mefenacet_CONF2_octanol

Title:	mefenacet_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367504
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H14N2O2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
mefenacet_CONF2_octanol
S	1.637080	0.672292	1.522141
O	-0.867263	1.237136	1.052413
O	-2.758401	1.400722	-1.951660
N	-2.195652	-0.514634	-0.922991
N	0.553655	1.217363	-0.773837
C	-1.832062	-1.246386	0.237308
C	-2.312592	0.827916	-0.969317
C	-1.936844	1.687643	0.231539
C	2.654518	0.647637	0.110150
C	1.886415	0.967797	-1.021293
C	-2.495129	-1.256049	-2.141593
C	-0.664177	-2.001317	0.231798
C	-2.649904	-1.240705	1.360381
C	0.305154	1.089827	0.473881
C	4.008602	0.363080	0.020514
C	2.495162	1.002569	-2.272158
C	-0.310524	-2.735203	1.353783
C	-2.281847	-1.962773	2.486795
C	4.597082	0.402862	-1.233564
C	3.846655	0.719918	-2.366932
C	-1.113004	-2.711604	2.486553
H	-1.713256	2.684246	-0.153340
H	-2.795879	1.769575	0.898156
H	-1.858102	-0.937586	-2.966615
H	-3.537390	-1.129238	-2.436039
H	-2.322067	-2.313087	-1.963124
H	-0.030540	-2.010611	-0.646669
H	-3.572758	-0.673667	1.355493
H	4.592426	0.114898	0.897243
H	1.911194	1.247155	-3.150014
H	0.601644	-3.317610	1.345276
H	-2.917585	-1.947780	3.362642
H	5.652024	0.183450	-1.331851
H	4.328756	0.742326	-3.335484
H	-0.830082	-3.277967	3.364336

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C9	1.740548
S1	C14	1.745626
O2	C8	1.421546
O2	C14	1.315660
O3	C7	1.221413
N4	C7	1.348429
N4	C6	1.419138
N4	C11	1.457523
N5	C10	1.378320
N5	C14	1.278600
C6	C13	1.389313
C6	C12	1.390650
C7	C8	1.523933
C8	H23	1.090428
C8	H22	1.091486
C9	C10	1.404510
C9	C15	1.386561
C10	C16	1.391562
C11	H24	1.089901
C11	H26	1.085878
C11	H25	1.090453
C12	C17	1.386546
C12	H27	1.083184
C13	C18	1.387680
C13	H28	1.083151
C15	C19	1.385858
C15	H29	1.082173
C16	C20	1.383982
C16	H30	1.082346
C17	H31	1.082276
C17	C21	1.388416
C18	C21	1.388143
C18	H32	1.082356
C19	H33	1.081991
C19	C20	1.395775
C20	H34	1.082135
C21	H35	1.082273

Solvation input


CPCM Dielectric	-0.02825964Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1276.38698247	Eh
Nuclear Repulsion	1812.53077538	Eh
Electronic Energy	-3088.91775785	Eh
One Electron Energy	-5346.06568965	Eh
Two Electron Energy	2257.14793180	Eh
Potential Energy	-2548.37855689	Eh
Kinetic Energy	1271.99157442	Eh
Virial Ratio	2.00345553
Dispersion correction	-0.019157747	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.30167	3.98642	0.68475
y	-8.26200	6.78966	-1.47234
z	-4.25440	5.56757	1.31317
μ [Debye]			5.30809

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1276.38698247	Eh
Final Single Point Energy	-1276.40614022
CPCM Dielectric	-0.02825964	Eh
Nuclear Repulsion	1812.53077538	Eh
Dispersion correction	-0.019157747	Eh

Report data

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