naptalam_CONF33_water

Title:	naptalam_CONF33_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357595
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_CONF33_water
O	-1.501077	1.442564	-1.246966
O	-0.920288	1.816974	1.646588
O	-2.604484	1.941923	3.099225
N	-0.078738	-0.240548	-0.637183
C	2.336443	-0.428914	-0.725696
C	1.126426	0.133011	-1.245630
C	3.568094	-0.065900	-1.337057
C	1.176994	0.997071	-2.313860
C	2.377590	-1.329978	0.367407
C	3.581273	0.842108	-2.419788
C	4.775543	-0.617440	-0.849192
C	-2.308158	-0.233459	0.218518
C	2.408951	1.355424	-2.890777
C	-1.251010	0.431413	-0.615473
C	3.563268	-1.849389	0.813239
C	-2.716614	0.272148	1.456743
C	4.778402	-1.494039	0.198848
C	-2.957865	-1.330684	-0.327581
C	-3.776708	-0.335330	2.125724
C	-4.011781	-1.929552	0.348391
C	-4.421847	-1.430396	1.574081
C	-1.983365	1.412036	2.058952
H	-0.050874	-1.054837	-0.043482
H	0.274187	1.403645	-2.738175
H	1.476878	-1.630059	0.886140
H	4.528695	1.115191	-2.867318
H	5.704208	-0.331010	-1.327862
H	2.409528	2.044129	-3.725410
H	3.564096	-2.536834	1.648753
H	5.708813	-1.911512	0.560391
H	-2.647543	-1.717644	-1.289688
H	-4.099913	0.034611	3.088659
H	-4.510737	-2.785174	-0.086110
H	-5.241999	-1.893594	2.105476
H	-2.078897	2.669983	3.467060

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	1.218090
O2	C22	1.210021
O3	C22	1.322398
O3	H35	0.970369
N4	H23	1.008129
N4	C14	1.351379
N4	C6	1.400776
C5	C9	1.417210
C5	C7	1.422148
C5	C6	1.431863
C6	C8	1.374872
C7	C10	1.413138
C7	C11	1.414264
C8	H24	1.077221
C8	C13	1.406758
C9	C15	1.369082
C9	H25	1.081857
C10	H26	1.082805
C10	C13	1.363695
C11	H27	1.083322
C11	C17	1.366317
C12	C14	1.501718
C12	C16	1.398455
C12	C18	1.387172
C13	H28	1.082094
C15	H29	1.081973
C15	C17	1.407232
C16	C22	1.483123
C16	C19	1.392970
C17	H30	1.081971
C18	C20	1.387919
C18	H31	1.082445
C19	C21	1.385527
C19	H32	1.081000
C20	C21	1.385506
C20	H33	1.081590
C21	H34	1.081472

Solvation input


CPCM Dielectric	-0.05004836Eh
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	-974.31305633	Eh
Nuclear Repulsion	1650.54224817	Eh
Electronic Energy	-2624.85530450	Eh
One Electron Energy	-4603.64501547	Eh
Two Electron Energy	1978.78971097	Eh
Potential Energy	-1944.50980305	Eh
Kinetic Energy	970.19674672	Eh
Virial Ratio	2.00424276
Dispersion correction	-0.015249364	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.69984	-5.04127	-0.34143
y	-6.35872	4.04402	-2.31469
z	-0.41874	1.93626	1.51752
μ [Debye]			7.08849

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-974.31305633	Eh
Final Single Point Energy	-974.32830569
CPCM Dielectric	-0.05004836	Eh
Nuclear Repulsion	1650.54224817	Eh
Dispersion correction	-0.015249364	Eh

Report data

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