flupyrsulfuron_CONF20_water

Title:	flupyrsulfuron_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426331
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H14F3N5O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
flupyrsulfuron_CONF20_water
S	-1.848584	1.558359	-0.277599
F	1.602441	-1.974293	0.119451
F	0.779170	-3.947029	-0.147887
F	1.051434	-2.652764	-1.843780
O	-1.743339	2.024095	-1.644692
O	-2.880065	2.069131	0.597061
O	-5.183886	-0.625112	0.901306
O	-4.783102	0.502170	-0.995252
O	-0.873770	0.892152	2.397055
O	5.802791	0.705403	1.268599
O	3.139878	2.218542	-2.220386
N	-0.760277	-0.808262	-0.409228
N	-0.355243	1.827814	0.387329
N	1.304277	1.140447	1.867839
N	3.546408	0.912156	1.571166
N	2.204151	1.703051	-0.199908
C	-1.932073	-0.241617	-0.280733
C	-3.122537	-0.934774	-0.118971
C	-0.687262	-2.125681	-0.369145
C	-3.030783	-2.318389	-0.057149
C	-1.795350	-2.932394	-0.185405
C	-4.450122	-0.257003	-0.122043
C	0.699269	-2.682199	-0.556286
C	-0.034201	1.258552	1.602697
C	2.394860	1.257936	1.029280
C	4.613060	1.026343	0.790940
C	3.279845	1.796953	-0.975686
C	4.546244	1.468997	-0.524828
C	-6.506812	-0.078598	0.997947
C	5.909116	0.252145	2.616765
C	1.831903	2.516708	-2.705253
H	-3.917487	-2.922048	0.075917
H	-1.720813	-4.008896	-0.140540
H	1.511259	0.768211	2.785581
H	5.421200	1.551820	-1.152381
H	-6.930266	-0.494853	1.906042
H	-6.475003	1.007245	1.075183
H	-7.114846	-0.370949	0.143270
H	5.347106	-0.666939	2.778203
H	5.574222	1.009919	3.324115
H	6.965735	0.057261	2.776751
H	1.183305	1.640405	-2.677419
H	1.374061	3.337406	-2.152743
H	1.964471	2.820008	-3.739871
H	0.435768	1.943299	-0.267382

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C17	1.801914
S1	N13	1.656745
S1	O5	1.448078
S1	O6	1.445639
F2	C23	1.331717
F3	C23	1.331529
F4	C23	1.335113
O7	C29	1.434625
O7	C22	1.311929
O8	C22	1.204040
O9	C24	1.212489
O10	C30	1.426289
O10	C26	1.321598
O11	C31	1.426463
O11	C27	1.321592
N12	C19	1.320049
N12	C17	1.307939
N13	C24	1.379944
N13	H45	1.033287
N14	C25	1.380709
N14	C24	1.369588
N14	H34	1.011757
N15	C26	1.326476
N15	C25	1.318813
N16	C27	1.329574
N16	C25	1.321136
C17	C18	1.387025
C18	C22	1.490592
C18	C20	1.388031
C19	C23	1.505723
C19	C21	1.382897
C20	C21	1.385549
C20	H32	1.080905
C21	H33	1.080012
C26	C28	1.389839
C27	C28	1.383689
C28	H35	1.079921
C29	H37	1.089051
C29	H38	1.088874
C29	H36	1.084997
C30	H40	1.089367
C30	H39	1.089327
C30	H41	1.086287
C31	H42	1.090578
C31	H43	1.090152
C31	H44	1.086278

Solvation input


CPCM Dielectric	-0.05730086Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2078.34574496	Eh
Nuclear Repulsion	3640.95918749	Eh
Electronic Energy	-5719.30493245	Eh
One Electron Energy	-10101.93583226	Eh
Two Electron Energy	4382.63089981	Eh
Potential Energy	-4149.57035010	Eh
Kinetic Energy	2071.22460514	Eh
Virial Ratio	2.00343813
Dispersion correction	-0.025485403	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.00038	1.01935	1.01974
y	12.00653	-14.82191	-2.81538
z	5.66887	-4.81893	0.84994
μ [Debye]			7.91173

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2078.34574496	Eh
Final Single Point Energy	-2078.37123036
CPCM Dielectric	-0.05730086	Eh
Nuclear Repulsion	3640.95918749	Eh
Dispersion correction	-0.025485403	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License