metosulam_CONF161_water

Title:	metosulam_CONF161_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429844
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_CONF161_water
Cl	4.467151	0.090346	1.225814
Cl	0.175115	0.329700	-2.028539
S	1.216840	-1.550136	1.163787
O	-2.737942	2.015361	1.065500
O	1.351421	-2.989361	1.202762
O	1.567480	-0.710321	2.287602
O	-5.461617	-0.871482	-1.480933
N	-2.128433	-0.064318	0.490862
N	2.100643	-1.029969	-0.136320
N	-0.930707	0.002325	1.075030
N	-1.218428	-2.001530	0.044777
N	-3.408842	-1.583247	-0.796035
C	-0.461925	-1.174272	0.757094
C	2.283516	0.355017	-0.328943
C	-2.300583	-1.269318	-0.133868
C	-3.076563	0.918152	0.444827
C	3.340098	1.012697	0.305399
C	3.535906	2.387724	0.191958
C	1.444597	1.106588	-1.152125
C	-4.220141	0.624612	-0.235186
C	2.652373	3.093210	-0.617923
C	-4.330856	-0.655148	-0.838154
C	1.625772	2.467856	-1.303061
C	4.655152	3.087637	0.895237
C	-3.665117	3.105441	1.056064
C	-5.661313	-2.125590	-2.130584
H	1.994811	-1.607432	-0.966698
H	-5.024695	1.339183	-0.325238
H	2.779218	4.162552	-0.724635
H	0.967483	3.039153	-1.942290
H	4.609769	2.933474	1.973872
H	5.628560	2.728307	0.558763
H	4.611652	4.158582	0.707448
H	-3.854365	3.443015	0.037099
H	-3.191809	3.901720	1.621084
H	-4.601303	2.822054	1.536612
H	-4.913709	-2.299477	-2.903779
H	-5.646977	-2.950757	-1.419460
H	-6.644049	-2.063697	-2.589062

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	1.722830
Cl2	C19	1.727206
S3	C13	1.767746
S3	O6	1.446097
S3	O5	1.446029
S3	N9	1.655886
O4	C25	1.431089
O4	C16	1.305284
O7	C26	1.426433
O7	C22	1.318554
N8	C16	1.366132
N8	N10	1.334257
N8	C15	1.368192
N9	C14	1.410224
N9	H27	1.016952
N10	C13	1.305841
N11	C13	1.328175
N11	C15	1.318752
N12	C15	1.328629
N12	C22	1.308912
C14	C19	1.395089
C14	C17	1.396889
C16	C20	1.362481
C17	C18	1.393524
C18	C24	1.495724
C18	C21	1.390773
C19	C23	1.381541
C20	H28	1.079828
C20	C22	1.419019
C21	H29	1.082113
C21	C23	1.383615
C23	H30	1.080897
C24	H32	1.090805
C24	H33	1.088154
C24	H31	1.090541
C25	H35	1.085048
C25	H36	1.089807
C25	H34	1.089982
C26	H38	1.089405
C26	H39	1.086187
C26	H37	1.089486

Solvation input


CPCM Dielectric	-0.05717115Eh
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	-2434.69257477	Eh
Nuclear Repulsion	3032.65809971	Eh
Electronic Energy	-5467.35067448	Eh
One Electron Energy	-9379.28992466	Eh
Two Electron Energy	3911.93925018	Eh
Potential Energy	-4862.79247227	Eh
Kinetic Energy	2428.09989749	Eh
Virial Ratio	2.00271516
Dispersion correction	-0.022056064	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.31925	15.04543	-3.27382
y	17.03601	-12.55178	4.48424
z	-3.66331	1.28870	-2.37461
μ [Debye]			15.34898

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2434.69257477	Eh
Final Single Point Energy	-2434.71463084
CPCM Dielectric	-0.05717115	Eh
Nuclear Repulsion	3032.65809971	Eh
Dispersion correction	-0.022056064	Eh

Report data

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