flupyrsulfuron_CONF1_water

Title:	flupyrsulfuron_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426340
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_CONF1_water
S	-1.981318	1.387114	0.527603
F	1.491784	-2.678598	0.298738
F	1.071338	-3.441092	-1.669923
F	1.668232	-1.387195	-1.411092
O	-2.069653	2.306798	-0.587432
O	-2.942524	1.431240	1.605571
O	-4.563203	0.617838	-0.618995
O	-5.318832	-1.277169	0.308436
O	-0.639152	0.156777	2.883099
O	2.550695	2.666834	-1.893666
O	5.527230	-0.203529	0.215305
N	-0.684814	-0.735013	-0.297539
N	-0.448471	1.596841	1.121464
N	1.415656	0.545400	2.040412
N	1.969564	1.647414	0.069745
N	3.475794	0.184989	1.144676
C	-1.906868	-0.309788	-0.105302
C	-3.038597	-1.090689	-0.314658
C	-0.496484	-1.975077	-0.713494
C	-2.826157	-2.402706	-0.710578
C	-1.536157	-2.860360	-0.924243
C	-4.436209	-0.603910	-0.155796
C	0.946883	-2.373712	-0.882484
C	0.056020	0.720429	2.067559
C	2.319543	0.806535	1.027135
C	2.856826	1.851769	-0.898990
C	4.353420	0.403255	0.174981
C	4.100335	1.244776	-0.901430
C	-5.827153	1.270651	-0.453555
C	1.259466	3.271562	-1.921068
C	5.795990	-1.119396	1.274981
H	-3.665480	-3.064669	-0.872034
H	-1.368010	-3.878756	-1.241548
H	1.760080	-0.077033	2.759965
H	4.821289	1.410708	-1.688225
H	-6.098802	1.338660	0.598904
H	-5.700572	2.268265	-0.861537
H	-6.609464	0.749258	-1.002970
H	1.077289	3.880919	-1.035989
H	0.470727	2.526378	-2.028454
H	1.254839	3.913915	-2.797041
H	5.088942	-1.948374	1.277817
H	6.794215	-1.502620	1.083721
H	5.780449	-0.628808	2.247397
H	0.249788	1.916389	0.428143

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	1.812619
S1	N13	1.657189
S1	O5	1.448076
S1	O6	1.444950
F2	C23	1.336098
F3	C23	1.332235
F4	C23	1.331535
O7	C29	1.432168
O7	C22	1.312764
O8	C22	1.203251
O9	C24	1.210815
O10	C30	1.426085
O10	C26	1.321903
O11	C31	1.426169
O11	C27	1.321984
N12	C19	1.321456
N12	C17	1.308124
N13	C24	1.384812
N13	H45	1.034587
N14	C25	1.382727
N14	C24	1.371124
N14	H34	1.011834
N15	C26	1.329452
N15	C25	1.321423
N16	C27	1.325962
N16	C25	1.317973
C17	C18	1.390844
C18	C22	1.488459
C18	C20	1.386821
C19	C23	1.506909
C19	C21	1.381688
C20	C21	1.385352
C20	H32	1.081076
C21	H33	1.079855
C26	C28	1.383749
C27	C28	1.389558
C28	H35	1.079979
C29	H36	1.089077
C29	H38	1.088907
C29	H37	1.085222
C30	H40	1.090385
C30	H39	1.089894
C30	H41	1.086263
C31	H42	1.089555
C31	H44	1.089271
C31	H43	1.086229

Solvation input


CPCM Dielectric	-0.05245813Eh
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	-2078.34343611	Eh
Nuclear Repulsion	3718.78323429	Eh
Electronic Energy	-5797.12667039	Eh
One Electron Energy	-10256.76892216	Eh
Two Electron Energy	4459.64225177	Eh
Potential Energy	-4149.55984193	Eh
Kinetic Energy	2071.21640582	Eh
Virial Ratio	2.00344099
Dispersion correction	-0.027751496	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.35118	2.00285	1.65166
y	13.32997	-14.55992	-1.22995
z	-0.48995	-1.65191	-2.14185
μ [Debye]			7.55230

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2078.34343611	Eh
Final Single Point Energy	-2078.3711876
CPCM Dielectric	-0.05245813	Eh
Nuclear Repulsion	3718.78323429	Eh
Dispersion correction	-0.027751496	Eh

Report data

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