cloransulam-methyl_CONF167_gas

Title:	cloransulam-methyl_CONF167_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430672
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_CONF167_gas
Cl	1.158159	1.939308	0.195938
S	0.498143	-1.379367	0.413984
F	-5.450669	1.825858	-2.431334
O	-3.923882	1.429314	1.800447
O	0.227217	-2.764146	0.106537
O	0.935240	-0.933501	1.709736
O	3.266599	-2.734955	-1.543944
O	5.301159	-2.760089	-0.644351
N	-2.733548	0.529934	0.116940
N	1.570390	-0.816031	-0.737057
N	-1.732189	0.060304	0.878412
N	-1.393852	-0.451974	-1.304451
N	-4.702684	1.629395	-0.342572
C	-0.980945	-0.500374	-0.030146
C	-2.517383	0.220240	-1.210949
C	2.755362	-0.168876	-0.354914
C	4.020011	-0.774625	-0.442616
C	-3.831581	1.222823	0.521090
C	2.682726	1.146446	0.108899
C	-3.464166	0.658745	-2.154817
C	5.154087	-0.055262	-0.072705
C	3.814772	1.845451	0.485314
C	-4.509723	1.353547	-1.633664
C	5.055962	1.241694	0.389660
C	4.274655	-2.182677	-0.871688
C	-5.074727	2.151037	2.277778
C	-4.970897	2.230069	3.778744
C	3.401961	-4.107701	-1.905297
H	1.680795	-1.496052	-1.477612
H	-3.347199	0.453389	-3.206755
H	6.119491	-0.535725	-0.139380
H	3.719036	2.861182	0.842715
H	5.944264	1.786266	0.677610
H	-5.089906	3.142214	1.820926
H	-5.980583	1.629575	1.963583
H	-5.832840	2.772696	4.165373
H	-4.966358	1.240152	4.232790
H	-4.072241	2.758389	4.092972
H	3.564697	-4.732294	-1.027829
H	4.225057	-4.253510	-2.604475
H	2.463157	-4.382368	-2.376542

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	1.720613
S2	N10	1.670915
S2	O6	1.438341
S2	O5	1.444139
S2	C14	1.776958
F3	C23	1.320884
O4	C26	1.439852
O4	C18	1.299197
O7	C28	1.425949
O7	C25	1.331584
O8	C25	1.199499
N9	N11	1.342800
N9	C18	1.359819
N9	C15	1.380553
N10	H29	1.011454
N10	C16	1.403211
N11	C14	1.305452
N12	C15	1.312607
N12	C14	1.340406
N13	C23	1.334258
N13	C18	1.292298
C15	C20	1.406972
C16	C17	1.404977
C16	C19	1.396592
C17	C21	1.392999
C17	C25	1.493840
C19	C22	1.382687
C20	C23	1.359242
C20	H30	1.078159
C21	H31	1.080414
C21	C24	1.380400
C22	C24	1.383555
C22	H32	1.081023
C24	H33	1.080997
C26	H35	1.091429
C26	C27	1.506627
C26	H34	1.091502
C27	H38	1.088781
C27	H36	1.089436
C27	H37	1.089089
C28	H39	1.089289
C28	H40	1.089769
C28	H41	1.085756

Total SCF energy

	Value	Units
Total Energy	-2187.67163542	Eh
Nuclear Repulsion	3088.81546083	Eh
Electronic Energy	-5276.48709625	Eh
One Electron Energy	-9146.94994499	Eh
Two Electron Energy	3870.46284873	Eh
Potential Energy	-4368.75336946	Eh
Kinetic Energy	2181.08173404	Eh
Virial Ratio	2.00302139
Dispersion correction	-0.021083728	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.30692	-3.25794	-0.95102
y	-3.22080	4.48278	1.26198
z	9.19758	-9.62432	-0.42674
μ [Debye]			4.16043

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2187.67163542	Eh
Final Single Point Energy	-2187.69271915
Nuclear Repulsion	3088.81546083	Eh
Dispersion correction	-0.021083728	Eh

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