cloransulam-methyl_CONF31_gas

Title:	cloransulam-methyl_CONF31_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430634
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_CONF31_gas
Cl	4.646573	0.713647	1.658653
S	1.123145	0.626850	1.907773
F	-4.350893	0.612792	-2.982095
O	-4.187060	-0.284422	1.447348
O	0.762580	0.176461	3.223477
O	1.779945	1.875529	1.629350
O	0.559143	-1.494588	-2.599564
O	0.517203	-2.143289	-0.473177
N	-2.313965	0.333994	0.380606
N	2.030767	-0.586145	1.213731
N	-1.510744	0.240489	1.450673
N	-0.351909	0.935189	-0.369875
N	-4.282136	0.171414	-0.799661
C	-0.369407	0.609870	0.934181
C	-1.601564	0.750305	-0.725437
C	2.753327	-0.336275	0.033539
C	2.296964	-0.736828	-1.232409
C	-3.645343	0.065157	0.321053
C	3.983082	0.317462	0.126837
C	-2.291206	0.872715	-1.945986
C	3.050250	-0.444177	-2.364798
C	4.718473	0.614448	-1.009729
C	-3.612868	0.557847	-1.887257
C	4.247220	0.238948	-2.253890
C	1.040207	-1.519266	-1.364410
C	-5.590615	-0.603110	1.470200
C	-5.860184	-2.008087	0.982816
C	-0.593095	-2.285545	-2.858582
H	1.559554	-1.484057	1.247251
H	-1.789779	1.189526	-2.846602
H	2.700458	-0.750142	-3.339442
H	5.664279	1.128433	-0.910336
H	4.824930	0.468426	-3.138628
H	-5.862923	-0.491656	2.517639
H	-6.143123	0.133750	0.886084
H	-5.639269	-2.119160	-0.077307
H	-5.282423	-2.740424	1.545311
H	-6.916632	-2.236091	1.125971
H	-1.442146	-1.967131	-2.253956
H	-0.404907	-3.342511	-2.670284
H	-0.825105	-2.138228	-3.909624

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	1.715705
S2	O6	1.438091
S2	C14	1.782100
S2	N10	1.666382
S2	O5	1.436640
F3	C23	1.321503
O4	C18	1.297769
O4	C26	1.439462
O7	C25	1.325759
O7	C28	1.421392
O8	C25	1.207160
N9	C18	1.359554
N9	C15	1.379913
N9	N11	1.341250
N10	C16	1.406194
N10	H29	1.014599
N11	C14	1.306084
N12	C14	1.344136
N12	C15	1.312343
N13	C18	1.293366
N13	C23	1.334210
C15	C20	1.407242
C16	C17	1.404042
C16	C19	1.395842
C17	C21	1.391183
C17	C25	1.486295
C19	C22	1.385923
C20	H30	1.078382
C20	C23	1.359920
C21	C24	1.382642
C21	H31	1.079768
C22	C24	1.382395
C22	H32	1.081022
C24	H33	1.081282
C26	H34	1.087981
C26	C27	1.511347
C26	H35	1.090605
C27	H38	1.090212
C27	H36	1.088578
C27	H37	1.089278
C28	H40	1.089976
C28	H39	1.089884
C28	H41	1.086379

Total SCF energy

	Value	Units
Total Energy	-2187.67183337	Eh
Nuclear Repulsion	3195.12476101	Eh
Electronic Energy	-5382.79659438	Eh
One Electron Energy	-9359.47134861	Eh
Two Electron Energy	3976.67475423	Eh
Potential Energy	-4368.75570539	Eh
Kinetic Energy	2181.08387202	Eh
Virial Ratio	2.00302050
Dispersion correction	-0.024497948	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.20001	18.48415	-1.71586
y	-14.58707	13.45398	-1.13310
z	-10.27146	7.95699	-2.31447
μ [Debye]			7.86925

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2187.67183337	Eh
Final Single Point Energy	-2187.69633132
Nuclear Repulsion	3195.12476101	Eh
Dispersion correction	-0.024497948	Eh

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