mefenacet_CONF35_water

Title:	mefenacet_CONF35_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367483
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_CONF35_water
S	1.674558	2.914652	0.978437
O	-0.735527	2.328984	0.165737
O	-1.143199	-0.086813	1.167449
N	-2.430081	-0.796037	-0.558680
N	1.012449	1.149926	-0.806636
C	-2.553909	-2.100350	-0.005950
C	-1.712116	0.130870	0.108441
C	-1.666146	1.512847	-0.524409
C	2.947648	2.001472	0.220328
C	2.386636	1.107280	-0.704908
C	-3.225754	-0.459660	-1.734048
C	-1.431217	-2.906341	0.146817
C	-3.806375	-2.578117	0.361427
C	0.539325	2.022762	0.000851
C	4.315108	2.069881	0.439945
C	3.222079	0.261724	-1.428252
C	-1.563957	-4.180551	0.679002
C	-3.934870	-3.858958	0.881008
C	5.130490	1.218853	-0.288998
C	4.587915	0.324423	-1.213561
C	-2.814024	-4.660417	1.048569
H	-1.427696	1.472095	-1.588244
H	-2.633971	2.006173	-0.416283
H	-2.605044	-0.040786	-2.525293
H	-4.026435	0.242543	-1.501087
H	-3.674686	-1.366782	-2.126377
H	-0.456254	-2.547118	-0.156884
H	-4.682179	-1.952247	0.240649
H	4.738076	2.759519	1.158215
H	2.799904	-0.433064	-2.142397
H	-0.685780	-4.801769	0.798239
H	-4.913920	-4.225084	1.161691
H	6.200807	1.249203	-0.135401
H	5.244633	-0.331440	-1.769435
H	-2.913704	-5.656235	1.459928

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	1.740513
S1	C14	1.743530
O2	C14	1.321441
O2	C8	1.417192
O3	C7	1.221700
N4	C7	1.348955
N4	C11	1.458676
N4	C6	1.421997
N5	C14	1.279736
N5	C10	1.378607
C6	C13	1.389927
C6	C12	1.390466
C7	C8	1.520682
C8	H22	1.090992
C8	H23	1.091672
C9	C15	1.386672
C9	C10	1.403701
C10	C16	1.391458
C11	H24	1.089406
C11	H25	1.090161
C11	H26	1.085510
C12	C17	1.387246
C12	H27	1.082510
C13	H28	1.083205
C13	C18	1.388175
C15	H29	1.081857
C15	C19	1.385805
C16	C20	1.384027
C16	H30	1.082111
C17	C21	1.389071
C17	H31	1.082277
C18	H32	1.082299
C18	C21	1.388059
C19	H33	1.081708
C19	C20	1.396141
C20	H34	1.081864
C21	H35	1.082038

Solvation input


CPCM Dielectric	-0.04208196Eh
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	-1276.38331519	Eh
Nuclear Repulsion	1701.83595451	Eh
Electronic Energy	-2978.21926970	Eh
One Electron Energy	-5125.86107844	Eh
Two Electron Energy	2147.64180874	Eh
Potential Energy	-2548.35536633	Eh
Kinetic Energy	1271.97205114	Eh
Virial Ratio	2.00346805
Dispersion correction	-0.014883066	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.54923	7.20405	-1.34519
y	-12.80093	12.54070	-0.26023
z	-7.17111	5.28629	-1.88482
μ [Debye]			5.92287

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1276.38331519	Eh
Final Single Point Energy	-1276.39819825
CPCM Dielectric	-0.04208196	Eh
Nuclear Repulsion	1701.83595451	Eh
Dispersion correction	-0.014883066	Eh

Report data

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