flupyrsulfuron_CONF23_water

Title:	flupyrsulfuron_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426328
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_CONF23_water
S	-1.840089	1.525846	-0.413419
F	1.100129	-2.755999	-1.569450
F	1.569040	-1.983122	0.380406
F	0.758210	-3.967758	0.176674
O	-1.721994	1.903154	-1.806421
O	-2.874618	2.096936	0.419286
O	-5.214546	-0.541577	0.855421
O	-4.753630	0.434002	-1.108630
O	-0.886698	1.023900	2.302543
O	5.823628	1.018036	1.335604
O	3.175016	1.975125	-2.355129
N	-0.763106	-0.849323	-0.355158
N	-0.349418	1.833179	0.243300
N	1.295230	1.272811	1.792778
N	3.552728	1.134175	1.568639
N	2.217723	1.653901	-0.305308
C	-1.932728	-0.269203	-0.290892
C	-3.128623	-0.940615	-0.084198
C	-0.695854	-2.158114	-0.192970
C	-3.044078	-2.313007	0.103376
C	-1.809214	-2.940350	0.051124
C	-4.450131	-0.257437	-0.170802
C	0.694639	-2.725159	-0.297756
C	-0.039787	1.347682	1.497609
C	2.399473	1.358353	0.969238
C	4.631283	1.215580	0.801073
C	3.305587	1.709315	-1.067296
C	4.574987	1.499135	-0.558356
C	-6.537531	0.011974	0.867921
C	5.921528	0.744112	2.731813
C	1.866763	2.161190	-2.892310
H	-3.934886	-2.899451	0.279064
H	-1.740289	-4.007510	0.200326
H	1.492131	0.983556	2.742441
H	5.459923	1.553898	-1.174687
H	-6.506663	1.099955	0.839807
H	-7.124692	-0.362139	0.031393
H	-6.983397	-0.313795	1.801323
H	6.983121	0.633926	2.933928
H	5.408760	-0.179084	2.998600
H	5.526643	1.563429	3.331240
H	1.242013	1.279326	-2.746139
H	1.378287	3.039058	-2.467834
H	2.006674	2.318028	-3.958168
H	0.445574	1.896577	-0.413002

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	1.801609
S1	N13	1.657659
S1	O5	1.448020
S1	O6	1.445611
F2	C23	1.335133
F3	C23	1.332329
F4	C23	1.331607
O7	C29	1.434177
O7	C22	1.310801
O8	C22	1.204044
O9	C24	1.212440
O10	C30	1.426190
O10	C26	1.321527
O11	C31	1.426432
O11	C27	1.321445
N12	C19	1.320516
N12	C17	1.307167
N13	C24	1.380170
N13	H45	1.032843
N14	C25	1.380177
N14	C24	1.369307
N14	H34	1.012076
N15	C26	1.326298
N15	C25	1.318914
N16	C27	1.329340
N16	C25	1.320927
C17	C18	1.386968
C18	C22	1.490173
C18	C20	1.387729
C19	C23	1.505321
C19	C21	1.382406
C20	C21	1.386066
C20	H32	1.080889
C21	H33	1.079742
C26	C28	1.389827
C27	C28	1.383681
C28	H35	1.079803
C29	H36	1.088782
C29	H37	1.088346
C29	H38	1.084510
C30	H41	1.089278
C30	H40	1.089219
C30	H39	1.086265
C31	H43	1.090615
C31	H42	1.090579
C31	H44	1.086382

Solvation input


CPCM Dielectric	-0.05711121Eh
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	-2078.34559244	Eh
Nuclear Repulsion	3638.55850720	Eh
Electronic Energy	-5716.90409963	Eh
One Electron Energy	-10097.17054445	Eh
Two Electron Energy	4380.26644482	Eh
Potential Energy	-4149.58048367	Eh
Kinetic Energy	2071.23489123	Eh
Virial Ratio	2.00343307
Dispersion correction	-0.025462276	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00580	0.96907	0.96328
y	12.82200	-15.52042	-2.69843
z	4.52333	-3.45589	1.06743
μ [Debye]			7.77176

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2078.34559244	Eh
Final Single Point Energy	-2078.37105471
CPCM Dielectric	-0.05711121	Eh
Nuclear Repulsion	3638.5585072	Eh
Dispersion correction	-0.025462276	Eh

Report data

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