cloransulam-methyl_CONF44_gas

Title:	cloransulam-methyl_CONF44_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430621
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H13ClFN5O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
cloransulam-methyl_CONF44_gas
Cl	4.663262	1.303455	1.196907
S	1.185232	1.197758	1.726517
F	-4.391045	-3.070035	-0.418800
O	-3.969805	1.386830	0.185218
O	2.000868	0.306328	2.505268
O	0.803442	2.515722	2.151674
O	0.374689	-1.541132	-2.447504
O	0.115323	0.553777	-1.747987
N	-2.230408	0.047589	0.653942
N	1.895089	1.355583	0.221148
N	-1.403949	1.025697	1.044557
N	-0.364273	-0.987703	1.131623
N	-4.186819	-0.873457	-0.130177
C	-0.321953	0.342374	1.311356
C	-1.595603	-1.176439	0.714555
C	2.655558	0.301792	-0.312875
C	2.160394	-0.598082	-1.272108
C	-3.511056	0.173182	0.216677
C	3.979029	0.164739	0.112038
C	-2.330419	-2.319397	0.345851
C	2.982008	-1.612664	-1.756442
C	4.782215	-0.855159	-0.370356
C	-3.607301	-2.071867	-0.051113
C	4.279989	-1.745518	-1.301118
C	0.787058	-0.446341	-1.822002
C	-5.298513	1.604521	-0.323409
C	-5.334294	1.590507	-1.834548
C	-0.886946	-1.478005	-3.098567
H	1.283872	1.826531	-0.437460
H	-1.896206	-3.305514	0.387475
H	2.606090	-2.303964	-2.495520
H	5.802435	-0.937263	-0.022789
H	4.909522	-2.537884	-1.681514
H	-5.978281	0.862596	0.096977
H	-5.567445	2.583658	0.066715
H	-4.635580	2.312714	-2.254762
H	-5.109868	0.603837	-2.235759
H	-6.336054	1.862402	-2.167659
H	-0.905142	-0.701701	-3.864040
H	-1.695564	-1.292999	-2.391302
H	-1.031604	-2.450273	-3.561346

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	C19	1.715165
S2	O5	1.437485
S2	O6	1.436507
S2	C14	1.782035
S2	N10	1.671808
F3	C23	1.321283
O4	C18	1.297837
O4	C26	1.439290
O7	C28	1.421123
O7	C25	1.326600
O8	C25	1.207039
N9	C18	1.359056
N9	C15	1.380180
N9	N11	1.338772
N10	C16	1.404980
N10	H29	1.014467
N11	C14	1.307221
N12	C14	1.342833
N12	C15	1.313674
N13	C18	1.293219
N13	C23	1.333521
C15	C20	1.407924
C16	C19	1.396750
C16	C17	1.405378
C17	C25	1.487098
C17	C21	1.392482
C19	C22	1.384920
C20	C23	1.359882
C20	H30	1.078286
C21	C24	1.381928
C21	H31	1.079558
C22	C24	1.382493
C22	H32	1.080922
C24	H33	1.081137
C26	H35	1.087764
C26	H34	1.090533
C26	C27	1.511628
C27	H37	1.088510
C27	H38	1.090144
C27	H36	1.089203
C28	H40	1.090098
C28	H39	1.090380
C28	H41	1.086460

Total SCF energy

	Value	Units
Total Energy	-2187.67072587	Eh
Nuclear Repulsion	3212.65585251	Eh
Electronic Energy	-5400.32657838	Eh
One Electron Energy	-9394.45946619	Eh
Two Electron Energy	3994.13288781	Eh
Potential Energy	-4368.74552825	Eh
Kinetic Energy	2181.07480238	Eh
Virial Ratio	2.00302416
Dispersion correction	-0.025019073	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.37743	17.75713	-1.62030
y	-1.79506	0.53506	-1.26001
z	-20.69450	18.18169	-2.51281
μ [Debye]			8.24704

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2187.67072587	Eh
Final Single Point Energy	-2187.69574494
Nuclear Repulsion	3212.65585251	Eh
Dispersion correction	-0.025019073	Eh

Report data

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