mefenacet_CONF65_octanol

Title:	mefenacet_CONF65_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367493
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_CONF65_octanol
S	1.846417	2.775055	1.027709
O	-0.599491	2.268625	0.287167
O	-0.959758	-0.203101	1.131160
N	-2.595076	-0.697978	-0.362242
N	1.088203	1.181963	-0.878251
C	-2.725426	-2.032661	0.104946
C	-1.675100	0.119846	0.201934
C	-1.589284	1.520149	-0.391697
C	3.075692	1.946005	0.116381
C	2.465267	1.139544	-0.858109
C	-3.320610	-0.320044	-1.567810
C	-3.040793	-2.290675	1.435046
C	-2.570277	-3.089745	-0.784926
C	0.658135	1.971977	0.029414
C	4.452878	2.005752	0.263478
C	3.262822	0.376114	-1.705468
C	-3.186122	-3.599807	1.868618
C	-2.732251	-4.396892	-0.347508
C	5.229479	1.234103	-0.586157
C	4.638404	0.429598	-1.561437
C	-3.033944	-4.657007	0.981262
H	-1.395409	1.496904	-1.466882
H	-2.523817	2.059948	-0.228274
H	-3.748229	0.677475	-1.474803
H	-4.152341	-1.004472	-1.708619
H	-2.693037	-0.353000	-2.459765
H	-3.188873	-1.474739	2.129575
H	-2.320784	-2.896400	-1.820947
H	4.912759	2.629608	1.018644
H	2.804304	-0.250611	-2.459387
H	-3.431047	-3.792395	2.905259
H	-2.612098	-5.212519	-1.048938
H	6.307019	1.260080	-0.491365
H	5.265520	-0.162822	-2.214980
H	-3.154873	-5.676703	1.323165

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	C14	1.747438
S1	C9	1.740391
O2	C14	1.317596
O2	C8	1.414483
O3	C7	1.216335
N4	C7	1.354063
N4	C6	1.420083
N4	C11	1.456924
N5	C10	1.377864
N5	C14	1.277864
C6	C12	1.391112
C6	C13	1.390457
C7	C8	1.523355
C8	H22	1.092772
C8	H23	1.091532
C9	C15	1.386308
C9	C10	1.404503
C10	C16	1.391739
C11	H26	1.091108
C11	H24	1.089290
C11	H25	1.086299
C12	H27	1.081688
C12	C17	1.386698
C13	H28	1.083037
C13	C18	1.387877
C15	H29	1.082110
C15	C19	1.385796
C16	C20	1.384136
C16	H30	1.082320
C17	C21	1.388607
C17	H31	1.082452
C18	C21	1.387194
C18	H32	1.082445
C19	H33	1.082013
C19	C20	1.395625
C20	H34	1.082291
C21	H35	1.082267

Solvation input


CPCM Dielectric	-0.03383966Eh
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	-1276.38894893	Eh
Nuclear Repulsion	1691.75016966	Eh
Electronic Energy	-2968.13911859	Eh
One Electron Energy	-5105.47027633	Eh
Two Electron Energy	2137.33115773	Eh
Potential Energy	-2548.37005945	Eh
Kinetic Energy	1271.98111051	Eh
Virial Ratio	2.00346533
Dispersion correction	-0.014513951	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.49155	7.98788	-1.50367
y	-11.96875	11.92022	-0.04853
z	-7.36640	5.79828	-1.56812
μ [Debye]			5.52359

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1276.38894893	Eh
Final Single Point Energy	-1276.40346289
CPCM Dielectric	-0.03383966	Eh
Nuclear Repulsion	1691.75016966	Eh
Dispersion correction	-0.014513951	Eh

Report data

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