cloransulam-methyl_CONF39_gas

Title:	cloransulam-methyl_CONF39_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430625
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_CONF39_gas
Cl	4.695664	0.699992	1.587951
S	1.161813	0.887396	1.927203
F	-4.190941	0.717969	-3.084315
O	-4.065075	-0.345327	1.309861
O	0.767655	0.551675	3.267320
O	1.901089	2.068388	1.572488
O	0.326364	-1.537063	-2.371796
O	0.296769	-2.004450	-0.198806
N	-2.225008	0.479206	0.325448
N	1.986613	-0.434392	1.327759
N	-1.443620	0.410553	1.412820
N	-0.293167	1.242544	-0.355542
N	-4.136722	0.186875	-0.921023
C	-0.319225	0.876318	0.936851
C	-1.518999	0.983860	-0.747722
C	2.680873	-0.336842	0.108293
C	2.154786	-0.802689	-1.108906
C	-3.524897	0.095613	0.215115
C	3.957882	0.226923	0.113382
C	-2.185599	1.101034	-1.981119
C	2.893798	-0.665730	-2.279783
C	4.679036	0.367546	-1.061581
C	-3.477224	0.677014	-1.972442
C	4.143129	-0.074107	-2.256828
C	0.840962	-1.497714	-1.149326
C	-5.422860	-0.820843	1.269272
C	-5.509774	-2.228759	0.726450
C	-0.873075	-2.280727	-2.540595
H	1.459850	-1.292556	1.453636
H	-1.687738	1.490123	-2.854768
H	2.492186	-1.024566	-3.215594
H	5.664269	0.811087	-1.029561
H	4.709904	0.031447	-3.171407
H	-5.741752	-0.780085	2.308541
H	-6.036302	-0.131107	0.688691
H	-4.869885	-2.909286	1.287016
H	-6.536491	-2.582842	0.819882
H	-5.239695	-2.273963	-0.327104
H	-1.680500	-1.894510	-1.918218
H	-0.725438	-3.335236	-2.304624
H	-1.143884	-2.175010	-3.587410

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	1.715363
S2	C14	1.781683
S2	O6	1.437739
S2	O5	1.436657
S2	N10	1.669357
F3	C23	1.321866
O4	C26	1.439216
O4	C18	1.297956
O7	C25	1.326949
O7	C28	1.421331
O8	C25	1.206820
N9	C15	1.380152
N9	C18	1.359790
N9	N11	1.340768
N10	C16	1.406631
N10	H29	1.014776
N11	C14	1.306808
N12	C14	1.343533
N12	C15	1.312778
N13	C18	1.293626
N13	C23	1.334412
C15	C20	1.406895
C16	C17	1.405473
C16	C19	1.395926
C17	C25	1.486885
C17	C21	1.391348
C19	C22	1.385776
C20	H30	1.078201
C20	C23	1.359472
C21	H31	1.079721
C21	C24	1.382524
C22	H32	1.080943
C22	C24	1.382342
C24	H33	1.081125
C26	H35	1.090468
C26	H34	1.087857
C26	C27	1.511435
C27	H37	1.090070
C27	H38	1.088560
C27	H36	1.089408
C28	H40	1.090627
C28	H39	1.090161
C28	H41	1.086432

Total SCF energy

	Value	Units
Total Energy	-2187.67119359	Eh
Nuclear Repulsion	3219.09532485	Eh
Electronic Energy	-5406.76651843	Eh
One Electron Energy	-9407.28394543	Eh
Two Electron Energy	4000.51742699	Eh
Potential Energy	-4368.74295848	Eh
Kinetic Energy	2181.07176490	Eh
Virial Ratio	2.00302577
Dispersion correction	-0.025346237	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.37874	18.67836	-1.70037
y	-16.81084	15.34408	-1.46676
z	-10.12879	7.80817	-2.32063
μ [Debye]			8.20806

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2187.67119359	Eh
Final Single Point Energy	-2187.69653982
Nuclear Repulsion	3219.09532485	Eh
Dispersion correction	-0.025346237	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License