desmedipham_CONF5_water

Title:	desmedipham_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402865
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_CONF5_water
O	0.797281	0.343489	0.779795
O	-5.528882	-0.773594	-0.583247
O	2.086663	1.076799	-0.926402
O	-3.490731	-1.602923	-0.099483
N	-3.849811	0.634470	-0.427201
N	2.870783	-0.371092	0.667047
C	-2.600936	1.194884	-0.165082
C	-0.276784	1.128899	0.402308
C	-1.454858	0.455887	0.124949
C	-2.521240	2.588677	-0.199814
C	-0.183385	2.508820	0.389476
C	-1.326804	3.228708	0.074826
C	4.195374	-0.588747	0.268187
C	4.902860	0.259395	-0.581915
C	4.834857	-1.705977	0.806535
C	1.949290	0.413896	0.072723
C	-4.222955	-0.668049	-0.344206
C	6.228540	-0.024353	-0.882405
C	6.158835	-1.972470	0.502786
C	6.866353	-1.133589	-0.347795
C	-6.130505	-2.073906	-0.478001
C	-6.408153	-2.461302	0.955240
H	-1.463199	-0.621677	0.153810
H	-3.402894	3.173639	-0.430883
H	0.739686	3.017106	0.630779
H	-1.287723	4.309143	0.052310
H	-4.586771	1.294763	-0.629955
H	2.554148	-0.917767	1.455512
H	4.447102	1.141085	-1.003183
H	4.291940	-2.367907	1.470664
H	6.766982	0.643188	-1.542251
H	6.635735	-2.842679	0.933861
H	7.900342	-1.340515	-0.588112
H	-5.512071	-2.818041	-0.980919
H	-7.060672	-1.984901	-1.035800
H	-7.031422	-1.718761	1.453748
H	-5.495072	-2.595354	1.533950
H	-6.948348	-3.408365	0.966558

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	1.383106
O1	C16	1.353526
O2	C17	1.331813
O2	C21	1.436607
O3	C16	1.206881
O4	C17	1.212448
N5	C17	1.357454
N5	C7	1.393721
N5	H27	1.010053
N6	H28	1.010341
N6	C13	1.400359
N6	C16	1.348546
C7	C9	1.394177
C7	C10	1.396502
C8	C11	1.383138
C8	C9	1.384822
C9	H23	1.077983
C10	H24	1.082999
C10	C12	1.382658
C11	H25	1.081037
C11	C12	1.387318
C12	H26	1.081376
C13	C15	1.395335
C13	C14	1.393756
C14	C18	1.388609
C14	H29	1.078220
C15	H30	1.083502
C15	C19	1.384269
C18	H31	1.082094
C18	C20	1.386729
C19	C20	1.388449
C19	H32	1.081907
C20	H33	1.081528
C21	H35	1.088243
C21	H34	1.090470
C21	C22	1.510412
C22	H37	1.089308
C22	H36	1.090111
C22	H38	1.090352

Solvation input


CPCM Dielectric	-0.04134144Eh
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	-1029.90641169	Eh
Nuclear Repulsion	1636.17604556	Eh
Electronic Energy	-2666.08245724	Eh
One Electron Energy	-4651.88970020	Eh
Two Electron Energy	1985.80724296	Eh
Potential Energy	-2055.49258754	Eh
Kinetic Energy	1025.58617586	Eh
Virial Ratio	2.00421246
Dispersion correction	-0.014031374	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.90526	7.46862	-1.43664
y	-6.36957	6.42244	0.05287
z	2.29180	-1.28299	1.00881
μ [Debye]			4.46404

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1029.90641169	Eh
Final Single Point Energy	-1029.92044306
CPCM Dielectric	-0.04134144	Eh
Nuclear Repulsion	1636.17604556	Eh
Dispersion correction	-0.014031374	Eh

Report data

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