cloransulam-methyl_CONF187_gas

Title:	cloransulam-methyl_CONF187_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430662
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_CONF187_gas
Cl	0.831676	2.177369	0.320530
S	0.533361	-1.770986	0.814681
F	-4.303475	2.257135	-2.950188
O	-4.038442	1.036086	1.391761
O	1.052623	-2.646068	-0.203440
O	0.109720	-2.215534	2.114745
O	3.741384	-2.336035	1.055583
O	4.339821	-2.870522	-1.027684
N	-2.481606	0.304800	-0.050997
N	1.651560	-0.569301	1.065622
N	-1.775162	-0.393480	0.849023
N	-0.826699	-0.537551	-1.206704
N	-4.182355	1.653193	-0.811869
C	-0.816591	-0.864209	0.092864
C	-1.900347	0.214052	-1.299718
C	2.384951	-0.016839	0.004937
C	3.404075	-0.731758	-0.633656
C	-3.613692	1.026793	0.164458
C	2.097685	1.274888	-0.441844
C	-2.519147	0.891021	-2.366109
C	4.067732	-0.159461	-1.712747
C	2.796863	1.858676	-1.481475
C	-3.642277	1.579574	-2.029526
C	3.780305	1.128487	-2.125467
C	3.856539	-2.104571	-0.240720
C	-5.243164	1.762715	1.698168
C	-6.483416	0.976013	1.342762
C	4.067714	-3.644725	1.503062
H	1.404805	0.048992	1.828192
H	-2.116436	0.853494	-3.365494
H	4.830180	-0.734450	-2.218973
H	2.556765	2.865213	-1.794123
H	4.320406	1.567171	-2.952968
H	-5.178049	1.929222	2.771360
H	-5.226670	2.729190	1.193386
H	-7.360756	1.520298	1.692652
H	-6.584903	0.842020	0.267389
H	-6.484354	-0.001085	1.824347
H	5.117587	-3.880687	1.327690
H	3.448020	-4.394285	1.011346
H	3.865394	-3.650877	2.570407

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	1.731608
S2	N10	1.660538
S2	O5	1.439435
S2	C14	1.779223
S2	O6	1.437797
F3	C23	1.320564
O4	C26	1.439872
O4	C18	1.298758
O7	C28	1.421055
O7	C25	1.321831
O8	C25	1.199814
N9	C15	1.380363
N9	N11	1.340408
N9	C18	1.359895
N10	H29	1.012268
N10	C16	1.402900
N11	C14	1.308518
N12	C14	1.340032
N12	C15	1.313879
N13	C23	1.334089
N13	C18	1.291886
C15	C20	1.406553
C16	C19	1.396672
C16	C17	1.399115
C17	C25	1.497911
C17	C21	1.390109
C19	C22	1.382205
C20	H30	1.078126
C20	C23	1.359711
C21	C24	1.382665
C21	H31	1.080835
C22	H32	1.080978
C22	C24	1.383857
C24	H33	1.081162
C26	C27	1.511105
C26	H35	1.090482
C26	H34	1.087982
C27	H36	1.090135
C27	H37	1.088430
C27	H38	1.089333
C28	H40	1.089791
C28	H39	1.090260
C28	H41	1.086369

Total SCF energy

	Value	Units
Total Energy	-2187.67053785	Eh
Nuclear Repulsion	3166.80151717	Eh
Electronic Energy	-5354.47205501	Eh
One Electron Energy	-9302.79138067	Eh
Two Electron Energy	3948.31932566	Eh
Potential Energy	-4368.74916300	Eh
Kinetic Energy	2181.07862515	Eh
Virial Ratio	2.00302232
Dispersion correction	-0.023584403	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.14862	1.95887	-1.18976
y	-4.52470	6.67648	2.15179
z	7.47433	-7.13842	0.33591
μ [Debye]			6.30784

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2187.67053785	Eh
Final Single Point Energy	-2187.69412225
Nuclear Repulsion	3166.80151717	Eh
Dispersion correction	-0.023584403	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License