mefenacet_CONF13_octanol

Title:	mefenacet_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367509
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_CONF13_octanol
S	1.571520	2.939075	-0.690917
O	-0.811410	1.875550	-0.898434
O	-1.768951	1.398384	1.568179
N	-2.219203	-0.758319	1.108326
N	0.880292	0.501561	-0.125839
C	-2.246386	-1.835565	0.181265
C	-1.892301	0.499447	0.753355
C	-1.713476	0.788787	-0.733177
C	2.801132	1.852037	-0.107433
C	2.228608	0.594023	0.138962
C	-2.362254	-1.061665	2.524544
C	-3.319011	-1.984374	-0.687894
C	-1.203084	-2.754855	0.167676
C	0.433521	1.622017	-0.552049
C	4.146844	2.101773	0.113975
C	3.029279	-0.437875	0.618627
C	-3.334719	-3.039408	-1.590028
C	-1.231650	-3.815378	-0.724789
C	4.927860	1.062378	0.594019
C	4.372908	-0.193960	0.842681
C	-2.293920	-3.956528	-1.608529
H	-1.371420	-0.070765	-1.308721
H	-2.661296	1.127782	-1.153047
H	-2.740535	-2.074398	2.630526
H	-3.072361	-0.384025	2.995738
H	-1.410359	-0.988507	3.051259
H	-4.136560	-1.274498	-0.661039
H	-0.368205	-2.632956	0.846907
H	4.579108	3.075108	-0.077902
H	2.596769	-1.411507	0.811009
H	-4.167104	-3.147714	-2.273105
H	-0.417125	-4.528022	-0.736349
H	5.980778	1.230546	0.777687
H	5.003076	-0.989706	1.217665
H	-2.310083	-4.781247	-2.309184

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	1.741853
S1	C14	1.746129
O2	C14	1.316858
O2	C8	1.422001
O3	C7	1.219525
N4	C11	1.455389
N4	C7	1.347162
N4	C6	1.421492
N5	C10	1.377180
N5	C14	1.279328
C6	C12	1.388563
C6	C13	1.390596
C7	C8	1.524950
C8	H22	1.089533
C8	H23	1.090675
C9	C10	1.403956
C9	C15	1.386481
C10	C16	1.391390
C11	H25	1.088794
C11	H26	1.090360
C11	H24	1.086258
C12	H27	1.083066
C12	C17	1.388232
C13	C18	1.386369
C13	H28	1.083161
C15	H29	1.082151
C15	C19	1.385919
C16	H30	1.082606
C16	C20	1.383847
C17	H31	1.082215
C17	C21	1.387341
C18	H32	1.082334
C18	C21	1.389006
C19	H33	1.081966
C19	C20	1.395776
C20	H34	1.082098
C21	H35	1.082285

Solvation input


CPCM Dielectric	-0.02939139Eh
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	-1276.38974237	Eh
Nuclear Repulsion	1739.79841523	Eh
Electronic Energy	-3016.18815760	Eh
One Electron Energy	-5201.04595482	Eh
Two Electron Energy	2184.85779722	Eh
Potential Energy	-2548.38696871	Eh
Kinetic Energy	1271.99722633	Eh
Virial Ratio	2.00345324
Dispersion correction	-0.016475124	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.92354	4.65745	-0.26609
y	-15.81099	13.74445	-2.06654
z	3.37576	-4.22563	-0.84987
μ [Debye]			5.71970

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1276.38974237	Eh
Final Single Point Energy	-1276.40621749
CPCM Dielectric	-0.02939139	Eh
Nuclear Repulsion	1739.79841523	Eh
Dispersion correction	-0.016475124	Eh

Report data

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