naptalam_CONF21_water

Title:	naptalam_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357599
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_CONF21_water
O	-1.933289	2.836856	-0.575456
O	-0.245365	1.162885	1.972738
O	0.113579	-1.039645	2.108842
N	-0.163452	1.536000	-1.046531
C	1.864639	0.281656	-0.526023
C	0.561739	0.329069	-1.098961
C	2.579675	-0.944789	-0.577123
C	0.029582	-0.780324	-1.703611
C	2.470920	1.393556	0.104868
C	1.982106	-2.079689	-1.169747
C	3.878460	-1.010014	-0.020952
C	-2.189600	0.535852	-0.103211
C	0.734175	-1.996354	-1.719238
C	-1.413460	1.730294	-0.568981
C	3.728992	1.296718	0.634918
C	-1.775963	-0.311897	0.928026
C	4.444114	0.085021	0.569662
C	-3.376107	0.268236	-0.771850
C	-2.538960	-1.427125	1.254561
C	-4.136668	-0.843279	-0.438296
C	-3.716842	-1.692655	0.572346
C	-0.563672	0.025175	1.713915
H	0.336317	2.384950	-1.280128
H	-0.944054	-0.726857	-2.171639
H	1.945187	2.336216	0.173487
H	2.531765	-3.012449	-1.186873
H	4.417535	-1.948105	-0.070328
H	0.281479	-2.861233	-2.184881
H	4.177353	2.157911	1.112361
H	5.438511	0.025168	0.991620
H	-3.696194	0.915003	-1.578567
H	-2.230653	-2.083161	2.057023
H	-5.055026	-1.043420	-0.973631
H	-4.307077	-2.559311	0.837070
H	0.876750	-0.773328	2.646665

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	1.222597
O2	C22	1.209418
O3	H35	0.970880
O3	C22	1.322300
N4	C14	1.352155
N4	H23	1.012449
N4	C6	1.409019
C5	C9	1.414893
C5	C6	1.424098
C5	C7	1.420583
C6	C8	1.370965
C7	C11	1.414363
C7	C10	1.412901
C8	H24	1.081608
C8	C13	1.405498
C9	H25	1.081532
C9	C15	1.368604
C10	H26	1.082802
C10	C13	1.366095
C11	H27	1.083076
C11	C17	1.366708
C12	C16	1.397578
C12	C14	1.498675
C12	C18	1.387982
C13	H28	1.081560
C15	H29	1.081958
C15	C17	1.408498
C16	C22	1.483539
C16	C19	1.390152
C17	H30	1.081876
C18	H31	1.082384
C18	C20	1.387507
C19	C21	1.386842
C19	H32	1.081380
C20	C21	1.385312
C20	H33	1.081675
C21	H34	1.081457

Solvation input


CPCM Dielectric	-0.04845972Eh
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	-974.31020871	Eh
Nuclear Repulsion	1764.40139569	Eh
Electronic Energy	-2738.71160440	Eh
One Electron Energy	-4830.81065996	Eh
Two Electron Energy	2092.09905556	Eh
Potential Energy	-1944.52359641	Eh
Kinetic Energy	970.21338769	Eh
Virial Ratio	2.00422260
Dispersion correction	-0.020128956	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.53840	-2.54851	0.98990
y	-6.68708	3.77707	-2.91001
z	-1.67979	1.41694	-0.26285
μ [Debye]			7.84141

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-974.31020871	Eh
Final Single Point Energy	-974.33033767
CPCM Dielectric	-0.04845972	Eh
Nuclear Repulsion	1764.40139569	Eh
Dispersion correction	-0.020128956	Eh

Report data

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