desmedipham_CONF16_octanol

Title:	desmedipham_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402888
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_CONF16_octanol
O	1.018693	1.700106	-0.552632
O	-4.790216	-1.353477	0.330833
O	1.400350	0.279768	1.160969
O	-2.688139	-1.447587	-0.472216
N	-3.574591	0.473175	0.400992
N	2.886580	0.545626	-0.562679
C	-2.515790	1.374429	0.315531
C	-0.247649	2.009868	-0.101022
C	-1.227036	1.028631	-0.083611
C	-2.789359	2.699025	0.670930
C	-0.499545	3.321066	0.252415
C	-1.792487	3.654534	0.633414
C	3.902845	-0.367017	-0.262990
C	3.835786	-1.315677	0.756701
C	5.038819	-0.318988	-1.074165
C	1.745718	0.779814	0.120933
C	-3.600211	-0.835953	0.036197
C	4.894908	-2.194452	0.943492
C	6.084726	-1.202730	-0.876125
C	6.021114	-2.150299	0.136816
C	-5.037727	-2.719689	-0.032837
C	-5.423770	-2.862139	-1.486401
H	-0.984423	0.021842	-0.383380
H	-3.790785	2.979440	0.974578
H	0.286877	4.063287	0.223137
H	-2.024833	4.674752	0.908105
H	-4.430657	0.845064	0.786096
H	3.024304	1.090844	-1.401631
H	2.975047	-1.386980	1.401626
H	5.101323	0.415685	-1.868762
H	4.826553	-2.928313	1.736315
H	6.952685	-1.147066	-1.520146
H	6.836863	-2.843581	0.292797
H	-5.859171	-3.026132	0.612956
H	-4.174024	-3.339233	0.212424
H	-6.296885	-2.254920	-1.727397
H	-5.679020	-3.903731	-1.685748
H	-4.611314	-2.587102	-2.158460

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	1.379683
O1	C16	1.352476
O2	C17	1.330697
O2	C21	1.435288
O3	C16	1.204575
O4	C17	1.210147
N5	C17	1.359245
N5	C7	1.393062
N5	H27	1.009681
N6	H28	1.009986
N6	C16	1.350458
N6	C13	1.398401
C7	C9	1.392759
C7	C10	1.398465
C8	C11	1.381162
C8	C9	1.386480
C9	H23	1.078122
C10	C12	1.381361
C10	H24	1.083369
C11	H25	1.081762
C11	C12	1.388546
C12	H26	1.081797
C13	C15	1.396692
C13	C14	1.394354
C14	H29	1.077907
C14	C18	1.388840
C15	H30	1.083991
C15	C19	1.383525
C18	H31	1.082494
C18	C20	1.386007
C19	H32	1.082227
C19	C20	1.388518
C20	H33	1.081858
C21	H34	1.088911
C21	H35	1.090858
C21	C22	1.510685
C22	H38	1.089676
C22	H36	1.090470
C22	H37	1.090782

Solvation input


CPCM Dielectric	-0.03468202Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1029.91239964	Eh
Nuclear Repulsion	1659.70595719	Eh
Electronic Energy	-2689.61835683	Eh
One Electron Energy	-4699.08612709	Eh
Two Electron Energy	2009.46777026	Eh
Potential Energy	-2055.51411337	Eh
Kinetic Energy	1025.60171373	Eh
Virial Ratio	2.00420308
Dispersion correction	-0.014143416	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.55567	6.50214	-1.05353
y	-8.88397	9.65482	0.77085
z	-3.41780	2.69448	-0.72332
μ [Debye]			3.79343

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1029.91239964	Eh
Final Single Point Energy	-1029.92654306
CPCM Dielectric	-0.03468202	Eh
Nuclear Repulsion	1659.70595719	Eh
Dispersion correction	-0.014143416	Eh

Report data

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