desmedipham_CONF29_water

Title:	desmedipham_CONF29_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402870
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H16N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
desmedipham_CONF29_water
O	0.795995	1.643742	0.867757
O	-2.913162	-1.130391	-0.176580
O	0.935976	0.179519	-0.848940
O	-5.153787	-1.056020	-0.048903
N	-3.931816	0.828613	0.175078
N	2.548738	0.314572	0.771044
C	-2.786808	1.633493	0.143408
C	-0.456361	2.068138	0.459624
C	-1.524855	1.190408	0.528256
C	-2.953222	2.964448	-0.244574
C	-0.599845	3.384213	0.065234
C	-1.872349	3.827098	-0.269666
C	3.482958	-0.636819	0.342071
C	4.776529	-0.523353	0.851951
C	3.177393	-1.691064	-0.517129
C	1.393608	0.652379	0.161742
C	-4.067581	-0.511149	-0.022710
C	5.751421	-1.443045	0.505284
C	4.167376	-2.601214	-0.862209
C	5.455046	-2.487634	-0.360041
C	-2.915780	-2.551739	-0.382315
C	-1.482532	-3.014856	-0.316214
H	-1.364321	0.188924	0.894133
H	-3.934492	3.322309	-0.530150
H	0.253170	4.048158	0.030184
H	-2.019820	4.855095	-0.570942
H	-4.811156	1.325010	0.170767
H	2.821725	0.874166	1.566695
H	5.019809	0.291880	1.522784
H	2.182824	-1.820929	-0.913332
H	6.748183	-1.336651	0.912240
H	3.916739	-3.415254	-1.529575
H	6.216201	-3.204907	-0.635200
H	-3.357259	-2.775273	-1.354935
H	-3.516925	-3.039056	0.386253
H	-1.443280	-4.081787	-0.532737
H	-1.056344	-2.859137	0.674815
H	-0.856711	-2.500805	-1.046196

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	C8	1.383864
O1	C16	1.355876
O2	C17	1.319022
O2	C21	1.436163
O3	C16	1.206027
O4	C17	1.215489
N5	C17	1.361071
N5	C7	1.399956
N5	H27	1.009786
N6	H28	1.010311
N6	C16	1.348958
N6	C13	1.400689
C7	C9	1.391746
C7	C10	1.396304
C8	C11	1.381371
C8	C9	1.384485
C9	H23	1.078243
C10	H24	1.082825
C10	C12	1.383142
C11	H25	1.081520
C11	C12	1.388370
C12	H26	1.081338
C13	C14	1.395055
C13	C15	1.393925
C14	H29	1.083424
C14	C18	1.384350
C15	C19	1.388351
C15	H30	1.078429
C18	H31	1.081881
C18	C20	1.388449
C19	H32	1.082062
C19	C20	1.386783
C20	H33	1.081457
C21	C22	1.507663
C21	H34	1.091266
C21	H35	1.090665
C22	H37	1.089965
C22	H36	1.089387
C22	H38	1.090309

Solvation input


CPCM Dielectric	-0.04271936Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
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	-1029.90357913	Eh
Nuclear Repulsion	1710.89850358	Eh
Electronic Energy	-2740.80208272	Eh
One Electron Energy	-4800.86593950	Eh
Two Electron Energy	2060.06385678	Eh
Potential Energy	-2055.49928559	Eh
Kinetic Energy	1025.59570646	Eh
Virial Ratio	2.00420036
Dispersion correction	-0.015734929	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.46288	-2.87009	1.59278
y	-9.65723	10.47026	0.81303
z	-1.39498	2.45378	1.05880
μ [Debye]			5.28244

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1029.90357913	Eh
Final Single Point Energy	-1029.91931406
CPCM Dielectric	-0.04271936	Eh
Nuclear Repulsion	1710.89850358	Eh
Dispersion correction	-0.015734929	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License