metosulam_CONF200_water

Title:	metosulam_CONF200_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429835
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H13Cl2N5O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
metosulam_CONF200_water
Cl	4.144317	2.297495	0.085995
Cl	0.858834	-1.944959	-0.361810
S	0.640120	1.873483	-0.670444
O	-3.388854	-0.911780	-2.814518
O	0.938821	2.471317	0.611922
O	0.431739	2.666851	-1.863012
O	-4.937694	-2.189819	1.453311
N	-2.408398	-0.265286	-0.904581
N	1.851946	0.816434	-1.017120
N	-1.456525	0.457635	-1.499289
N	-1.246305	0.546136	0.759829
N	-3.110346	-0.841720	1.281453
C	-0.816486	0.890884	-0.447811
C	2.548487	0.134387	-0.002309
C	-2.280802	-0.212638	0.456293
C	-3.406732	-0.974183	-1.511021
C	3.659027	0.727245	0.601427
C	4.403541	0.081289	1.586051
C	2.197169	-1.155908	0.389993
C	-4.266718	-1.636351	-0.687259
C	4.003238	-1.200547	1.947534
C	-4.067840	-1.529775	0.713590
C	2.919904	-1.827378	1.357609
C	5.595035	0.720318	2.224348
C	-4.405959	-1.616004	-3.533779
C	-4.827697	-2.117323	2.873849
H	1.795339	0.380418	-1.933361
H	-5.085261	-2.223281	-1.076485
H	4.564044	-1.728577	2.707527
H	2.640880	-2.828804	1.653337
H	5.331159	1.650830	2.728387
H	6.035539	0.052555	2.961883
H	6.363640	0.959087	1.488065
H	-4.350451	-2.685832	-3.334550
H	-4.208352	-1.430778	-4.584633
H	-5.394926	-1.238202	-3.275235
H	-5.641715	-2.722878	3.261153
H	-3.878857	-2.522485	3.223412
H	-4.938725	-1.093902	3.230553

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C17	1.722458
Cl2	C19	1.725963
S3	C13	1.771092
S3	N9	1.645010
S3	O6	1.447437
S3	O5	1.446060
O4	C16	1.305112
O4	C25	1.431003
O7	C22	1.318898
O7	C26	1.426634
N8	C15	1.367856
N8	N10	1.335049
N8	C16	1.366373
N9	H27	1.016274
N9	C14	1.407195
N10	C13	1.304975
N11	C13	1.327400
N11	C15	1.318354
N12	C15	1.328449
N12	C22	1.308695
C14	C19	1.393623
C14	C17	1.396165
C16	C20	1.362581
C17	C18	1.393214
C18	C21	1.390689
C18	C24	1.495138
C19	C23	1.381846
C20	C22	1.418904
C20	H28	1.079813
C21	H29	1.082085
C21	C23	1.383669
C23	H30	1.080816
C24	H33	1.090815
C24	H31	1.090660
C24	H32	1.088076
C25	H35	1.085196
C25	H34	1.089635
C25	H36	1.089787
C26	H38	1.089334
C26	H37	1.085968
C26	H39	1.089475

Solvation input


CPCM Dielectric	-0.05809992Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2434.69289527	Eh
Nuclear Repulsion	2982.98340205	Eh
Electronic Energy	-5417.67629733	Eh
One Electron Energy	-9280.34736851	Eh
Two Electron Energy	3862.67107119	Eh
Potential Energy	-4862.80301593	Eh
Kinetic Energy	2428.11012066	Eh
Virial Ratio	2.00271107
Dispersion correction	-0.021142742	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.34991	11.33276	-2.01715
y	-14.57948	9.82859	-4.75089
z	7.26870	-7.73560	-0.46690
μ [Debye]			13.17277

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2434.69289527	Eh
Final Single Point Energy	-2434.71403802
CPCM Dielectric	-0.05809992	Eh
Nuclear Repulsion	2982.98340205	Eh
Dispersion correction	-0.021142742	Eh

Report data

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