flazasulfuron_CONF144_octanol

Title:	flazasulfuron_CONF144_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428955
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_CONF144_octanol
S	-1.531329	1.227035	-0.693454
F	-3.223005	1.413470	2.489666
F	-4.165808	1.468745	0.552030
F	-4.946174	0.198700	2.093740
O	-1.372727	2.252098	0.317339
O	-2.447443	1.395101	-1.794822
O	-0.467510	-0.226908	-3.168163
O	5.638061	-1.813707	-0.720410
O	3.155683	1.233250	1.751228
N	-0.005036	0.956537	-1.258849
N	-1.139770	-1.314860	-0.222533
N	1.578592	-0.423205	-2.248869
N	3.610353	-1.110200	-1.493361
N	2.355532	0.435479	-0.232649
C	-1.918500	-0.329054	0.152918
C	-2.929310	-0.458841	1.102835
C	-3.084126	-1.714703	1.676560
C	-3.816899	0.665925	1.557958
C	-2.263016	-2.756390	1.284092
C	0.293907	0.073181	-2.282126
C	-1.301836	-2.512265	0.321157
C	2.551108	-0.354759	-1.274745
C	4.557245	-1.072221	-0.566707
C	3.311349	0.463831	0.690852
C	4.468398	-0.287971	0.578359
C	5.744707	-2.645108	-1.872928
C	1.957299	1.993704	1.883659
H	0.749928	1.076873	-0.561596
H	-3.839861	-1.891026	2.429072
H	-2.369818	-3.739366	1.719040
H	-0.638280	-3.295028	-0.022580
H	1.803656	-1.029777	-3.026756
H	5.245904	-0.267791	1.327957
H	5.758731	-2.060368	-2.792882
H	6.690789	-3.169805	-1.768459
H	4.934714	-3.372775	-1.922488
H	1.080703	1.350148	1.969794
H	1.826335	2.692791	1.057279
H	2.067226	2.556983	2.806465

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	1.813191
S1	N10	1.649973
S1	O5	1.448313
S1	O6	1.442402
F2	C18	1.334022
F3	C18	1.333472
F4	C18	1.334400
O7	C20	1.206180
O8	C26	1.425096
O8	C23	1.319693
O9	C27	1.425466
O9	C24	1.319331
N10	C20	1.384478
N10	H28	1.034704
N11	C21	1.325007
N11	C15	1.311182
N12	C22	1.378184
N12	C20	1.377650
N12	H32	1.011776
N13	C23	1.325419
N13	C22	1.319274
N14	C24	1.329377
N14	C22	1.322380
C15	C16	1.393170
C16	C18	1.503346
C16	C17	1.389359
C17	C19	1.383244
C17	H29	1.080972
C19	C21	1.382284
C19	H30	1.080198
C21	H31	1.082211
C23	C25	1.390726
C24	C25	1.384422
C25	H33	1.080194
C26	H34	1.090153
C26	H36	1.089974
C26	H35	1.086873
C27	H37	1.090873
C27	H38	1.090311
C27	H39	1.086710

Solvation input


CPCM Dielectric	-0.04289023Eh
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	-1850.43776372	Eh
Nuclear Repulsion	2912.83010268	Eh
Electronic Energy	-4763.26786639	Eh
One Electron Energy	-8336.91024057	Eh
Two Electron Energy	3573.64237418	Eh
Potential Energy	-3694.60312966	Eh
Kinetic Energy	1844.16536595	Eh
Virial Ratio	2.00340121
Dispersion correction	-0.021104237	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.59670	-31.11597	2.48073
y	-13.40738	9.97360	-3.43379
z	-3.29041	5.46536	2.17495
μ [Debye]			12.10369

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1850.43776372	Eh
Final Single Point Energy	-1850.45886796
CPCM Dielectric	-0.04289023	Eh
Nuclear Repulsion	2912.83010268	Eh
Dispersion correction	-0.021104237	Eh

Report data

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