cloransulam-methyl_CONF14_gas

Title:	cloransulam-methyl_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430682
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_CONF14_gas
Cl	4.686955	0.851988	0.948965
S	1.245298	0.550890	2.164524
F	-3.844656	1.977763	-2.913598
O	-3.641589	-1.053621	0.429302
O	0.849603	-0.130294	3.370017
O	1.949987	1.801088	2.143082
O	0.535575	-2.469174	-0.088882
O	-0.587848	-1.322696	-1.641911
N	-1.987952	0.454274	0.213570
N	2.115226	-0.577048	1.284757
N	-1.231279	-0.015649	1.215762
N	-0.211583	1.728775	0.187523
N	-3.758465	0.495007	-1.253778
C	-0.198577	0.790256	1.140972
C	-1.358778	1.506193	-0.415280
C	2.452481	-0.291506	-0.054568
C	1.640856	-0.677094	-1.132237
C	-3.171199	-0.038281	-0.236232
C	3.611887	0.437412	-0.320167
C	-1.992981	2.096573	-1.520354
C	1.965132	-0.289268	-2.425667
C	3.936597	0.806516	-1.617119
C	-3.173230	1.522039	-1.872022
C	3.108184	0.451235	-2.665545
C	0.403101	-1.495092	-0.982558
C	-4.900415	-1.605342	0.003170
C	-5.174453	-2.819548	0.853245
C	-0.603752	-3.294220	0.151131
H	1.775491	-1.515164	1.456929
H	-1.545970	2.922827	-2.049197
H	1.316356	-0.572093	-3.242953
H	4.840693	1.370950	-1.796900
H	3.361617	0.746582	-3.674356
H	-5.677901	-0.847962	0.120642
H	-4.843807	-1.859456	-1.056440
H	-6.133605	-3.247590	0.563915
H	-4.412435	-3.585804	0.715162
H	-5.224961	-2.568218	1.911656
H	-1.415030	-2.717840	0.593216
H	-0.274274	-4.055102	0.852530
H	-0.948730	-3.768714	-0.766959

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	1.714159
S2	O6	1.435284
S2	C14	1.785981
S2	O5	1.440069
S2	N10	1.674219
F3	C23	1.320370
O4	C26	1.438967
O4	C18	1.301967
O7	C25	1.328549
O7	C28	1.427015
O8	C25	1.202683
N9	C15	1.377623
N9	C18	1.358310
N9	N11	1.340810
N10	C16	1.410343
N10	H29	1.012484
N11	C14	1.312078
N12	C14	1.337928
N12	C15	1.314903
N13	C18	1.290224
N13	C23	1.333987
C15	C20	1.404262
C16	C19	1.395022
C16	C17	1.403134
C17	C21	1.388713
C17	C25	1.491161
C19	C22	1.386996
C20	H30	1.078049
C20	C23	1.358951
C21	H31	1.081137
C21	C24	1.382915
C22	H32	1.080878
C22	C24	1.382639
C24	H33	1.081276
C26	H34	1.091746
C26	H35	1.091124
C26	C27	1.507322
C27	H36	1.089451
C27	H37	1.089443
C27	H38	1.089014
C28	H41	1.089515
C28	H39	1.088956
C28	H40	1.086028

Total SCF energy

	Value	Units
Total Energy	-2187.67093210	Eh
Nuclear Repulsion	3274.48407870	Eh
Electronic Energy	-5462.15501081	Eh
One Electron Energy	-9517.96752240	Eh
Two Electron Energy	4055.81251159	Eh
Potential Energy	-4368.74334502	Eh
Kinetic Energy	2181.07241292	Eh
Virial Ratio	2.00302536
Dispersion correction	-0.026976081	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.49619	19.00396	-1.49224
y	-21.72058	20.03574	-1.68484
z	-4.50896	2.78914	-1.71982
μ [Debye]			7.19972

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2187.6709321	Eh
Final Single Point Energy	-2187.69790818
Nuclear Repulsion	3274.4840787	Eh
Dispersion correction	-0.026976081	Eh

Report data

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