cloransulam-methyl_CONF29_gas

Title:	cloransulam-methyl_CONF29_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430638
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_CONF29_gas
Cl	4.683466	1.042367	-0.042640
S	1.518248	1.656317	1.547962
F	-5.501860	-0.362954	0.730640
O	-2.108340	0.352380	-2.173813
O	1.575602	1.966802	2.949031
O	2.018490	2.513017	0.507676
O	-0.638419	-2.311005	-0.397474
O	0.331827	-1.854508	1.552053
N	-1.784176	0.723740	0.011048
N	2.237342	0.155981	1.366410
N	-0.500971	1.086431	-0.109253
N	-1.141831	1.115884	2.065641
N	-3.834212	-0.030120	-0.707999
C	-0.185316	1.300639	1.145307
C	-2.170195	0.745595	1.335777
C	2.388495	-0.386025	0.075687
C	1.481425	-1.311595	-0.469734
C	-2.622432	0.327443	-0.982315
C	3.484556	0.005264	-0.694948
C	-3.495256	0.375766	1.636467
C	1.670325	-1.794557	-1.759836
C	3.657022	-0.476341	-1.983932
C	-4.245079	0.009829	0.561695
C	2.747874	-1.371636	-2.515474
C	0.354652	-1.831779	0.347189
C	-2.891340	-0.128244	-3.278835
C	-2.874700	-1.637348	-3.361792
C	-1.702794	-2.956129	0.295328
H	1.899821	-0.500172	2.063782
H	-3.865880	0.381762	2.649053
H	0.975713	-2.509787	-2.175066
H	4.514355	-0.155624	-2.558959
H	2.890738	-1.752047	-3.517509
H	-3.909543	0.255647	-3.206142
H	-2.412668	0.317551	-4.148092
H	-3.359640	-1.950001	-4.286605
H	-1.855060	-2.020618	-3.369494
H	-3.418615	-2.091500	-2.535263
H	-2.198106	-2.283826	0.996364
H	-1.349586	-3.828541	0.845299
H	-2.408141	-3.269156	-0.469226

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	1.714198
S2	O6	1.437488
S2	O5	1.436205
S2	C14	1.786272
S2	N10	1.673638
F3	C23	1.321744
O4	C18	1.297914
O4	C26	1.437067
O7	C25	1.330553
O7	C28	1.424449
O8	C25	1.205295
N9	C15	1.379998
N9	C18	1.358858
N9	N11	1.338892
N10	C16	1.408042
N10	H29	1.015276
N11	C14	1.311276
N12	C14	1.340175
N12	C15	1.314286
N13	C18	1.292869
N13	C23	1.335114
C15	C20	1.408181
C16	C19	1.395828
C16	C17	1.406037
C17	C25	1.485790
C17	C21	1.390431
C19	C22	1.386783
C20	H30	1.078299
C20	C23	1.360617
C21	C24	1.382376
C21	H31	1.080026
C22	C24	1.382259
C22	H32	1.080988
C24	H33	1.081294
C26	C27	1.511474
C26	H35	1.087873
C26	H34	1.090593
C27	H37	1.089321
C27	H36	1.090045
C27	H38	1.088691
C28	H41	1.086298
C28	H40	1.090104
C28	H39	1.090310

Total SCF energy

	Value	Units
Total Energy	-2187.66882527	Eh
Nuclear Repulsion	3297.87024756	Eh
Electronic Energy	-5485.53907282	Eh
One Electron Energy	-9564.30772227	Eh
Two Electron Energy	4078.76864945	Eh
Potential Energy	-4368.73131513	Eh
Kinetic Energy	2181.06248987	Eh
Virial Ratio	2.00302895
Dispersion correction	-0.028101092	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.63824	12.85301	-1.78523
y	-19.46195	17.17434	-2.28761
z	-19.15389	16.58573	-2.56816
μ [Debye]			9.84948

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2187.66882527	Eh
Final Single Point Energy	-2187.69692636
Nuclear Repulsion	3297.87024756	Eh
Dispersion correction	-0.028101092	Eh

Report data

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