mefenacet_CONF18_octanol

Title:	mefenacet_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367505
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_CONF18_octanol
S	1.571619	2.930140	-0.689823
O	-0.818108	1.884658	-0.911225
O	-1.848634	1.425844	1.529124
N	-2.269093	-0.738074	1.079212
N	0.854960	0.503271	-0.113180
C	-2.231231	-1.829231	0.168357
C	-1.943205	0.518789	0.719384
C	-1.726064	0.799442	-0.763383
C	2.787971	1.836372	-0.091516
C	2.202520	0.585357	0.159416
C	-2.444766	-1.023792	2.495230
C	-3.254089	-2.009936	-0.753066
C	-1.169002	-2.725610	0.217621
C	0.421341	1.625255	-0.549850
C	4.135293	2.074266	0.134069
C	2.991291	-0.451318	0.648879
C	-3.197923	-3.071191	-1.646779
C	-1.126072	-3.792500	-0.666653
C	4.904305	1.029997	0.622863
C	4.336166	-0.219311	0.877187
C	-2.136227	-3.963356	-1.604849
H	-1.370431	-0.062554	-1.326626
H	-2.662660	1.138135	-1.208219
H	-3.185823	-0.357821	2.936050
H	-1.510530	-0.918513	3.049552
H	-2.800767	-2.044012	2.607518
H	-4.087843	-1.319106	-0.775577
H	-0.374344	-2.582079	0.939265
H	4.578857	3.041587	-0.062403
H	2.549382	-1.419750	0.844857
H	-3.990744	-3.203090	-2.371498
H	-0.295065	-4.485003	-0.630042
H	5.958209	1.188843	0.809236
H	4.956940	-1.019181	1.259205
H	-2.095385	-4.791552	-2.300374

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	1.741784
S1	C14	1.745124
O2	C14	1.316858
O2	C8	1.422651
O3	C7	1.219578
N4	C11	1.455199
N4	C7	1.347362
N4	C6	1.421870
N5	C10	1.377303
N5	C14	1.279670
C6	C13	1.390774
C6	C12	1.388493
C7	C8	1.524636
C8	H22	1.089383
C8	H23	1.090781
C9	C10	1.403837
C9	C15	1.386636
C10	C16	1.391556
C11	H24	1.089498
C11	H25	1.091400
C11	H26	1.086367
C12	H27	1.083004
C12	C17	1.388575
C13	C18	1.386376
C13	H28	1.082983
C15	H29	1.082155
C15	C19	1.385928
C16	H30	1.082382
C16	C20	1.383705
C17	C21	1.387413
C17	H31	1.082211
C18	H32	1.082346
C18	C21	1.389178
C19	H33	1.081980
C19	C20	1.395791
C20	H34	1.082169
C21	H35	1.082281

Solvation input


CPCM Dielectric	-0.02939303Eh
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	-1276.38974694	Eh
Nuclear Repulsion	1741.80907470	Eh
Electronic Energy	-3018.19882164	Eh
One Electron Energy	-5205.05421363	Eh
Two Electron Energy	2186.85539199	Eh
Potential Energy	-2548.38235101	Eh
Kinetic Energy	1271.99260408	Eh
Virial Ratio	2.00345689
Dispersion correction	-0.016543106	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.78001	4.58589	-0.19412
y	-15.79215	13.72244	-2.06971
z	3.36494	-4.21383	-0.84889
μ [Debye]			5.70745

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1276.38974694	Eh
Final Single Point Energy	-1276.40629004
CPCM Dielectric	-0.02939303	Eh
Nuclear Repulsion	1741.8090747	Eh
Dispersion correction	-0.016543106	Eh

Report data

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