mefenacet_CONF2_water

Title:	mefenacet_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367488
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_CONF2_water
S	1.541113	0.694365	1.556848
O	-0.939722	1.301473	1.047647
O	-2.810968	1.407675	-1.974270
N	-2.246960	-0.498726	-0.931382
N	0.509126	1.247313	-0.761364
C	-1.806948	-1.219934	0.210023
C	-2.362272	0.841203	-0.984262
C	-2.007875	1.719502	0.208793
C	2.578747	0.623657	0.163042
C	1.838989	0.952967	-0.983962
C	-2.511380	-1.246717	-2.155752
C	-0.633053	-1.961699	0.136900
C	-2.556552	-1.217565	1.379593
C	0.238886	1.130532	0.484352
C	3.925161	0.297709	0.100736
C	2.469123	0.951021	-2.224586
C	-0.204123	-2.685805	1.238919
C	-2.112293	-1.929193	2.484984
C	4.534939	0.301438	-1.143543
C	3.812335	0.624208	-2.293360
C	-0.937117	-2.665392	2.417851
H	-1.799793	2.715058	-0.185498
H	-2.875852	1.791749	0.864486
H	-1.804779	-0.986200	-2.943710
H	-3.522948	-1.063490	-2.515417
H	-2.417770	-2.307662	-1.946030
H	-0.052516	-1.968620	-0.777225
H	-3.482053	-0.657689	1.429520
H	4.486089	0.043882	0.990431
H	1.909811	1.199546	-3.116829
H	0.712890	-3.256726	1.177885
H	-2.694373	-1.916578	3.396972
H	5.583603	0.048070	-1.221016
H	4.309752	0.616847	-3.253963
H	-0.595816	-3.223895	3.279397

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	1.739074
S1	C14	1.742494
O2	C8	1.421047
O2	C14	1.317436
O3	C7	1.225698
N4	C7	1.345921
N4	C6	1.420055
N4	C11	1.458935
N5	C14	1.280030
N5	C10	1.380118
C6	C12	1.390537
C6	C13	1.389174
C7	C8	1.523282
C8	H23	1.090200
C8	H22	1.090823
C9	C10	1.404032
C9	C15	1.386706
C10	C16	1.391481
C11	H24	1.089969
C11	H26	1.085519
C11	H25	1.089128
C12	H27	1.082911
C12	C17	1.386635
C13	C18	1.387685
C13	H28	1.082823
C15	H29	1.081955
C15	C19	1.385667
C16	C20	1.384108
C16	H30	1.081985
C17	H31	1.081938
C17	C21	1.388372
C18	C21	1.388357
C18	H32	1.081988
C19	H33	1.081616
C19	C20	1.395857
C20	H34	1.081774
C21	H35	1.081977

Solvation input


CPCM Dielectric	-0.03423004Eh
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	-1276.38015305	Eh
Nuclear Repulsion	1820.94309691	Eh
Electronic Energy	-3097.32324996	Eh
One Electron Energy	-5362.95503305	Eh
Two Electron Energy	2265.63178309	Eh
Potential Energy	-2548.37023891	Eh
Kinetic Energy	1271.99008587	Eh
Virial Ratio	2.00345134
Dispersion correction	-0.019514328	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.83344	3.62306	0.78962
y	-8.43949	6.83477	-1.60472
z	-4.37002	5.78020	1.41018
μ [Debye]			5.78907

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1276.38015305	Eh
Final Single Point Energy	-1276.39966738
CPCM Dielectric	-0.03423004	Eh
Nuclear Repulsion	1820.94309691	Eh
Dispersion correction	-0.019514328	Eh

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