cloransulam-methyl_CONF193_gas

Title:	cloransulam-methyl_CONF193_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430661
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_CONF193_gas
Cl	0.875511	2.216084	0.375166
S	0.520332	-1.772483	0.785108
F	-4.377797	2.244341	-2.907807
O	-4.383707	0.443754	1.237920
O	1.049741	-2.622622	-0.249841
O	0.100477	-2.245103	2.076457
O	3.692068	-2.356112	1.043508
O	4.307699	-2.869050	-1.040425
N	-2.610216	0.121275	-0.098596
N	1.622993	-0.563838	1.055449
N	-1.910306	-0.612605	0.778954
N	-0.778560	-0.395531	-1.174968
N	-4.388307	1.362696	-0.864506
C	-0.844110	-0.883167	0.072275
C	-1.915146	0.252965	-1.284138
C	2.381014	-0.003872	0.017031
C	3.395393	-0.723316	-0.624162
C	-3.839538	0.674013	0.081177
C	2.124919	1.303567	-0.401347
C	-2.509057	1.002462	-2.315690
C	4.077968	-0.142170	-1.686668
C	2.844190	1.894783	-1.422731
C	-3.731475	1.516311	-2.015738
C	3.817248	1.158631	-2.075876
C	3.824215	-2.108367	-0.248685
C	-5.691168	0.985517	1.503367
C	-5.633226	2.441957	1.902028
C	3.978496	-3.679466	1.474428
H	1.373312	0.042179	1.826644
H	-2.015533	1.146434	-3.263375
H	4.834583	-0.720900	-2.197390
H	2.627628	2.912771	-1.714657
H	4.371265	1.603682	-2.890705
H	-6.331845	0.836986	0.633321
H	-6.064299	0.369658	2.318940
H	-5.308938	3.075170	1.078249
H	-6.630733	2.768009	2.197450
H	-4.968486	2.594690	2.751637
H	5.024922	-3.939390	1.312421
H	3.348302	-4.405027	0.960256
H	3.757833	-3.698065	2.538067

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	1.731092
S2	N10	1.658243
S2	O5	1.440184
S2	O6	1.437787
S2	C14	1.777840
F3	C23	1.320434
O4	C26	1.439939
O4	C18	1.298920
O7	C28	1.420915
O7	C25	1.322348
O8	C25	1.199686
N9	C15	1.380570
N9	C18	1.359805
N9	N11	1.341099
N10	H29	1.012096
N10	C16	1.402309
N11	C14	1.307430
N12	C15	1.313123
N12	C14	1.340784
N13	C23	1.334302
N13	C18	1.292187
C15	C20	1.406618
C16	C19	1.396432
C16	C17	1.399176
C17	C25	1.497744
C17	C21	1.390165
C19	C22	1.382068
C20	H30	1.078147
C20	C23	1.359529
C21	C24	1.382585
C21	H31	1.080848
C22	H32	1.080935
C22	C24	1.383965
C24	H33	1.081181
C26	C27	1.511127
C26	H34	1.090646
C26	H35	1.087965
C27	H36	1.088455
C27	H37	1.090231
C27	H38	1.089515
C28	H40	1.089934
C28	H39	1.090328
C28	H41	1.086447

Total SCF energy

	Value	Units
Total Energy	-2187.67056363	Eh
Nuclear Repulsion	3159.10186039	Eh
Electronic Energy	-5346.77242402	Eh
One Electron Energy	-9287.42591546	Eh
Two Electron Energy	3940.65349144	Eh
Potential Energy	-4368.75132943	Eh
Kinetic Energy	2181.08076580	Eh
Virial Ratio	2.00302135
Dispersion correction	-0.023369378	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.53819	0.27452	-1.26367
y	-1.68867	3.78407	2.09540
z	8.59946	-8.22825	0.37120
μ [Debye]			6.29081

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2187.67056363	Eh
Final Single Point Energy	-2187.69393301
Nuclear Repulsion	3159.10186039	Eh
Dispersion correction	-0.023369378	Eh

Report data

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