flazasulfuron_CONF116_octanol

Title:	flazasulfuron_CONF116_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428975
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_CONF116_octanol
S	-1.345868	1.012871	-0.259051
F	-4.050336	0.776627	2.022634
F	-4.376922	1.531671	0.021341
F	-5.708267	0.081568	0.864210
O	-1.766167	1.825987	0.857321
O	-1.312062	1.561201	-1.599791
O	-0.293640	-0.589606	1.945155
O	3.696559	1.524587	-2.411052
O	6.336128	-0.920210	0.522634
N	0.194453	0.464089	0.001298
N	-1.631913	-1.477546	-0.896898
N	1.847093	-0.615826	1.225099
N	2.746090	0.447328	-0.636108
N	4.085699	-0.775250	0.871533
C	-2.301114	-0.521889	-0.297083
C	-3.588921	-0.671370	0.211574
C	-4.139272	-1.945400	0.120922
C	-4.423250	0.440760	0.790077
C	-3.423248	-2.966865	-0.473915
C	0.525304	-0.259796	1.114995
C	-2.174304	-2.680779	-0.995027
C	2.934352	-0.294320	0.441594
C	3.828170	0.764528	-1.340321
C	5.153840	-0.465604	0.150837
C	5.094672	0.327859	-0.989495
C	2.404236	2.015564	-2.757569
C	6.423749	-1.746059	1.680555
H	0.921434	0.652220	-0.699805
H	-5.127208	-2.150457	0.506898
H	-3.836232	-3.962265	-0.546325
H	-1.590665	-3.438662	-1.501407
H	2.059493	-1.173547	2.042044
H	5.973989	0.585539	-1.561336
H	2.554341	2.643415	-3.631884
H	1.720833	1.206754	-3.019776
H	1.974315	2.621710	-1.959329
H	6.081889	-1.226409	2.575695
H	7.478009	-1.987598	1.788440
H	5.855233	-2.668661	1.561783

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	1.808156
S1	N10	1.655757
S1	O6	1.448928
S1	O5	1.443640
F2	C18	1.330815
F3	C18	1.335361
F4	C18	1.336332
O7	C20	1.211862
O8	C26	1.425213
O8	C23	1.319650
O9	C27	1.424951
O9	C24	1.320115
N10	C20	1.368866
N10	H28	1.027346
N11	C21	1.323475
N11	C15	1.311826
N12	C22	1.378179
N12	C20	1.373319
N12	H32	1.011714
N13	C23	1.329447
N13	C22	1.321713
N14	C24	1.325220
N14	C22	1.319750
C15	C16	1.392668
C16	C18	1.505856
C16	C17	1.390775
C17	C19	1.381996
C17	H29	1.080298
C19	C21	1.383208
C19	H30	1.080102
C21	H31	1.082332
C23	C25	1.384842
C24	C25	1.390482
C25	H33	1.080092
C26	H35	1.090856
C26	H36	1.090611
C26	H34	1.086810
C27	H39	1.090189
C27	H37	1.090037
C27	H38	1.086943

Solvation input


CPCM Dielectric	-0.03929155Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1850.43961530	Eh
Nuclear Repulsion	2859.32234108	Eh
Electronic Energy	-4709.76195638	Eh
One Electron Energy	-8230.78306936	Eh
Two Electron Energy	3521.02111298	Eh
Potential Energy	-3694.60025282	Eh
Kinetic Energy	1844.16063753	Eh
Virial Ratio	2.00340479
Dispersion correction	-0.019913249	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.92759	-34.29189	1.63569
y	-10.54755	7.32957	-3.21798
z	-7.10077	6.30409	-0.79668
μ [Debye]			9.39625

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1850.4396153	Eh
Final Single Point Energy	-1850.45952855
CPCM Dielectric	-0.03929155	Eh
Nuclear Repulsion	2859.32234108	Eh
Dispersion correction	-0.019913249	Eh

Report data

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