cloransulam-methyl_CONF200_gas

Title:	cloransulam-methyl_CONF200_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430658
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_CONF200_gas
Cl	0.599210	1.463775	1.975289
S	1.450307	0.493400	-1.759556
F	-4.883955	3.294553	0.628459
O	-3.138485	-0.876494	0.679191
O	1.994257	1.594857	-2.504895
O	1.407603	-0.863449	-2.239077
O	4.066594	-1.411351	-1.084567
O	3.201273	-3.462990	-0.945131
N	-2.010046	0.776144	-0.336882
N	2.238982	0.491947	-0.293465
N	-0.962004	0.025459	-0.699077
N	-0.655970	2.186375	-1.317973
N	-4.038085	1.232198	0.650338
C	-0.203342	0.927081	-1.270408
C	-1.821496	2.088087	-0.719250
C	1.958312	-0.484578	0.674032
C	2.402561	-1.804576	0.539571
C	-3.113111	0.380619	0.353160
C	1.199422	-0.151270	1.799361
C	-2.830550	3.016933	-0.410145
C	2.057792	-2.743321	1.505836
C	0.904160	-1.076705	2.782151
C	-3.887939	2.504081	0.273005
C	1.331721	-2.383338	2.626001
C	3.241497	-2.316926	-0.591562
C	-4.264349	-1.361349	1.432171
C	-3.975975	-2.796529	1.792853
C	4.830984	-1.802543	-2.217859
H	2.417936	1.428906	0.046563
H	-2.747189	4.054133	-0.692385
H	2.382088	-3.766119	1.376350
H	0.330953	-0.777257	3.648420
H	1.095618	-3.120457	3.380950
H	-4.399830	-0.741611	2.320301
H	-5.166483	-1.269226	0.824420
H	-4.811970	-3.196611	2.365527
H	-3.847516	-3.416255	0.906778
H	-3.078075	-2.880953	2.403773
H	5.512867	-2.619427	-1.980852
H	5.400343	-0.924157	-2.508035
H	4.185228	-2.106453	-3.041343

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	1.731928
S2	N10	1.664762
S2	O5	1.436878
S2	O6	1.439723
S2	C14	1.778173
F3	C23	1.320319
O4	C18	1.298951
O4	C26	1.438622
O7	C25	1.320570
O7	C28	1.421856
O8	C25	1.200038
N9	C18	1.359908
N9	C15	1.379475
N9	N11	1.339069
N10	C16	1.403006
N10	H29	1.012687
N11	C14	1.309545
N12	C14	1.339013
N12	C15	1.313994
N13	C18	1.291928
N13	C23	1.335144
C15	C20	1.405877
C16	C19	1.397631
C16	C17	1.399225
C17	C21	1.390603
C17	C25	1.498592
C19	C22	1.381841
C20	C23	1.359332
C20	H30	1.078143
C21	H31	1.080764
C21	C24	1.382583
C22	C24	1.383648
C22	H32	1.081045
C24	H33	1.081220
C26	C27	1.507645
C26	H35	1.091647
C26	H34	1.091423
C27	H38	1.089300
C27	H36	1.089453
C27	H37	1.088894
C28	H41	1.089719
C28	H39	1.090154
C28	H40	1.086248

Total SCF energy

	Value	Units
Total Energy	-2187.67031180	Eh
Nuclear Repulsion	3224.21643674	Eh
Electronic Energy	-5411.88674854	Eh
One Electron Energy	-9417.35613133	Eh
Two Electron Energy	4005.46938280	Eh
Potential Energy	-4368.75695975	Eh
Kinetic Energy	2181.08664796	Eh
Virial Ratio	2.00301852
Dispersion correction	-0.024302344	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.42127	-2.71060	-1.28934
y	-23.22849	22.94671	-0.28178
z	4.92513	-2.80274	2.12239
μ [Debye]			6.35264

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2187.6703118	Eh
Final Single Point Energy	-2187.69461414
Nuclear Repulsion	3224.21643674	Eh
Dispersion correction	-0.024302344	Eh

Report data

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