flazasulfuron_CONF141_water

Title:	flazasulfuron_CONF141_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428936
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H12F3N5O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
flazasulfuron_CONF141_water
S	-1.212244	-1.347638	-0.992047
F	-2.544723	-2.839611	2.003832
F	-4.551110	-2.083723	1.960983
F	-3.581856	-2.625812	0.127044
O	-2.136775	-1.459325	-2.096766
O	-0.718114	-2.529711	-0.314744
O	-0.770482	0.943663	-2.960782
O	3.479330	-0.741053	1.337766
O	4.988975	3.330170	-0.302841
N	0.144496	-0.541946	-1.471800
N	-1.454786	0.980383	0.173786
N	1.233085	1.424940	-2.054840
N	2.353267	0.308016	-0.352494
N	3.107238	2.380403	-1.188014
C	-1.920871	-0.243330	0.255849
C	-2.858312	-0.656663	1.199245
C	-3.296359	0.304399	2.101740
C	-3.383207	-2.059552	1.319110
C	-2.807543	1.595630	2.020766
C	0.119069	0.633794	-2.202590
C	-1.888010	1.893103	1.033240
C	2.274281	1.358099	-1.151393
C	3.365375	0.282601	0.509515
C	4.115541	2.338724	-0.327365
C	4.306587	1.294367	0.570104
C	2.494145	-1.771430	1.301552
C	4.813902	4.433350	-1.189608
H	0.953313	-0.623311	-0.828417
H	-4.015431	0.057599	2.869857
H	-3.136042	2.355905	2.713486
H	-1.480657	2.889484	0.927579
H	1.227977	2.252784	-2.636138
H	5.130261	1.275085	1.268319
H	2.789833	-2.488439	2.061991
H	1.503879	-1.387617	1.548759
H	2.470363	-2.273499	0.334289
H	4.875457	4.125677	-2.232879
H	5.630008	5.115971	-0.970105
H	3.865795	4.941889	-1.017901

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	C15	1.810771
S1	N10	1.649256
S1	O6	1.449207
S1	O5	1.444865
F2	C18	1.334313
F3	C18	1.332885
F4	C18	1.334591
O7	C20	1.209204
O8	C26	1.426036
O8	C23	1.321686
O9	C27	1.426188
O9	C24	1.321535
N10	C20	1.384581
N10	H28	1.036700
N11	C21	1.326425
N11	C15	1.312038
N12	C22	1.380135
N12	C20	1.374327
N12	H32	1.011563
N13	C23	1.329687
N13	C22	1.321799
N14	C24	1.326322
N14	C22	1.319191
C15	C16	1.392708
C16	C18	1.502658
C16	C17	1.389253
C17	C19	1.383031
C17	H29	1.080731
C19	C21	1.381752
C19	H30	1.079718
C21	H31	1.081608
C23	C25	1.383193
C24	C25	1.390191
C25	H33	1.079961
C26	H35	1.090436
C26	H36	1.090063
C26	H34	1.086186
C27	H39	1.089496
C27	H37	1.089434
C27	H38	1.086362

Solvation input


CPCM Dielectric	-0.05295918Eh
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	-1850.43614298	Eh
Nuclear Repulsion	2912.51406672	Eh
Electronic Energy	-4762.95020969	Eh
One Electron Energy	-8336.40375666	Eh
Two Electron Energy	3573.45354696	Eh
Potential Energy	-3694.58930959	Eh
Kinetic Energy	1844.15316662	Eh
Virial Ratio	2.00340697
Dispersion correction	-0.021114825	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.71981	-26.95137	1.76845
y	22.30723	-18.85225	3.45498
z	0.40976	2.84840	3.25816
μ [Debye]			12.88064

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1850.43614298	Eh
Final Single Point Energy	-1850.4572578
CPCM Dielectric	-0.05295918	Eh
Nuclear Repulsion	2912.51406672	Eh
Dispersion correction	-0.021114825	Eh

Report data

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