naptalam_CONF34_water

Title:	naptalam_CONF34_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357594
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_CONF34_water
O	-1.313194	-1.713490	-0.804654
O	-0.652178	-1.244036	2.035813
O	-2.351589	-1.334307	3.476515
N	-0.141784	0.244450	-0.791566
C	2.289703	0.296509	-0.790506
C	1.071749	-0.186400	-1.354724
C	3.516264	-0.109912	-1.382468
C	1.096655	-1.037402	-2.430353
C	2.337061	1.158415	0.332124
C	3.505396	-1.001556	-2.478864
C	4.734144	0.377494	-0.853964
C	-2.311582	0.194644	0.198189
C	2.320750	-1.456517	-2.982931
C	-1.203297	-0.538809	-0.498750
C	3.532998	1.612798	0.818673
C	-2.643559	-0.050457	1.534836
C	4.746062	1.225043	0.218132
C	-3.073365	1.080403	-0.549886
C	-3.739837	0.597731	2.097571
C	-4.160941	1.726340	0.022154
C	-4.495112	1.482949	1.344465
C	-1.777241	-0.933087	2.353398
H	-0.169036	1.185116	-0.424293
H	0.175561	-1.375299	-2.881969
H	1.428085	1.463275	0.833450
H	4.447654	-1.312614	-2.912347
H	5.662096	0.064737	-1.316909
H	2.309552	-2.134482	-3.825872
H	3.546154	2.270855	1.677382
H	5.683769	1.593176	0.612580
H	-2.822886	1.265089	-1.586672
H	-4.002356	0.430704	3.132881
H	-4.744590	2.418977	-0.569233
H	-5.339523	1.986221	1.795065
H	-1.735137	-1.879687	3.989867

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	1.218823
O2	C22	1.209676
O3	C22	1.323724
O3	H35	0.970043
N4	C6	1.405504
N4	C14	1.351313
N4	H23	1.010190
C5	C9	1.416130
C5	C7	1.421284
C5	C6	1.426518
C6	C8	1.371788
C7	C10	1.413234
C7	C11	1.414253
C8	C13	1.406914
C8	H24	1.080067
C9	C15	1.368744
C9	H25	1.081899
C10	C13	1.365452
C10	H26	1.082827
C11	H27	1.083157
C11	C17	1.366701
C12	C16	1.398895
C12	C14	1.500657
C12	C18	1.387263
C13	H28	1.081809
C15	H29	1.081940
C15	C17	1.408023
C16	C22	1.483100
C16	C19	1.392352
C17	H30	1.081853
C18	C20	1.388267
C18	H31	1.082485
C19	H32	1.081056
C19	C21	1.386081
C20	C21	1.385430
C20	H33	1.081726
C21	H34	1.081366

Solvation input


CPCM Dielectric	-0.05225276Eh
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	-974.31397487	Eh
Nuclear Repulsion	1656.62310916	Eh
Electronic Energy	-2630.93708403	Eh
One Electron Energy	-4616.05821002	Eh
Two Electron Energy	1985.12112600	Eh
Potential Energy	-1944.51011415	Eh
Kinetic Energy	970.19613928	Eh
Virial Ratio	2.00424433
Dispersion correction	-0.015596340	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.99789	-4.53067	-0.53278
y	5.79293	-3.26711	2.52582
z	-1.73403	2.55940	0.82537
μ [Debye]			6.88862

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-974.31397487	Eh
Final Single Point Energy	-974.32957121
CPCM Dielectric	-0.05225276	Eh
Nuclear Repulsion	1656.62310916	Eh
Dispersion correction	-0.015596340	Eh

Report data

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