cloransulam-methyl_CONF288_gas

Title:	cloransulam-methyl_CONF288_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430639
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_CONF288_gas
Cl	0.781889	1.865264	-1.551622
S	1.180983	0.333091	2.090693
F	-4.732207	3.338863	-1.022573
O	-2.883036	-0.784901	-1.176544
O	1.109987	-1.083052	2.344872
O	1.593023	1.307390	3.061591
O	2.817876	-3.354454	1.086477
O	4.101173	-1.536425	1.314702
N	-2.020682	0.757147	0.197965
N	2.151587	0.555585	0.755553
N	-1.032495	-0.020782	0.653099
N	-0.888203	2.063040	1.537534
N	-3.842254	1.297976	-1.098666
C	-0.401684	0.818056	1.435931
C	-1.932283	2.022480	0.739536
C	1.986209	-0.254599	-0.377990
C	2.411955	-1.584372	-0.367309
C	-2.963482	0.429480	-0.723078
C	1.353498	0.232585	-1.522205
C	-2.894586	2.970159	0.344645
C	2.173871	-2.395111	-1.469598
C	1.161215	-0.561276	-2.638246
C	-3.796836	2.523551	-0.569986
C	1.566412	-1.883563	-2.603294
C	3.201840	-2.120905	0.784303
C	-3.816020	-1.204155	-2.184537
C	-3.415988	-2.595344	-2.605413
C	3.476485	-3.965686	2.188302
H	2.395578	1.526116	0.603066
H	-2.890482	3.974845	0.735905
H	2.487638	-3.429121	-1.450203
H	0.684025	-0.149147	-3.516382
H	1.408286	-2.515959	-3.466126
H	-4.826555	-1.180032	-1.771653
H	-3.783899	-0.504094	-3.021473
H	-3.450700	-3.292216	-1.769325
H	-4.105030	-2.952088	-3.370095
H	-2.409866	-2.609863	-3.022468
H	3.021856	-4.945901	2.301407
H	3.329039	-3.388292	3.100582
H	4.546345	-4.076504	2.009243

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	1.730099
S2	N10	1.665585
S2	O6	1.435855
S2	O5	1.440524
S2	C14	1.780095
F3	C23	1.320791
O4	C18	1.298778
O4	C26	1.436065
O7	C28	1.421756
O7	C25	1.326793
O8	C25	1.196553
N9	C18	1.358145
N9	C15	1.379196
N9	N11	1.337473
N10	C16	1.403092
N10	H29	1.012282
N11	C14	1.309350
N12	C14	1.340526
N12	C15	1.314743
N13	C18	1.291353
N13	C23	1.335515
C15	C20	1.407147
C16	C17	1.396306
C16	C19	1.395313
C17	C21	1.388893
C17	C25	1.495993
C19	C22	1.383017
C20	H30	1.078191
C20	C23	1.360170
C21	H31	1.080742
C21	C24	1.384180
C22	C24	1.383419
C22	H32	1.081057
C24	H33	1.081392
C26	H34	1.091896
C26	C27	1.507504
C26	H35	1.091595
C27	H38	1.089232
C27	H37	1.089396
C27	H36	1.088981
C28	H41	1.090387
C28	H40	1.089669
C28	H39	1.086417

Total SCF energy

	Value	Units
Total Energy	-2187.66831967	Eh
Nuclear Repulsion	3237.79848935	Eh
Electronic Energy	-5425.46680902	Eh
One Electron Energy	-9444.59192070	Eh
Two Electron Energy	4019.12511167	Eh
Potential Energy	-4368.75809577	Eh
Kinetic Energy	2181.08977610	Eh
Virial Ratio	2.00301617
Dispersion correction	-0.024714086	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.50299	-2.01953	-1.51654
y	-27.83136	26.62185	-1.20951
z	-8.76950	6.27520	-2.49430
μ [Debye]			8.03157

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2187.66831967	Eh
Final Single Point Energy	-2187.69303376
Nuclear Repulsion	3237.79848935	Eh
Dispersion correction	-0.024714086	Eh

Report data

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