triflusulfuron_CONF957_water

Title:	triflusulfuron_CONF957_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428520
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H19F3N6O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
triflusulfuron_CONF957_water
S	2.129489	-1.733809	-1.037003
F	-4.915914	4.763892	2.209869
F	-4.507628	2.656444	2.447846
F	-6.371959	3.296178	1.598588
O	2.749993	-1.142942	-2.207656
O	1.544791	-3.056569	-1.152649
O	4.908273	0.559191	-1.470932
O	5.678582	-1.456504	-2.068052
O	2.085001	1.115210	-0.233621
O	-4.616592	2.257971	-0.277788
N	0.865706	-0.775639	-0.541503
N	-0.163936	1.257459	-0.086490
N	-3.288671	-2.010188	-0.915163
N	-1.714706	-0.416834	-0.477852
N	-2.375636	1.811004	-0.112229
N	-3.996649	0.165170	-0.595636
C	3.302719	-1.684670	0.291711
C	2.941888	-2.167186	1.558383
C	4.584503	-1.199295	0.027945
C	3.916166	-2.125643	2.551916
C	5.527845	-1.184845	1.044931
C	1.590411	-2.718780	1.904505
C	5.188805	-1.642000	2.305799
C	5.083863	-0.735038	-1.308257
C	1.007439	0.560670	-0.291934
C	-1.467542	0.850062	-0.231530
C	-3.009576	-0.736739	-0.661432
C	-3.610855	1.385628	-0.313664
C	-2.217352	-2.987961	-0.994466
C	-4.633634	-2.479077	-1.182487
C	5.353525	1.128984	-2.707468
C	-4.436059	3.551830	0.262132
C	-5.062438	3.566070	1.638476
H	3.664297	-2.485279	3.541012
H	6.525240	-0.812988	0.849155
H	1.555367	-2.959739	2.964354
H	1.369107	-3.631391	1.353715
H	0.786710	-2.010359	1.705811
H	5.923409	-1.623593	3.099475
H	-0.033674	2.243667	0.103131
H	-1.522868	-2.762500	-1.803381
H	-2.656468	-3.962075	-1.190158
H	-1.661218	-3.052730	-0.059838
H	-4.701470	-2.874301	-2.196355
H	-5.350600	-1.673776	-1.076762
H	-4.898938	-3.273485	-0.485374
H	6.430860	1.024220	-2.827361
H	4.844193	0.672691	-3.555601
H	5.096118	2.182221	-2.657295
H	-3.388128	3.841529	0.326396
H	-4.956059	4.259636	-0.383932
H	-0.097147	-1.155466	-0.585330

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	1.773236
S1	N11	1.661553
S1	O6	1.450841
S1	O5	1.450716
F2	C33	1.335192
F3	C33	1.338026
F4	C33	1.337639
O7	C31	1.432458
O7	C24	1.316178
O8	C24	1.204779
O9	C25	1.213283
O10	C32	1.413569
O10	C28	1.331832
N11	C25	1.366783
N11	H52	1.035990
N12	C25	1.378347
N12	C26	1.373462
N12	H40	1.012685
N13	C29	1.452602
N13	C30	1.449222
N13	C27	1.328136
N14	C27	1.346376
N14	C26	1.314074
N15	C26	1.327508
N15	C28	1.321850
N16	C27	1.338687
N16	C28	1.310673
C17	C18	1.402668
C17	C19	1.395755
C18	C22	1.500182
C18	C20	1.392139
C19	C24	1.500110
C19	C21	1.387214
C20	C23	1.383508
C20	H34	1.082168
C21	C23	1.383375
C21	H35	1.082314
C22	H38	1.089621
C22	H37	1.088671
C22	H36	1.087460
C23	H39	1.081621
C29	H41	1.089717
C29	H43	1.089500
C29	H42	1.086286
C30	H44	1.090290
C30	H46	1.089696
C30	H45	1.083387
C31	H48	1.089473
C31	H47	1.089037
C31	H49	1.085396
C32	C33	1.512242
C32	H51	1.090316
C32	H50	1.089135

Solvation input


CPCM Dielectric	-0.06734644Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-2137.14648428	Eh
Nuclear Repulsion	3846.83135188	Eh
Electronic Energy	-5983.97783616	Eh
One Electron Energy	-10589.01441559	Eh
Two Electron Energy	4605.03657943	Eh
Potential Energy	-4266.70130457	Eh
Kinetic Energy	2129.55482029	Eh
Virial Ratio	2.00356491
Dispersion correction	-0.029285923	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.43982	-23.24999	-1.81017
y	-26.81593	27.15147	0.33554
z	-7.75240	9.56614	1.81375
μ [Debye]			6.56895

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2137.14648428	Eh
Final Single Point Energy	-2137.17577021
CPCM Dielectric	-0.06734644	Eh
Nuclear Repulsion	3846.83135188	Eh
Dispersion correction	-0.029285923	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License