flazasulfuron_CONF133_octanol

Title:	flazasulfuron_CONF133_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428963
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_CONF133_octanol
S	-1.120310	-0.123867	1.398577
F	-5.453935	1.063143	0.959060
F	-3.796877	0.650134	2.253217
F	-3.719575	2.324263	0.899674
O	-1.501249	-1.061770	2.426966
O	-1.022590	1.294731	1.678317
O	0.169746	-2.804309	0.771838
O	6.032545	-0.715333	-1.933925
O	3.134318	2.593860	-0.455370
N	0.353542	-0.523319	0.783703
N	-1.710852	-1.049783	-0.978544
N	2.032528	-1.862696	-0.078079
N	4.029555	-1.294734	-1.007437
N	2.561535	0.392503	-0.264757
C	-2.235689	-0.339045	-0.010747
C	-3.526680	0.186517	-0.044513
C	-4.276678	-0.084904	-1.181575
C	-4.121610	1.058149	1.026691
C	-3.730853	-0.844866	-2.200325
C	0.789158	-1.800810	0.515513
C	-2.436382	-1.306750	-2.057360
C	2.905068	-0.869026	-0.463493
C	4.888170	-0.357746	-1.383073
C	3.433059	1.322685	-0.642202
C	4.647205	1.002491	-1.224141
C	6.314006	-2.101592	-2.102747
C	1.889644	2.927410	0.154329
H	0.969173	0.247432	0.474744
H	-5.284326	0.292147	-1.284262
H	-4.300660	-1.069069	-3.090096
H	-1.962220	-1.896183	-2.831430
H	2.355204	-2.804329	-0.258973
H	5.357966	1.755685	-1.530947
H	7.297122	-2.145935	-2.563808
H	6.341297	-2.627099	-1.148368
H	5.589036	-2.584143	-2.757844
H	1.873230	4.011977	0.214123
H	1.811286	2.518948	1.162251
H	1.044104	2.596575	-0.449309

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	1.810129
S1	N10	1.646169
S1	O6	1.449215
S1	O5	1.443039
F2	C18	1.334050
F3	C18	1.332777
F4	C18	1.334470
O7	C20	1.206807
O8	C26	1.424582
O8	C23	1.319432
O9	C27	1.425553
O9	C24	1.319105
N10	C20	1.376107
N10	H28	1.033690
N11	C21	1.325243
N11	C15	1.310433
N12	C20	1.379185
N12	C22	1.377407
N12	H32	1.011689
N13	C23	1.325243
N13	C22	1.319687
N14	C24	1.329382
N14	C22	1.322485
C15	C16	1.394279
C16	C18	1.503716
C16	C17	1.388912
C17	C19	1.383228
C17	H29	1.080771
C19	C21	1.381822
C19	H30	1.080111
C21	H31	1.082333
C23	C25	1.390528
C24	C25	1.383954
C25	H33	1.080098
C26	H35	1.089836
C26	H36	1.089766
C26	H34	1.086766
C27	H38	1.090361
C27	H39	1.090307
C27	H37	1.086338

Solvation input


CPCM Dielectric	-0.04155792Eh
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	-1850.43871088	Eh
Nuclear Repulsion	2869.04831997	Eh
Electronic Energy	-4719.48703085	Eh
One Electron Energy	-8249.81431807	Eh
Two Electron Energy	3530.32728722	Eh
Potential Energy	-3694.61687128	Eh
Kinetic Energy	1844.17816039	Eh
Virial Ratio	2.00339476
Dispersion correction	-0.020070943	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.88941	-30.97871	0.91070
y	-5.04820	5.27645	0.22825
z	-17.25733	13.32763	-3.92970
μ [Debye]			10.26962

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1850.43871088	Eh
Final Single Point Energy	-1850.45878183
CPCM Dielectric	-0.04155792	Eh
Nuclear Repulsion	2869.04831997	Eh
Dispersion correction	-0.020070943	Eh

Report data

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