metosulam_CONF150_water

Title:	metosulam_CONF150_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429851
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_CONF150_water
Cl	4.200349	1.909263	0.262524
Cl	0.635699	-2.061278	-0.486851
S	0.882435	1.691028	-1.266802
O	-3.773842	-0.694693	-2.429654
O	1.197861	2.693596	-0.274849
O	0.747566	2.016566	-2.670744
O	-4.603641	-1.515822	2.141163
N	-2.386263	-0.048838	-0.791694
N	2.033187	0.503651	-1.186757
N	-1.485396	0.500298	-1.611047
N	-0.862278	0.741793	0.560020
N	-2.720741	-0.390539	1.527708
C	-0.623169	0.933706	-0.733275
C	2.381047	-0.065931	0.055494
C	-2.004516	0.085328	0.515394
C	-3.551132	-0.670303	-1.144108
C	3.361437	0.525784	0.853558
C	3.714135	0.010229	2.100110
C	1.795454	-1.250310	0.504191
C	-4.304478	-1.169905	-0.123882
C	3.078626	-1.156326	2.511442
C	-3.831643	-1.002143	1.203270
C	2.141650	-1.800330	1.722627
C	4.745376	0.664068	2.963879
C	-4.985979	-1.300719	-2.889131
C	-4.202088	-1.393950	3.505174
H	2.000218	-0.129625	-1.981705
H	-5.237183	-1.682269	-0.307079
H	3.336244	-1.582202	3.472369
H	1.680118	-2.717453	2.060741
H	4.859344	0.118641	3.898586
H	5.719759	0.695972	2.474749
H	4.472197	1.691975	3.205184
H	-4.975734	-1.201938	-3.969664
H	-5.854769	-0.782809	-2.482830
H	-5.018328	-2.355851	-2.618122
H	-4.981466	-1.881023	4.084003
H	-3.251741	-1.894548	3.687274
H	-4.126547	-0.350236	3.807953

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	1.722530
Cl2	C19	1.727676
S3	C13	1.767776
S3	O5	1.445201
S3	O6	1.447487
S3	N9	1.655446
O4	C16	1.304923
O4	C25	1.430966
O7	C22	1.318897
O7	C26	1.427103
N8	C15	1.368287
N8	C16	1.366504
N8	N10	1.335833
N9	H27	1.016891
N9	C14	1.410184
N10	C13	1.304516
N11	C13	1.329141
N11	C15	1.318198
N12	C22	1.308978
N12	C15	1.328235
C14	C19	1.395350
C14	C17	1.395778
C16	C20	1.363082
C17	C18	1.394304
C18	C21	1.390653
C18	C24	1.495681
C19	C23	1.380927
C20	C22	1.418820
C20	H28	1.079822
C21	C23	1.383797
C21	H29	1.082182
C23	H30	1.080947
C24	H31	1.088190
C24	H32	1.090728
C24	H33	1.090618
C25	H34	1.085087
C25	H36	1.089860
C25	H35	1.090003
C26	H38	1.089458
C26	H37	1.086146
C26	H39	1.089367

Solvation input


CPCM Dielectric	-0.05673944Eh
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	-2434.69218955	Eh
Nuclear Repulsion	3019.43218656	Eh
Electronic Energy	-5454.12437611	Eh
One Electron Energy	-9353.20504714	Eh
Two Electron Energy	3899.08067103	Eh
Potential Energy	-4862.78901298	Eh
Kinetic Energy	2428.09682343	Eh
Virial Ratio	2.00271627
Dispersion correction	-0.021796099	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.90369	13.87460	-3.02909
y	-11.21218	6.88488	-4.32729
z	14.05282	-12.73881	1.31402
μ [Debye]			13.83530

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2434.69218955	Eh
Final Single Point Energy	-2434.71398565
CPCM Dielectric	-0.05673944	Eh
Nuclear Repulsion	3019.43218656	Eh
Dispersion correction	-0.021796099	Eh

Report data

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