cloransulam-methyl_CONF161_gas

Title:	cloransulam-methyl_CONF161_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430673
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_CONF161_gas
Cl	4.636841	1.640571	-0.023027
S	1.421269	1.695708	1.458983
F	-5.202146	-1.457212	1.811813
O	-2.717965	0.113587	-1.620189
O	1.587398	2.125604	2.819220
O	1.648726	2.528785	0.308489
O	-0.069783	-2.491497	-0.698702
O	0.742065	-1.952098	1.300669
N	-1.928731	0.285465	0.474173
N	2.345979	0.316738	1.260733
N	-0.777052	0.885300	0.140023
N	-0.918741	0.608726	2.386995
N	-3.978070	-0.697247	0.113249
C	-0.234178	1.046499	1.321649
C	-2.007811	0.118495	1.842438
C	2.601106	-0.140627	-0.044260
C	1.859814	-1.163576	-0.658289
C	-2.922100	-0.121222	-0.359652
C	3.641991	0.453981	-0.760452
C	-3.158921	-0.502227	2.362994
C	2.158050	-1.549452	-1.961743
C	3.923572	0.067656	-2.060609
C	-4.080693	-0.870001	1.433640
C	3.178871	-0.931496	-2.659743
C	0.802364	-1.883926	0.098354
C	-3.734120	-0.284037	-2.556362
C	-3.288888	0.169733	-3.922837
C	-1.043708	-3.316326	-0.070004
H	2.114415	-0.402846	1.937664
H	-3.281918	-0.660271	3.422464
H	1.592704	-2.339815	-2.432819
H	4.733562	0.545997	-2.593422
H	3.405616	-1.236053	-3.672090
H	-3.857824	-1.367892	-2.510402
H	-4.685285	0.169099	-2.271209
H	-4.040237	-0.118599	-4.657253
H	-3.174977	1.251905	-3.966322
H	-2.343394	-0.287957	-4.209737
H	-1.653905	-3.720662	-0.872587
H	-1.673194	-2.752278	0.618517
H	-0.580138	-4.133327	0.482614

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	1.715085
S2	O6	1.438538
S2	O5	1.436194
S2	C14	1.783490
S2	N10	1.672109
F3	C23	1.321169
O4	C26	1.437740
O4	C18	1.298368
O7	C25	1.328564
O7	C28	1.422721
O8	C25	1.205755
N9	N11	1.340829
N9	C15	1.380682
N9	C18	1.359206
N10	C16	1.406158
N10	H29	1.014721
N11	C14	1.310320
N12	C15	1.312609
N12	C14	1.339863
N13	C23	1.335593
N13	C18	1.292483
C15	C20	1.407597
C16	C19	1.396399
C16	C17	1.404625
C17	C25	1.486477
C17	C21	1.391703
C19	C22	1.385259
C20	H30	1.078231
C20	C23	1.359640
C21	C24	1.382443
C21	H31	1.079909
C22	H32	1.081103
C22	C24	1.382695
C24	H33	1.081210
C26	C27	1.507114
C26	H35	1.091494
C26	H34	1.091859
C27	H37	1.089019
C27	H36	1.089508
C27	H38	1.088922
C28	H40	1.090167
C28	H39	1.086263
C28	H41	1.089851

Total SCF energy

	Value	Units
Total Energy	-2187.67053009	Eh
Nuclear Repulsion	3245.65873874	Eh
Electronic Energy	-5433.32926883	Eh
One Electron Energy	-9460.17222725	Eh
Two Electron Energy	4026.84295842	Eh
Potential Energy	-4368.73830805	Eh
Kinetic Energy	2181.06777796	Eh
Virial Ratio	2.00302730
Dispersion correction	-0.025606086	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.42568	12.78269	-1.64299
y	-14.71920	12.46078	-2.25841
z	-22.43903	20.02331	-2.41572
μ [Debye]			9.38593

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2187.67053009	Eh
Final Single Point Energy	-2187.69613618
Nuclear Repulsion	3245.65873874	Eh
Dispersion correction	-0.025606086	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License