flupyrsulfuron_CONF14_water

Title:	flupyrsulfuron_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426338
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_CONF14_water
S	-1.856056	1.478934	-0.347506
F	1.079936	-2.622009	-1.910160
F	1.550466	-2.134858	0.129134
F	0.727407	-4.066195	-0.353100
O	-1.715647	1.974181	-1.701183
O	-2.919702	1.967227	0.502587
O	-5.087290	-0.524652	0.999284
O	-4.869607	0.326002	-1.064442
O	-0.917920	0.674344	2.300289
O	5.760079	0.517678	1.163849
O	3.131407	2.469984	-2.126112
N	-0.777817	-0.892805	-0.525000
N	-0.382683	1.739542	0.363180
N	1.266212	0.959440	1.809209
N	3.507475	0.731404	1.491772
N	2.178824	1.718833	-0.188363
C	-1.942082	-0.318325	-0.368574
C	-3.132081	-0.998383	-0.161849
C	-0.713207	-2.210477	-0.461246
C	-3.049559	-2.381294	-0.081975
C	-1.821066	-3.005518	-0.230485
C	-4.455067	-0.308476	-0.129010
C	0.671942	-2.769016	-0.647865
C	-0.070203	1.093737	1.541443
C	2.361469	1.145443	0.988166
C	4.576789	0.913095	0.727937
C	3.259761	1.897599	-0.942056
C	4.520528	1.506167	-0.527739
C	-6.388080	0.061790	1.148116
C	5.854151	-0.116325	2.437977
C	1.835053	2.876564	-2.561083
H	-3.936856	-2.974976	0.088120
H	-1.751544	-4.080800	-0.161020
H	1.466634	0.504607	2.690650
H	5.399285	1.652727	-1.138051
H	-6.343573	1.144007	1.036368
H	-7.088466	-0.355498	0.426636
H	-6.708684	-0.186031	2.154655
H	5.272282	-1.036616	2.472872
H	5.533887	0.544944	3.242132
H	6.906105	-0.353787	2.568474
H	1.161717	2.025649	-2.669158
H	1.397431	3.615734	-1.889703
H	1.982326	3.331975	-3.536099
H	0.416879	1.928511	-0.264452

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	1.799440
S1	N13	1.656448
S1	O5	1.448249
S1	O6	1.446524
F2	C23	1.334713
F3	C23	1.333300
F4	C23	1.331404
O7	C29	1.434615
O7	C22	1.311291
O8	C22	1.203926
O9	C24	1.212585
O10	C30	1.426258
O10	C26	1.321571
O11	C31	1.426549
O11	C27	1.321396
N12	C19	1.320795
N12	C17	1.307673
N13	C24	1.379497
N13	H45	1.033891
N14	C25	1.381411
N14	C24	1.369576
N14	H34	1.011919
N15	C26	1.326608
N15	C25	1.318475
N16	C27	1.329825
N16	C25	1.321498
C17	C18	1.386114
C18	C22	1.492428
C18	C20	1.387672
C19	C23	1.505135
C19	C21	1.383001
C20	C21	1.385967
C20	H32	1.081058
C21	H33	1.079764
C26	C28	1.389828
C27	C28	1.383622
C28	H35	1.079896
C29	H36	1.088881
C29	H37	1.088670
C29	H38	1.085045
C30	H39	1.089369
C30	H40	1.089271
C30	H41	1.086290
C31	H42	1.090467
C31	H43	1.090246
C31	H44	1.086161

Solvation input


CPCM Dielectric	-0.05626326Eh
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	-2078.34530560	Eh
Nuclear Repulsion	3643.35740855	Eh
Electronic Energy	-5721.70271415	Eh
One Electron Energy	-10106.74208681	Eh
Two Electron Energy	4385.03937266	Eh
Potential Energy	-4149.56769907	Eh
Kinetic Energy	2071.22239347	Eh
Virial Ratio	2.00343899
Dispersion correction	-0.025569871	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.32390	0.81413	1.13802
y	12.94352	-15.51105	-2.56753
z	6.61044	-5.54591	1.06452
μ [Debye]			7.63408

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2078.3453056	Eh
Final Single Point Energy	-2078.37087547
CPCM Dielectric	-0.05626326	Eh
Nuclear Repulsion	3643.35740855	Eh
Dispersion correction	-0.025569871	Eh

Report data

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