mefenacet_CONF16_octanol

Title:	mefenacet_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367507
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_CONF16_octanol
S	1.629827	2.884084	0.756227
O	-0.728217	1.808620	1.140673
O	-1.958408	1.504185	-1.232713
N	-2.324708	-0.689111	-0.894220
N	0.849501	0.507342	0.064559
C	-2.222587	-1.835795	-0.059790
C	-1.982177	0.545728	-0.479222
C	-1.647537	0.731955	0.996862
C	2.771020	1.850745	-0.059637
C	2.158405	0.620693	-0.347517
C	-2.600872	-0.886665	-2.309600
C	-1.160543	-2.716690	-0.234396
C	-3.184931	-2.086392	0.909716
C	0.466720	1.587673	0.633063
C	4.085238	2.115291	-0.414300
C	2.883171	-0.365694	-1.009395
C	-1.058165	-3.840932	0.570303
C	-3.069446	-3.206215	1.722780
C	4.790608	1.121008	-1.073714
C	4.194230	-0.106236	-1.367357
C	-2.008184	-4.084155	1.554348
H	-2.544466	1.038748	1.536539
H	-1.249277	-0.163051	1.473679
H	-3.366591	-0.193384	-2.655928
H	-2.969904	-1.897411	-2.458979
H	-1.706956	-0.748600	-2.920275
H	-0.413310	-2.517441	-0.992431
H	-4.017779	-1.404876	1.030886
H	4.550981	3.065779	-0.189022
H	2.418549	-1.316411	-1.237224
H	-0.228400	-4.522527	0.434919
H	-3.815107	-3.394803	2.484088
H	5.817000	1.302109	-1.364247
H	4.765448	-0.866298	-1.884158
H	-1.921355	-4.958339	2.186430

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	1.742339
S1	C14	1.746044
O2	C14	1.316951
O2	C8	1.423038
O3	C7	1.219407
N4	C11	1.455539
N4	C7	1.346989
N4	C6	1.421825
N5	C10	1.376911
N5	C14	1.279388
C6	C12	1.390827
C6	C13	1.388829
C7	C8	1.524955
C8	H23	1.089496
C8	H22	1.090805
C9	C10	1.403994
C9	C15	1.386701
C10	C16	1.391520
C11	H24	1.089453
C11	H26	1.091362
C11	H25	1.086327
C12	H27	1.082901
C12	C17	1.386341
C13	H28	1.082951
C13	C18	1.388673
C15	C19	1.385991
C15	H29	1.082171
C16	C20	1.383593
C16	H30	1.082424
C17	H31	1.082317
C17	C21	1.389258
C18	C21	1.387597
C18	H32	1.082204
C19	H33	1.081983
C19	C20	1.395715
C20	H34	1.082159
C21	H35	1.082250

Solvation input


CPCM Dielectric	-0.02933958Eh
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	-1276.38955915	Eh
Nuclear Repulsion	1743.36355950	Eh
Electronic Energy	-3019.75311865	Eh
One Electron Energy	-5208.17008667	Eh
Two Electron Energy	2188.41696802	Eh
Potential Energy	-2548.37993531	Eh
Kinetic Energy	1271.99037616	Eh
Virial Ratio	2.00345850
Dispersion correction	-0.016613611	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.05489	4.93690	-0.11798
y	-15.56189	13.43651	-2.12538
z	-4.07868	4.78863	0.70995
μ [Debye]			5.70360

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1276.38955915	Eh
Final Single Point Energy	-1276.40617276
CPCM Dielectric	-0.02933958	Eh
Nuclear Repulsion	1743.3635595	Eh
Dispersion correction	-0.016613611	Eh

Report data

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