naptalam_CONF11_water

Title:	naptalam_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357601
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_CONF11_water
O	1.541634	-2.875650	-0.401454
O	2.800435	0.970226	-2.974212
O	1.652836	-0.926512	-2.753863
N	-0.438764	-1.801134	-0.539501
C	-1.881192	-0.257033	0.711495
C	-1.231705	-0.623719	-0.498404
C	-2.655282	0.933615	0.729260
C	-1.387328	0.133609	-1.627746
C	-1.780982	-1.021128	1.897216
C	-2.778983	1.702351	-0.450605
C	-3.287945	1.327426	1.931304
C	1.534686	-0.548835	0.071111
C	-2.165156	1.306803	-1.604965
C	0.891726	-1.842046	-0.347371
C	-2.409719	-0.615686	3.043201
C	2.154865	0.343574	-0.808763
C	-3.166743	0.572671	3.064730
C	1.561697	-0.294958	1.436223
C	2.759953	1.493274	-0.302811
C	2.170927	0.848300	1.929723
C	2.763310	1.748269	1.057860
C	2.165028	0.053518	-2.261246
H	-0.906938	-0.169263	-2.547575
H	-1.204994	-1.936723	1.898144
H	-3.373084	2.607583	-0.425167
H	-3.872141	2.239418	1.937329
H	-2.268124	1.891263	-2.509080
H	-2.324735	-1.211058	3.942659
H	-3.653317	0.882337	3.980068
H	1.100587	-0.993365	2.122353
H	3.235918	2.199816	-0.967451
H	2.180903	1.033178	2.995505
H	3.234340	2.645357	1.435198
H	2.780340	0.733247	-3.914963
H	-0.898760	-2.682214	-0.732493

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	1.222147
O2	H34	0.970348
O2	C22	1.323789
O3	C22	1.210566
N4	H35	1.012494
N4	C14	1.344913
N4	C6	1.420123
C5	C9	1.414149
C5	C6	1.421319
C5	C7	1.420272
C6	C8	1.368641
C7	C11	1.414305
C7	C10	1.413626
C8	H23	1.081014
C8	C13	1.407807
C9	H24	1.081701
C9	C15	1.368567
C10	H25	1.083073
C10	C13	1.365939
C11	C17	1.367114
C11	H26	1.083075
C12	C16	1.398283
C12	C14	1.503635
C12	C18	1.388781
C13	H27	1.081490
C15	C17	1.409163
C15	H28	1.081996
C16	C19	1.394249
C16	C22	1.481196
C17	H29	1.081892
C18	H30	1.082206
C18	C20	1.386269
C19	C21	1.384362
C19	H31	1.080505
C20	C21	1.386004
C20	H32	1.081744
C21	H33	1.081212

Solvation input


CPCM Dielectric	-0.04943137Eh
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	-974.31000152	Eh
Nuclear Repulsion	1735.62553507	Eh
Electronic Energy	-2709.93553659	Eh
One Electron Energy	-4773.63119247	Eh
Two Electron Energy	2063.69565589	Eh
Potential Energy	-1944.52159570	Eh
Kinetic Energy	970.21159419	Eh
Virial Ratio	2.00422424
Dispersion correction	-0.018910615	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.63073	4.45310	-1.17763
y	6.74277	-4.02850	2.71427
z	6.78505	-6.10738	0.67767
μ [Debye]			7.71523

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-974.31000152	Eh
Final Single Point Energy	-974.32891213
CPCM Dielectric	-0.04943137	Eh
Nuclear Repulsion	1735.62553507	Eh
Dispersion correction	-0.018910615	Eh

Report data

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