mefenacet_CONF42_water

Title:	mefenacet_CONF42_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367479
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_CONF42_water
S	1.475265	2.986512	-1.117116
O	-0.845075	2.382047	-0.085326
O	-1.501691	0.028077	-1.132977
N	-2.326566	-0.791298	0.810306
N	0.966192	1.096511	0.588602
C	-2.356777	-2.122588	0.308644
C	-1.824902	0.188362	0.035059
C	-1.701030	1.556987	0.688309
C	2.799429	1.994190	-0.575774
C	2.320266	1.039923	0.335044
C	-2.760638	-0.560483	2.182593
C	-3.571751	-2.778080	0.158214
C	-1.170409	-2.777772	-0.001687
C	0.430235	2.040129	-0.089761
C	4.137351	2.062143	-0.933673
C	3.210181	0.131226	0.899471
C	-3.599707	-4.087994	-0.299220
C	-1.204695	-4.082331	-0.470866
C	5.007943	1.148271	-0.361586
C	4.546969	0.194244	0.547032
C	-2.417770	-4.741510	-0.619421
H	-2.671852	2.055443	0.693041
H	-1.345386	1.498898	1.717784
H	-3.360645	-1.404070	2.509983
H	-3.384563	0.327881	2.260257
H	-1.913402	-0.465920	2.863293
H	-4.495217	-2.267030	0.400732
H	-0.221845	-2.273395	0.132977
H	4.495342	2.801602	-1.637454
H	2.853656	-0.610150	1.602440
H	-4.549119	-4.594445	-0.411792
H	-0.278515	-4.587370	-0.711646
H	6.056785	1.178012	-0.624047
H	5.245308	-0.508599	0.981587
H	-2.441233	-5.761526	-0.979164

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	1.741024
S1	C14	1.744473
O2	C14	1.320357
O2	C8	1.418413
O3	C7	1.222483
N4	C7	1.346257
N4	C11	1.457692
N4	C6	1.422994
N5	C14	1.279782
N5	C10	1.378771
C6	C12	1.388690
C6	C13	1.390338
C7	C8	1.521583
C8	H23	1.090723
C8	H22	1.091319
C9	C15	1.386631
C9	C10	1.403500
C10	C16	1.391494
C11	H26	1.090919
C11	H25	1.088350
C11	H24	1.085740
C12	H27	1.082948
C12	C17	1.387769
C13	C18	1.386787
C13	H28	1.082730
C15	H29	1.081788
C15	C19	1.385776
C16	C20	1.383903
C16	H30	1.082088
C17	H31	1.081919
C17	C21	1.388015
C18	H32	1.082058
C18	C21	1.388574
C19	H33	1.081591
C19	C20	1.395798
C20	H34	1.081898
C21	H35	1.081849

Solvation input


CPCM Dielectric	-0.04182006Eh
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	-1276.38293349	Eh
Nuclear Repulsion	1713.28580260	Eh
Electronic Energy	-2989.66873608	Eh
One Electron Energy	-5148.69394481	Eh
Two Electron Energy	2159.02520873	Eh
Potential Energy	-2548.36790018	Eh
Kinetic Energy	1271.98496670	Eh
Virial Ratio	2.00345756
Dispersion correction	-0.015256834	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.02335	5.27798	-0.74537
y	-13.50064	13.08617	-0.41447
z	8.50500	-6.29531	2.20969
μ [Debye]			6.02041

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1276.38293349	Eh
Final Single Point Energy	-1276.39819032
CPCM Dielectric	-0.04182006	Eh
Nuclear Repulsion	1713.2858026	Eh
Dispersion correction	-0.015256834	Eh

Report data

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