	2.328299
H	-0.274886	1.113688	-0.274685
H	0.096381	-0.903641	-3.179341
H	1.245675	0.987565	1.127326
H	4.357505	-1.124727	-2.962577
H	5.533896	-0.210526	-1.038513
H	2.245953	-1.586497	-4.148360
H	3.340359	1.436093	2.247173
H	5.505864	0.861067	1.178799
H	-3.634015	0.478265	-1.614619
H	-3.381197	0.899964	3.294402
H	-5.479428	1.530643	-0.372665
H	-5.345398	1.752796	2.091686
H	0.149928	-1.604553	2.261590

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	1.218543
O2	C22	1.208755
O3	C22	1.323571
O3	H35	0.971281
N4	C14	1.351173
N4	H23	1.010610
N4	C6	1.406202
C5	C6	1.426010
C5	C9	1.416400
C5	C7	1.421076
C6	C8	1.371468
C7	C10	1.413494
C7	C11	1.414352
C8	H24	1.080152
C8	C13	1.407360
C9	H25	1.081837
C9	C15	1.368687
C10	H26	1.082894
C10	C13	1.365402
C11	C17	1.367007
C11	H27	1.083214
C12	C16	1.399067
C12	C14	1.499972
C12	C18	1.388831
C13	H28	1.081737
C15	H29	1.081885
C15	C17	1.408222
C16	C22	1.485878
C16	C19	1.392634
C17	H30	1.081934
C18	H31	1.082438
C18	C20	1.386385
C19	C21	1.384330
C19	H32	1.081613
C20	C21	1.386933
C20	H33	1.081681
C21	H34	1.081376

Solvation input


CPCM Dielectric	-0.04858646Eh
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	-974.31272070	Eh
Nuclear Repulsion	1680.67044271	Eh
Electronic Energy	-2654.98316341	Eh
One Electron Energy	-4662.72248754	Eh
Two Electron Energy	2007.73932413	Eh
Potential Energy	-1944.50715639	Eh
Kinetic Energy	970.19443569	Eh
Virial Ratio	2.00424480
Dispersion correction	-0.017008881	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.98651	-3.66819	0.31833
y	3.55841	-1.96041	1.59800
z	-1.82850	1.79841	-0.03009
μ [Debye]			4.14232

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-974.3127207	Eh
Final Single Point Energy	-974.32972958
CPCM Dielectric	-0.04858646	Eh
Nuclear Repulsion	1680.67044271	Eh
Dispersion correction	-0.017008881	Eh

Report data

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