flazasulfuron_CONF118_water

Title:	flazasulfuron_CONF118_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428952
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_CONF118_water
S	-1.181555	0.858944	0.985249
F	-5.581668	-0.389808	1.308362
F	-3.850683	-0.943492	2.436950
F	-4.124461	1.103359	1.792961
O	-1.482939	0.526133	2.358467
O	-1.183498	2.245112	0.559772
O	-0.164957	-1.861538	1.103772
O	6.090368	-1.196989	-1.463928
O	3.513277	2.657602	-1.210463
N	0.323419	0.296311	0.604759
N	-1.659477	-0.258279	-1.301469
N	1.875962	-1.393883	0.257357
N	3.976995	-1.300077	-0.602818
N	2.671456	0.661227	-0.481239
C	-2.249194	-0.066140	-0.144373
C	-3.549953	-0.467312	0.145493
C	-4.220439	-1.157359	-0.858785
C	-4.270071	-0.174815	1.433049
C	-3.594880	-1.391984	-2.068312
C	0.622951	-1.038796	0.684816
C	-2.312932	-0.908195	-2.253320
C	2.881433	-0.631250	-0.300356
C	4.962619	-0.590792	-1.135278
C	3.670269	1.360257	-1.012553
C	4.873415	0.776564	-1.368251
C	6.203569	-2.604007	-1.256392
C	2.280440	3.269894	-0.836514
H	1.001629	0.908965	0.126739
H	-5.229230	-1.512859	-0.707659
H	-4.100190	-1.928938	-2.857197
H	-1.792210	-1.045636	-3.191289
H	2.080040	-2.381372	0.337314
H	5.684967	1.344357	-1.798703
H	6.112755	-2.864771	-0.202617
H	5.459891	-3.155681	-1.830226
H	7.196163	-2.872134	-1.606574
H	1.442138	2.867338	-1.405718
H	2.391717	4.323578	-1.075737
H	2.088970	3.170602	0.232109

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	1.808778
S1	N10	1.651144
S1	O6	1.449999
S1	O5	1.444757
F2	C18	1.334937
F3	C18	1.332129
F4	C18	1.335840
O7	C20	1.213766
O8	C26	1.426739
O8	C23	1.321856
O9	C27	1.426403
O9	C24	1.321711
N10	C20	1.370635
N10	H28	1.031415
N11	C21	1.324921
N11	C15	1.312842
N12	C22	1.379719
N12	C20	1.370710
N12	H32	1.011521
N13	C23	1.325916
N13	C22	1.318738
N14	C24	1.329874
N14	C22	1.321857
C15	C16	1.391738
C16	C18	1.503970
C16	C17	1.390788
C17	C19	1.381785
C17	H29	1.080222
C19	C21	1.382632
C19	H30	1.079814
C21	H31	1.081586
C23	C25	1.389927
C24	C25	1.383755
C25	H33	1.079951
C26	H34	1.089352
C26	H35	1.089351
C26	H36	1.086169
C27	H37	1.090319
C27	H39	1.090172
C27	H38	1.086214

Solvation input


CPCM Dielectric	-0.04844685Eh
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	-1850.43822046	Eh
Nuclear Repulsion	2869.15408246	Eh
Electronic Energy	-4719.59230292	Eh
One Electron Energy	-8250.53649150	Eh
Two Electron Energy	3530.94418858	Eh
Potential Energy	-3694.59824537	Eh
Kinetic Energy	1844.16002491	Eh
Virial Ratio	2.00340437
Dispersion correction	-0.020102469	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.69588	-32.38463	1.31125
y	-2.45538	0.91249	-1.54289
z	-18.58247	14.91171	-3.67076
μ [Debye]			10.65567

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1850.43822046	Eh
Final Single Point Energy	-1850.45832293
CPCM Dielectric	-0.04844685	Eh
Nuclear Repulsion	2869.15408246	Eh
Dispersion correction	-0.020102469	Eh

Report data

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