cloransulam-methyl_CONF119_gas

Title:	cloransulam-methyl_CONF119_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430685
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_CONF119_gas
Cl	4.287422	1.905963	0.538557
S	1.474134	0.423193	2.277515
F	-4.969764	-1.882438	-0.412675
O	-2.661637	1.987158	-0.811049
O	1.540588	-0.255444	3.543486
O	1.683371	1.834417	2.113543
O	0.053507	-2.317303	-1.371558
O	1.598749	-2.817220	0.157304
N	-1.820056	0.328236	0.442757
N	2.521007	-0.392050	1.259328
N	-0.705018	0.980033	0.799793
N	-0.755794	-1.091588	1.719458
N	-3.834362	0.023619	-0.626049
C	-0.125797	0.083863	1.557026
C	-1.846835	-0.930448	1.006512
C	2.523545	-0.044914	-0.105949
C	1.788059	-0.775839	-1.053422
C	-2.818153	0.778644	-0.363630
C	3.255065	1.061881	-0.537405
C	-2.959203	-1.748870	0.736601
C	1.752569	-0.365911	-2.380617
C	3.212241	1.463323	-1.864942
C	-3.890070	-1.194368	-0.084668
C	2.454141	0.757761	-2.780152
C	1.151864	-2.066253	-0.669594
C	-3.675423	2.543656	-1.668382
C	-3.522367	2.081221	-3.098742
C	-0.571987	-3.576049	-1.139705
H	2.515600	-1.391926	1.439796
H	-3.052467	-2.733742	1.165408
H	1.188715	-0.934309	-3.106306
H	3.786996	2.324626	-2.175228
H	2.429128	1.074406	-3.813727
H	-4.662507	2.299390	-1.274605
H	-3.523425	3.617558	-1.584201
H	-2.524208	2.295778	-3.478804
H	-3.721707	1.016288	-3.203265
H	-4.238664	2.615305	-3.723191
H	-0.824071	-3.707193	-0.088224
H	0.070710	-4.399849	-1.451198
H	-1.478319	-3.573151	-1.738396

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	1.713455
S2	O6	1.436043
S2	C14	1.787185
S2	O5	1.437931
S2	N10	1.672504
F3	C23	1.321654
O4	C18	1.298148
O4	C26	1.439608
O7	C28	1.424584
O7	C25	1.327467
O8	C25	1.203087
N9	C18	1.359899
N9	C15	1.379428
N9	N11	1.340009
N10	C16	1.408720
N10	H29	1.016046
N11	C14	1.308442
N12	C15	1.313251
N12	C14	1.343490
N13	C18	1.292906
N13	C23	1.334050
C15	C20	1.407135
C16	C19	1.395088
C16	C17	1.404598
C17	C25	1.489039
C17	C21	1.389513
C19	C22	1.387568
C20	H30	1.078214
C20	C23	1.359584
C21	H31	1.080570
C21	C24	1.383644
C22	H32	1.080955
C22	C24	1.382079
C24	H33	1.081280
C26	H35	1.087867
C26	H34	1.090441
C26	C27	1.511027
C27	H36	1.089405
C27	H38	1.090075
C27	H37	1.088459
C28	H40	1.090291
C28	H41	1.086221
C28	H39	1.089200

Total SCF energy

	Value	Units
Total Energy	-2187.66961414	Eh
Nuclear Repulsion	3252.26627738	Eh
Electronic Energy	-5439.93589151	Eh
One Electron Energy	-9473.26564288	Eh
Two Electron Energy	4033.32975136	Eh
Potential Energy	-4368.73908800	Eh
Kinetic Energy	2181.06947386	Eh
Virial Ratio	2.00302610
Dispersion correction	-0.025576104	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.87469	12.91925	-1.95544
y	-2.10202	1.91818	-0.18384
z	-22.40664	19.23989	-3.16675
μ [Debye]			9.47168

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2187.66961414	Eh
Final Single Point Energy	-2187.69519024
Nuclear Repulsion	3252.26627738	Eh
Dispersion correction	-0.025576104	Eh

Report data

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