flupyrsulfuron_CONF25_water

Title:	flupyrsulfuron_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426326
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_CONF25_water
S	-1.741707	1.178359	-0.756606
F	0.781434	-3.364324	-1.622916
F	1.388897	-2.627905	0.301492
F	0.357515	-4.510835	0.147905
O	-1.531478	1.373852	-2.175875
O	-2.795397	1.891928	-0.068237
O	-5.034038	-0.226838	1.042486
O	-4.903877	0.102573	-1.171524
O	-0.917975	0.847974	2.016171
O	5.819154	1.583527	1.566888
O	3.377746	2.263288	-2.321661
N	-0.849203	-1.266987	-0.499740
N	-0.278698	1.502365	-0.060820
N	1.273470	1.247210	1.650691
N	3.540146	1.416739	1.616300
N	2.307100	1.759212	-0.365898
C	-1.955562	-0.572663	-0.419280
C	-3.189779	-1.096981	-0.067211
C	-0.896377	-2.554492	-0.207176
C	-3.220697	-2.445884	0.255642
C	-2.057083	-3.193796	0.189241
C	-4.463003	-0.318819	-0.133877
C	0.418500	-3.274494	-0.341611
C	-0.034925	1.179042	1.252878
C	2.421267	1.488552	0.922240
C	4.657737	1.643260	0.939145
C	3.436209	1.986487	-1.031125
C	4.675395	1.944085	-0.417479
C	-6.299944	0.444323	1.109979
C	5.841131	1.264384	2.956517
C	2.104906	2.301748	-2.963500
H	-4.147553	-2.918012	0.550602
H	-2.077248	-4.243171	0.442314
H	1.421452	1.029594	2.627608
H	5.592774	2.128576	-0.956562
H	-6.218094	1.470859	0.756904
H	-7.053429	-0.086610	0.530991
H	-6.577620	0.442526	2.158441
H	5.422133	0.277658	3.149601
H	5.307411	2.006062	3.549327
H	6.889583	1.268167	3.240421
H	2.306832	2.547833	-4.001730
H	1.605987	1.333254	-2.923998
H	1.462137	3.072215	-2.537782
H	0.542196	1.657494	-0.666586

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	1.795996
S1	N13	1.652118
S1	O5	1.448012
S1	O6	1.446822
F2	C23	1.334741
F3	C23	1.331664
F4	C23	1.331121
O7	C29	1.434409
O7	C22	1.310867
O8	C22	1.203600
O9	C24	1.213260
O10	C30	1.425975
O10	C26	1.321559
O11	C31	1.426029
O11	C27	1.321181
N12	C19	1.321169
N12	C17	1.308660
N13	C24	1.374687
N13	H45	1.031932
N14	C25	1.380697
N14	C24	1.369233
N14	H34	1.011742
N15	C26	1.326220
N15	C25	1.318623
N16	C27	1.330063
N16	C25	1.321208
C17	C18	1.386418
C18	C22	1.493680
C18	C20	1.387346
C19	C23	1.505117
C19	C21	1.383147
C20	C21	1.384839
C20	H32	1.081188
C21	H33	1.079648
C26	C28	1.389689
C27	C28	1.383453
C28	H35	1.079922
C29	H36	1.088640
C29	H37	1.088511
C29	H38	1.084610
C30	H39	1.089252
C30	H40	1.089205
C30	H41	1.086217
C31	H43	1.090166
C31	H44	1.089957
C31	H42	1.085934

Solvation input


CPCM Dielectric	-0.05586316Eh
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	-2078.34611585	Eh
Nuclear Repulsion	3583.39249537	Eh
Electronic Energy	-5661.73861122	Eh
One Electron Energy	-9986.88531382	Eh
Two Electron Energy	4325.14670260	Eh
Potential Energy	-4149.58101954	Eh
Kinetic Energy	2071.23490369	Eh
Virial Ratio	2.00343332
Dispersion correction	-0.024256649	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.80448	-0.75838	1.04610
y	18.65837	-20.41061	-1.75223
z	6.68244	-4.84312	1.83932
μ [Debye]			6.98312

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2078.34611585	Eh
Final Single Point Energy	-2078.3703725
CPCM Dielectric	-0.05586316	Eh
Nuclear Repulsion	3583.39249537	Eh
Dispersion correction	-0.024256649	Eh

Report data

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