naptalam_CONF39_water

Title:	naptalam_CONF39_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357591
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_CONF39_water
O	-1.050752	1.549222	-0.724903
O	-2.649313	2.444843	2.717740
O	-0.754749	1.382929	2.189939
N	-0.069623	-0.500554	-0.632033
C	2.366899	-0.531134	-0.708289
C	1.123909	-0.187945	-1.311372
C	3.563286	-0.245209	-1.419603
C	1.090891	0.422041	-2.538388
C	2.464201	-1.142828	0.564830
C	3.494436	0.395037	-2.677823
C	4.807460	-0.596915	-0.845819
C	-2.239397	-0.198828	0.338543
C	2.284211	0.725770	-3.218621
C	-1.061880	0.378251	-0.380280
C	3.684133	-1.471805	1.090998
C	-2.764957	0.420879	1.476433
C	4.869187	-1.201069	0.378984
C	-2.907959	-1.278316	-0.223348
C	-3.960307	-0.035012	2.018610
C	-4.092567	-1.739326	0.334617
C	-4.621495	-1.114714	1.452102
C	-2.070658	1.532716	2.176523
H	-0.140725	-1.413384	-0.203937
H	0.143698	0.654518	-3.005288
H	1.572551	-1.350886	1.141501
H	4.413973	0.616880	-3.205047
H	5.713755	-0.375922	-1.396397
H	2.230472	1.211671	-4.183537
H	3.739510	-1.939020	2.065320
H	5.826111	-1.467276	0.808026
H	-2.520481	-1.749247	-1.117455
H	-4.366666	0.438175	2.902694
H	-4.604374	-2.579983	-0.113913
H	-5.545956	-1.467459	1.888542
H	-0.331622	2.135891	2.633327

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	1.220681
O2	C22	1.208194
O3	H35	0.970866
O3	C22	1.324474
N4	C6	1.408455
N4	H23	1.010733
N4	C14	1.349167
C5	C9	1.415793
C5	C6	1.423556
C5	C7	1.420937
C6	C8	1.370672
C7	C10	1.413426
C7	C11	1.414530
C8	C13	1.406763
C8	H24	1.081303
C9	C15	1.368690
C9	H25	1.082071
C10	C13	1.366196
C10	H26	1.082926
C11	H27	1.083210
C11	C17	1.367097
C12	C18	1.388521
C12	C14	1.495417
C12	C16	1.398229
C13	H28	1.081689
C15	H29	1.081970
C15	C17	1.408764
C16	C19	1.389480
C16	C22	1.486055
C17	H30	1.081964
C18	C20	1.388219
C18	H31	1.082286
C19	H32	1.081960
C19	C21	1.387032
C20	C21	1.385163
C20	H33	1.081587
C21	H34	1.081451

Solvation input


CPCM Dielectric	-0.05087908Eh
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	-974.31369386	Eh
Nuclear Repulsion	1652.37968258	Eh
Electronic Energy	-2626.69337644	Eh
One Electron Energy	-4606.70544297	Eh
Two Electron Energy	1980.01206653	Eh
Potential Energy	-1944.51143697	Eh
Kinetic Energy	970.19774311	Eh
Virial Ratio	2.00424238
Dispersion correction	-0.015571291	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.41802	-4.56180	0.85621
y	-6.80866	3.78247	-3.02619
z	-2.21959	2.25367	0.03408
μ [Debye]			7.99439

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-974.31369386	Eh
Final Single Point Energy	-974.32926515
CPCM Dielectric	-0.05087908	Eh
Nuclear Repulsion	1652.37968258	Eh
Dispersion correction	-0.015571291	Eh

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