mefenacet_CONF6_water

Title:	mefenacet_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367477
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_CONF6_water
S	1.514668	2.966679	-0.844512
O	-0.729000	1.634215	-0.981806
O	-1.533846	1.251748	1.526601
N	-2.300759	-0.835510	1.164612
N	1.115478	0.496821	-0.152857
C	-2.431952	-1.962155	0.301811
C	-1.766568	0.328969	0.758337
C	-1.530282	0.488308	-0.737668
C	2.864805	2.063621	-0.216705
C	2.444844	0.761514	0.096083
C	-2.625646	-1.013018	2.573006
C	-3.670142	-2.276930	-0.242773
C	-1.328816	-2.766515	0.040346
C	0.538622	1.536060	-0.626641
C	4.172202	2.480759	-0.017949
C	3.362209	-0.143241	0.621409
C	-3.799931	-3.389136	-1.062882
C	-1.461645	-3.871669	-0.787339
C	5.071090	1.565802	0.507155
C	4.668175	0.267487	0.823333
C	-2.696352	-4.184073	-1.340237
H	-1.087536	-0.393163	-1.199561
H	-2.484710	0.681680	-1.230177
H	-1.726885	-1.114397	3.182491
H	-3.217828	-1.916339	2.683517
H	-3.212084	-0.175905	2.946596
H	-4.528958	-1.654400	-0.027569
H	-0.367826	-2.523261	0.474962
H	4.486354	3.486775	-0.261657
H	3.049595	-1.149632	0.867157
H	-4.764740	-3.631440	-1.488186
H	-0.599146	-4.490030	-0.997751
H	6.096804	1.865390	0.674544
H	5.387266	-0.428587	1.234182
H	-2.798235	-5.046728	-1.985388

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	1.741415
S1	C14	1.745510
O2	C14	1.320092
O2	C8	1.419422
O3	C7	1.223074
N4	C7	1.344035
N4	C11	1.456240
N4	C6	1.425120
N5	C10	1.378132
N5	C14	1.279551
C6	C13	1.390060
C6	C12	1.388801
C7	C8	1.522909
C8	H23	1.091279
C8	H22	1.089202
C9	C10	1.403455
C9	C15	1.386649
C10	C16	1.391441
C11	H24	1.090652
C11	H26	1.088227
C11	H25	1.085763
C12	H27	1.082322
C12	C17	1.387958
C13	H28	1.082389
C13	C18	1.387109
C15	C19	1.385958
C15	H29	1.081736
C16	C20	1.383842
C16	H30	1.082101
C17	H31	1.081874
C17	C21	1.388070
C18	C21	1.388450
C18	H32	1.081919
C19	H33	1.081601
C19	C20	1.395683
C20	H34	1.081854
C21	H35	1.082023

Solvation input


CPCM Dielectric	-0.03567370Eh
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	-1276.38366674	Eh
Nuclear Repulsion	1717.76217778	Eh
Electronic Energy	-2994.14584452	Eh
One Electron Energy	-5157.16977415	Eh
Two Electron Energy	2163.02392963	Eh
Potential Energy	-2548.36705517	Eh
Kinetic Energy	1271.98338843	Eh
Virial Ratio	2.00345938
Dispersion correction	-0.015847878	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.01016	5.35792	-0.65224
y	-15.44674	13.25053	-2.19621
z	4.21323	-5.02929	-0.81606
μ [Debye]			6.18169

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1276.38366674	Eh
Final Single Point Energy	-1276.39951462
CPCM Dielectric	-0.0356737	Eh
Nuclear Repulsion	1717.76217778	Eh
Dispersion correction	-0.015847878	Eh

Report data

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