mefenacet_CONF21_water

Title:	mefenacet_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367487
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_CONF21_water
S	1.610316	2.900441	0.745744
O	-0.756789	1.842582	1.123170
O	-2.105437	1.535537	-1.185299
N	-2.385260	-0.672312	-0.854849
N	0.821031	0.524839	0.056854
C	-2.190146	-1.832999	-0.057556
C	-2.065435	0.567187	-0.438514
C	-1.674758	0.759424	1.021064
C	2.753734	1.854769	-0.051387
C	2.136840	0.627516	-0.339517
C	-2.701671	-0.862125	-2.266245
C	-1.177490	-2.724528	-0.395624
C	-3.016218	-2.097349	1.027414
C	0.440176	1.609873	0.618266
C	4.075002	2.108746	-0.387200
C	2.864960	-0.369198	-0.981614
C	-0.983576	-3.869596	0.360456
C	-2.806859	-3.237989	1.791114
C	4.784221	1.103879	-1.026343
C	4.183904	-0.121762	-1.319270
C	-1.793992	-4.126274	1.459006
H	-2.553318	1.062630	1.591238
H	-1.254487	-0.130681	1.486236
H	-3.487713	-0.177389	-2.579476
H	-3.062955	-1.875657	-2.410553
H	-1.829158	-0.707751	-2.901663
H	-0.536364	-2.515879	-1.243092
H	-3.816251	-1.411838	1.277338
H	4.541732	3.058032	-0.160428
H	2.398353	-1.319183	-1.208033
H	-0.190629	-4.556889	0.096948
H	-3.445978	-3.436047	2.641299
H	5.816578	1.274726	-1.300274
H	4.758968	-0.890343	-1.818183
H	-1.636634	-5.016472	2.053334

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	1.742485
S1	C14	1.746724
O2	C14	1.319775
O2	C8	1.423490
O3	C7	1.223515
N4	C11	1.458830
N4	C7	1.346098
N4	C6	1.421598
N5	C10	1.378044
N5	C14	1.279661
C6	C12	1.390894
C6	C13	1.389041
C7	C8	1.523139
C8	H23	1.088715
C8	H22	1.090367
C9	C10	1.403470
C9	C15	1.386731
C10	C16	1.391361
C11	H24	1.088503
C11	H26	1.090351
C11	H25	1.085633
C12	C17	1.385800
C12	H27	1.082949
C13	H28	1.082793
C13	C18	1.388571
C15	C19	1.386093
C15	H29	1.081853
C16	C20	1.383781
C16	H30	1.082340
C17	H31	1.081930
C17	C21	1.389054
C18	C21	1.387532
C18	H32	1.081903
C19	H33	1.081660
C19	C20	1.395845
C20	H34	1.081818
C21	H35	1.081869

Solvation input


CPCM Dielectric	-0.03622027Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1276.38316164	Eh
Nuclear Repulsion	1742.80103919	Eh
Electronic Energy	-3019.18420083	Eh
One Electron Energy	-5207.16110067	Eh
Two Electron Energy	2187.97689984	Eh
Potential Energy	-2548.36135110	Eh
Kinetic Energy	1271.97818946	Eh
Virial Ratio	2.00346309
Dispersion correction	-0.016509898	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.72749	4.77083	0.04335
y	-15.68175	13.41099	-2.27075
z	-4.02213	4.77297	0.75084
μ [Debye]			6.08013

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1276.38316164	Eh
Final Single Point Energy	-1276.39967154
CPCM Dielectric	-0.03622027	Eh
Nuclear Repulsion	1742.80103919	Eh
Dispersion correction	-0.016509898	Eh

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