mefenacet_CONF60_water

Title:	mefenacet_CONF60_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367476
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_CONF60_water
S	1.887096	2.697202	1.060824
O	-0.586342	2.252074	0.370710
O	-0.934300	-0.229271	1.170719
N	-2.532883	-0.724644	-0.363304
N	1.057992	1.224764	-0.911464
C	-2.704009	-2.044467	0.136425
C	-1.648679	0.102059	0.238196
C	-1.597781	1.523290	-0.301550
C	3.081753	1.919363	0.062667
C	2.435879	1.177600	-0.939033
C	-3.484113	-0.233232	-1.354608
C	-3.965488	-2.468857	0.538331
C	-1.628091	-2.924413	0.199047
C	0.662756	1.962586	0.056157
C	4.463571	1.968971	0.165940
C	3.201326	0.471027	-1.861718
C	-4.149827	-3.765790	0.997020
C	-1.816466	-4.213798	0.673332
C	5.208143	1.256898	-0.760771
C	4.581203	0.518331	-1.765583
C	-3.075770	-4.640339	1.073459
H	-1.443812	1.547573	-1.381590
H	-2.532126	2.043479	-0.083904
H	-3.995243	-1.079556	-1.802736
H	-2.973883	0.291730	-2.160302
H	-4.232577	0.428556	-0.918420
H	-4.807940	-1.790211	0.492601
H	-0.647664	-2.614687	-0.136187
H	4.950474	2.541889	0.943665
H	2.717258	-0.102611	-2.641030
H	-5.137137	-4.087865	1.300479
H	-0.973579	-4.890654	0.720336
H	6.288028	1.277197	-0.702897
H	5.183088	-0.026946	-2.480329
H	-3.219086	-5.649695	1.435598

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	1.745859
S1	C9	1.740275
O2	C14	1.320224
O2	C8	1.416357
O3	C7	1.220539
N4	C7	1.351687
N4	C11	1.459112
N4	C6	1.421600
N5	C14	1.279407
N5	C10	1.378970
C6	C12	1.390311
C6	C13	1.391340
C7	C8	1.521123
C8	H22	1.091230
C8	H23	1.091314
C9	C15	1.386560
C9	C10	1.403841
C10	C16	1.391583
C11	H25	1.088606
C11	H26	1.090148
C11	H24	1.085512
C12	H27	1.082764
C12	C17	1.387952
C13	C18	1.386703
C13	H28	1.081457
C15	H29	1.081742
C15	C19	1.385723
C16	C20	1.384030
C16	H30	1.081993
C17	H31	1.081943
C17	C21	1.387183
C18	C21	1.388483
C18	H32	1.082036
C19	H33	1.081625
C19	C20	1.395773
C20	H34	1.081875
C21	H35	1.081889

Solvation input


CPCM Dielectric	-0.04133765Eh
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	-1276.38351945	Eh
Nuclear Repulsion	1693.38013871	Eh
Electronic Energy	-2969.76365816	Eh
One Electron Energy	-5108.87667041	Eh
Two Electron Energy	2139.11301225	Eh
Potential Energy	-2548.35808735	Eh
Kinetic Energy	1271.97456790	Eh
Virial Ratio	2.00346623
Dispersion correction	-0.014608396	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.21249	8.55225	-1.66024
y	-11.44539	11.45916	0.01377
z	-6.93591	5.31464	-1.62128
μ [Debye]			5.89847

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1276.38351945	Eh
Final Single Point Energy	-1276.39812784
CPCM Dielectric	-0.04133765	Eh
Nuclear Repulsion	1693.38013871	Eh
Dispersion correction	-0.014608396	Eh

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