metosulam_CONF167_water

Title:	metosulam_CONF167_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429840
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_CONF167_water
Cl	0.231317	-2.052244	0.071351
Cl	4.658761	0.936097	-0.661669
S	1.186634	1.078705	-1.883586
O	-3.954010	-0.476835	-1.859533
O	1.844730	2.216710	-1.283608
O	0.941982	0.993843	-3.307401
O	-4.265521	0.361212	2.771851
N	-2.264800	0.362619	-0.645707
N	2.056768	-0.276818	-1.488718
N	-1.399175	0.418228	-1.662421
N	-0.450714	1.184010	0.253974
N	-2.325905	0.828558	1.675933
C	-0.359401	0.905658	-1.042478
C	2.418256	-0.492183	-0.142077
C	-1.687324	0.808702	0.511798
C	-3.554854	-0.087961	-0.680018
C	1.636802	-1.274631	0.712303
C	1.949859	-1.464881	2.054092
C	3.586646	0.069320	0.369248
C	-4.234070	-0.075833	0.502031
C	3.099506	-0.840705	2.527191
C	-3.559231	0.391381	1.658661
C	3.919819	-0.092168	1.702667
C	1.087663	-2.285636	2.958848
C	-5.285378	-0.987628	-1.984047
C	-3.642825	0.773306	3.988049
H	1.773998	-1.096309	-2.021347
H	-5.255232	-0.419982	0.570005
H	3.365572	-0.954442	3.569870
H	4.820095	0.357978	2.096586
H	1.490307	-2.287986	3.969686
H	0.069941	-1.894791	3.003926
H	1.022582	-3.321105	2.622116
H	-6.018722	-0.228021	-1.713803
H	-5.418222	-1.874265	-1.364484
H	-5.404299	-1.252744	-3.029560
H	-2.788997	0.141634	4.230525
H	-3.323285	1.813724	3.942230
H	-4.402026	0.663208	4.757023

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	1.729419
Cl2	C19	1.721489
S3	C13	1.768511
S3	O5	1.445033
S3	O6	1.447171
S3	N9	1.658462
O4	C25	1.431417
O4	C16	1.304532
O7	C22	1.318692
O7	C26	1.427133
N8	N10	1.336453
N8	C15	1.368315
N8	C16	1.366909
N9	C14	1.410850
N9	H27	1.017457
N10	C13	1.305009
N11	C13	1.329137
N11	C15	1.317776
N12	C22	1.308631
N12	C15	1.327927
C14	C19	1.393511
C14	C17	1.397448
C16	C20	1.363349
C17	C18	1.390898
C18	C21	1.391081
C18	C24	1.495194
C19	C23	1.383867
C20	H28	1.079736
C20	C22	1.418270
C21	C23	1.383134
C21	H29	1.082084
C23	H30	1.080879
C24	H33	1.090789
C24	H31	1.088081
C24	H32	1.091123
C25	H35	1.089785
C25	H34	1.089875
C25	H36	1.085139
C26	H38	1.089346
C26	H39	1.086199
C26	H37	1.089416

Solvation input


CPCM Dielectric	-0.05723903Eh
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	-2434.69167902	Eh
Nuclear Repulsion	3052.09354507	Eh
Electronic Energy	-5486.78522409	Eh
One Electron Energy	-9418.21012286	Eh
Two Electron Energy	3931.42489877	Eh
Potential Energy	-4862.79329347	Eh
Kinetic Energy	2428.10161445	Eh
Virial Ratio	2.00271408
Dispersion correction	-0.022536215	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.23966	21.10515	-4.13451
y	-8.49432	5.19515	-3.29917
z	19.85895	-16.85433	3.00462
μ [Debye]			15.46249

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2434.69167902	Eh
Final Single Point Energy	-2434.71421523
CPCM Dielectric	-0.05723903	Eh
Nuclear Repulsion	3052.09354507	Eh
Dispersion correction	-0.022536215	Eh

Report data

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