mefenacet_CONF64_water

Title:	mefenacet_CONF64_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367475
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_CONF64_water
S	1.831876	2.824359	0.989100
O	-0.644893	2.308596	0.362043
O	-1.076673	-0.129078	1.289141
N	-2.571269	-0.690112	-0.321560
N	0.992792	1.140451	-0.801073
C	-2.639200	-2.040477	0.119406
C	-1.733540	0.164231	0.302393
C	-1.656229	1.562871	-0.291413
C	3.021137	1.932824	0.083655
C	2.370323	1.082952	-0.824299
C	-3.234976	-0.347272	-1.574305
C	-3.111286	-2.347940	1.390108
C	-2.252675	-3.060249	-0.742341
C	0.602877	1.984509	0.077919
C	4.403326	1.987175	0.179120
C	3.130759	0.267433	-1.656910
C	-3.181818	-3.671702	1.798300
C	-2.337206	-4.383397	-0.332535
C	5.143036	1.166974	-0.657858
C	4.510961	0.316746	-1.566577
C	-2.795515	-4.692717	0.940117
H	-1.488249	1.544118	-1.369519
H	-2.588579	2.098759	-0.105459
H	-3.714609	0.627854	-1.509420
H	-4.019974	-1.073027	-1.764535
H	-2.548382	-0.350371	-2.421486
H	-3.435323	-1.559410	2.056344
H	-1.885346	-2.824269	-1.733313
H	4.894256	2.645663	0.883210
H	2.642102	-0.392661	-2.361424
H	-3.549025	-3.904511	2.789130
H	-2.035842	-5.171956	-1.009291
H	6.223101	1.188644	-0.603890
H	5.109088	-0.314409	-2.210289
H	-2.856699	-5.724270	1.260583

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	1.745290
S1	C9	1.740404
O2	C14	1.320109
O2	C8	1.416302
O3	C7	1.221137
N4	C7	1.349448
N4	C6	1.422164
N4	C11	1.458567
N5	C10	1.378926
N5	C14	1.279490
C6	C12	1.389994
C6	C13	1.389944
C7	C8	1.521439
C8	H22	1.091275
C8	H23	1.091344
C9	C15	1.386548
C9	C10	1.403646
C10	C16	1.391609
C11	H26	1.090475
C11	H24	1.088636
C11	H25	1.085877
C12	H27	1.081966
C12	C17	1.387062
C13	C18	1.387735
C13	H28	1.082886
C15	H29	1.081832
C15	C19	1.385797
C16	C20	1.384034
C16	H30	1.082058
C17	C21	1.388589
C17	H31	1.082028
C18	C21	1.387577
C18	H32	1.081963
C19	H33	1.081630
C19	C20	1.395771
C20	H34	1.081886
C21	H35	1.081917

Solvation input


CPCM Dielectric	-0.04219081Eh
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	-1276.38360714	Eh
Nuclear Repulsion	1697.67145347	Eh
Electronic Energy	-2974.05506062	Eh
One Electron Energy	-5117.55674498	Eh
Two Electron Energy	2143.50168437	Eh
Potential Energy	-2548.36300189	Eh
Kinetic Energy	1271.97939475	Eh
Virial Ratio	2.00346249
Dispersion correction	-0.014683943	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.88454	7.47432	-1.41022
y	-12.32408	12.20999	-0.11409
z	-7.65952	5.78925	-1.87026
μ [Debye]			5.96085

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1276.38360714	Eh
Final Single Point Energy	-1276.39829108
CPCM Dielectric	-0.04219081	Eh
Nuclear Repulsion	1697.67145347	Eh
Dispersion correction	-0.014683943	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License