mefenacet_CONF17_octanol

Title:	mefenacet_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367506
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_CONF17_octanol
S	1.753057	2.831003	0.803282
O	-0.537307	1.661264	1.277526
O	-1.944502	1.552576	-1.000874
N	-2.454927	-0.636323	-0.740325
N	0.969251	0.505939	-0.045807
C	-2.340592	-1.835559	0.018917
C	-1.957802	0.542955	-0.317742
C	-1.452652	0.587292	1.120570
C	2.846886	1.909399	-0.190353
C	2.239624	0.693550	-0.543983
C	-3.015591	-0.773094	-2.074231
C	-3.350547	-2.200427	0.899353
C	-1.232392	-2.656420	-0.155848
C	0.611732	1.517452	0.650713
C	4.124354	2.242601	-0.613660
C	2.934453	-0.207372	-1.345339
C	-3.245598	-3.384882	1.615579
C	-1.133111	-3.839753	0.560717
C	4.800335	1.332118	-1.410315
C	4.209510	0.120294	-1.771558
C	-2.138347	-4.204815	1.446608
H	-2.288164	0.811665	1.785741
H	-0.996945	-0.345667	1.451113
H	-3.906983	-1.397238	-2.032173
H	-2.299860	-1.235510	-2.756871
H	-3.294949	0.199401	-2.469628
H	-4.212038	-1.556364	1.025073
H	-0.447427	-2.360841	-0.840876
H	4.584650	3.181355	-0.334059
H	2.474580	-1.146719	-1.624655
H	-4.030405	-3.666704	2.305484
H	-0.267872	-4.476452	0.428968
H	5.798561	1.566754	-1.755516
H	4.757290	-0.573883	-2.395343
H	-2.058533	-5.128673	2.004805

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	1.741587
S1	C14	1.746802
O2	C14	1.316764
O2	C8	1.419827
O3	C7	1.219090
N4	C7	1.347741
N4	C11	1.453395
N4	C6	1.423969
N5	C10	1.377398
N5	C14	1.279108
C6	C13	1.390131
C6	C12	1.388634
C7	C8	1.525085
C8	H22	1.091273
C8	H23	1.089651
C9	C10	1.404318
C9	C15	1.386412
C10	C16	1.391625
C11	H24	1.088992
C11	H25	1.091832
C11	H26	1.086336
C12	H27	1.082954
C12	C17	1.388138
C13	C18	1.386939
C13	H28	1.082959
C15	C19	1.385853
C15	H29	1.082270
C16	C20	1.383762
C16	H30	1.082531
C17	C21	1.388109
C17	H31	1.082273
C18	H32	1.082304
C18	C21	1.388731
C19	H33	1.081976
C19	C20	1.395739
C20	H34	1.082152
C21	H35	1.082344

Solvation input


CPCM Dielectric	-0.02884445Eh
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	-1276.38977143	Eh
Nuclear Repulsion	1731.71658995	Eh
Electronic Energy	-3008.10636137	Eh
One Electron Energy	-5184.88037528	Eh
Two Electron Energy	2176.77401391	Eh
Potential Energy	-2548.37774296	Eh
Kinetic Energy	1271.98797154	Eh
Virial Ratio	2.00346057
Dispersion correction	-0.016253822	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.44193	6.15705	-0.28488
y	-15.25959	13.07856	-2.18103
z	-4.40577	5.05199	0.64623
μ [Debye]			5.82714

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1276.38977143	Eh
Final Single Point Energy	-1276.40602525
CPCM Dielectric	-0.02884445	Eh
Nuclear Repulsion	1731.71658995	Eh
Dispersion correction	-0.016253822	Eh

Report data

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