metosulam_CONF155_water

Title:	metosulam_CONF155_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429848
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_CONF155_water
Cl	4.198576	1.307246	-1.318328
Cl	0.504980	-1.428271	1.499036
S	1.017348	-0.276325	-2.131699
O	-2.471879	1.917559	1.217614
O	1.257223	1.120589	-2.414744
O	1.067377	-1.288659	-3.162542
O	-5.273970	-1.869370	1.035298
N	-2.064348	0.147310	-0.093414
N	2.100104	-0.747207	-0.967652
N	-0.933632	0.640656	-0.598580
N	-1.330447	-1.449202	-1.395106
N	-3.374850	-1.818697	-0.224214
C	-0.564536	-0.364940	-1.345880
C	2.302800	0.084444	0.153428
C	-2.305073	-1.111968	-0.572409
C	-2.879641	0.741445	0.827025
C	3.234776	1.122677	0.096273
C	3.439073	1.996712	1.162927
C	1.607895	-0.106852	1.348123
C	-3.980380	0.034377	1.206938
C	2.698921	1.777996	2.319357
C	-4.181900	-1.247945	0.634369
C	1.804421	0.728298	2.430655
C	4.421258	3.121293	1.084069
C	-3.231789	2.592514	2.224110
C	-5.549943	-3.174089	0.529243
H	2.095661	-1.750288	-0.797822
H	-4.683770	0.423072	1.928159
H	2.836935	2.441388	3.163172
H	1.258309	0.570883	3.350097
H	4.203367	3.786213	0.247475
H	4.397335	3.712174	1.997458
H	5.439915	2.755353	0.948122
H	-2.716214	3.529891	2.406192
H	-3.261320	2.006593	3.142712
H	-4.245000	2.793821	1.876300
H	-4.765726	-3.880808	0.798527
H	-6.482260	-3.477780	0.996588
H	-5.675454	-3.165012	-0.552825

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	1.721648
Cl2	C19	1.727815
S3	C13	1.768536
S3	O5	1.445345
S3	O6	1.445670
S3	N9	1.658040
O4	C16	1.304635
O4	C25	1.430406
O7	C26	1.426375
O7	C22	1.318912
N8	N10	1.333080
N8	C16	1.365616
N8	C15	1.368636
N9	C14	1.410514
N9	H27	1.017366
N10	C13	1.306106
N11	C13	1.328408
N11	C15	1.319262
N12	C15	1.328581
N12	C22	1.309295
C14	C19	1.395272
C14	C17	1.396343
C16	C20	1.362316
C17	C18	1.394068
C18	C24	1.495188
C18	C21	1.390321
C19	C23	1.381294
C20	H28	1.079815
C20	C22	1.418730
C21	H29	1.082202
C21	C23	1.383612
C23	H30	1.080922
C24	H32	1.088114
C24	H31	1.090635
C24	H33	1.090897
C25	H36	1.089997
C25	H34	1.085194
C25	H35	1.089956
C26	H37	1.089478
C26	H38	1.086211
C26	H39	1.089361

Solvation input


CPCM Dielectric	-0.05720826Eh
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	-2434.69168394	Eh
Nuclear Repulsion	3047.31427746	Eh
Electronic Energy	-5482.00596140	Eh
One Electron Energy	-9408.48259237	Eh
Two Electron Energy	3926.47663097	Eh
Potential Energy	-4862.80385610	Eh
Kinetic Energy	2428.11217215	Eh
Virial Ratio	2.00270972
Dispersion correction	-0.022373016	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.97371	14.34094	-2.63278
y	8.74595	-7.41381	1.33214
z	17.96056	-12.48285	5.47771
μ [Debye]			15.81468

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2434.69168394	Eh
Final Single Point Energy	-2434.71405696
CPCM Dielectric	-0.05720826	Eh
Nuclear Repulsion	3047.31427746	Eh
Dispersion correction	-0.022373016	Eh

Report data

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