metosulam_CONF101_water

Title:	metosulam_CONF101_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429852
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_CONF101_water
Cl	3.923777	2.172774	1.923879
Cl	1.086436	-1.836602	-0.258856
S	0.563841	1.613859	0.069421
O	-3.326580	-0.509137	-2.917114
O	0.225534	2.898827	0.649796
O	1.229993	1.522933	-1.212739
O	-5.661559	-1.935279	0.922630
N	-2.590432	-0.158966	-0.829297
N	1.444075	0.758273	1.168661
N	-1.465021	0.457144	-1.204415
N	-1.616857	0.350428	1.059103
N	-3.690758	-0.816638	1.160158
C	-0.955483	0.712519	-0.033628
C	2.631802	0.093082	0.819984
C	-2.676191	-0.230443	0.533396
C	-3.558031	-0.674296	-1.643706
C	3.876929	0.625762	1.157442
C	5.071620	-0.044036	0.907097
C	2.601294	-1.142057	0.177993
C	-4.611862	-1.279396	-1.026559
C	4.984708	-1.271963	0.259567
C	-4.620277	-1.324830	0.391129
C	3.770035	-1.819918	-0.113756
C	6.396343	0.526862	1.300387
C	-4.288160	-1.021332	-3.845130
C	-5.751055	-2.039480	2.342492
H	1.362530	1.099909	2.121265
H	-5.422188	-1.718354	-1.589140
H	5.895009	-1.814933	0.041233
H	3.735934	-2.775277	-0.618329
H	6.580582	1.487499	0.817770
H	6.457943	0.689480	2.377254
H	7.201043	-0.148651	1.017547
H	-4.374434	-2.103968	-3.753469
H	-3.913173	-0.767430	-4.831113
H	-5.260834	-0.553700	-3.692389
H	-4.917993	-2.608145	2.754224
H	-5.789655	-1.058425	2.814547
H	-6.678838	-2.569324	2.538339

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	1.727098
Cl2	C19	1.722796
S3	C13	1.769570
S3	O6	1.447743
S3	O5	1.449976
S3	N9	1.647777
O4	C25	1.431151
O4	C16	1.304766
O7	C26	1.426491
O7	C22	1.318867
N8	N10	1.336733
N8	C15	1.367258
N8	C16	1.365677
N9	H27	1.015293
N9	C14	1.405258
N10	C13	1.302147
N11	C13	1.327624
N11	C15	1.317561
N12	C15	1.328835
N12	C22	1.309072
C14	C19	1.392355
C14	C17	1.395696
C16	C20	1.362929
C17	C18	1.392332
C18	C24	1.495156
C18	C21	1.390918
C19	C23	1.382233
C20	C22	1.418441
C20	H28	1.079727
C21	C23	1.383855
C21	H29	1.082189
C23	H30	1.080957
C24	H32	1.090817
C24	H31	1.090728
C24	H33	1.088053
C25	H36	1.090002
C25	H35	1.085009
C25	H34	1.089929
C26	H37	1.089447
C26	H38	1.089401
C26	H39	1.086219

Solvation input


CPCM Dielectric	-0.05466686Eh
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	-2434.69313609	Eh
Nuclear Repulsion	2936.20964639	Eh
Electronic Energy	-5370.90278247	Eh
One Electron Energy	-9186.95349490	Eh
Two Electron Energy	3816.05071243	Eh
Potential Energy	-4862.80068888	Eh
Kinetic Energy	2428.10755279	Eh
Virial Ratio	2.00271223
Dispersion correction	-0.020190188	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.55681	9.83610	-1.72072
y	-12.14325	8.63721	-3.50603
z	-3.50572	2.92367	-0.58205
μ [Debye]			10.03670

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2434.69313609	Eh
Final Single Point Energy	-2434.71332627
CPCM Dielectric	-0.05466686	Eh
Nuclear Repulsion	2936.20964639	Eh
Dispersion correction	-0.020190188	Eh

Report data

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