florasulam_CONF5_octanol

Title:	florasulam_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430358
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H8F3N5O3S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
florasulam_CONF5_octanol
S	0.873472	1.967182	-0.644598
F	-1.960300	-2.823909	-1.826551
F	0.833922	-0.880796	1.566911
F	4.220717	0.960610	-1.069852
O	0.481413	3.270910	-0.163007
O	1.411695	1.754396	-1.967275
O	-3.868847	0.815275	1.611160
N	-2.295039	0.122269	0.170212
N	1.961877	1.370880	0.444478
N	-1.514501	1.195486	0.312934
N	-0.602686	-0.260792	-1.163967
N	-4.127273	-1.214892	0.561567
C	-0.538180	0.898593	-0.503966
C	-1.739639	-0.753924	-0.721470
C	2.497812	0.081996	0.243347
C	-3.486588	-0.126055	0.796175
C	-2.457877	-1.939419	-0.968658
C	1.926860	-1.049222	0.817023
C	3.638384	-0.105178	-0.528633
C	-3.627698	-2.124748	-0.311675
C	2.447123	-2.312625	0.644349
C	4.184165	-1.355293	-0.737768
C	3.579790	-2.452981	-0.144603
C	-5.105453	0.629367	2.308996
H	1.766541	1.642607	1.405165
H	-4.214235	-3.021871	-0.465165
H	1.974440	-3.166474	1.110521
H	5.070986	-1.464762	-1.347267
H	3.999733	-3.437402	-0.299042
H	-5.066982	-0.253630	2.945720
H	-5.939444	0.546469	1.613314
H	-5.227463	1.517265	2.921938

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	O5	1.444073
S1	O6	1.443758
S1	N9	1.651147
S1	C13	1.776069
F2	C17	1.328866
F3	C18	1.336119
F4	C19	1.329637
O7	C16	1.302469
O7	C24	1.432037
N8	C16	1.368679
N8	N10	1.334692
N8	C14	1.367947
N9	C15	1.410284
N9	H25	1.017306
N10	C13	1.307162
N11	C14	1.315920
N11	C13	1.335641
N12	C16	1.284945
N12	C20	1.356453
C14	C17	1.407965
C15	C19	1.389925
C15	C18	1.390951
C17	C20	1.354420
C18	C21	1.377199
C19	C22	1.380001
C20	H26	1.082781
C21	C23	1.387472
C21	H27	1.081575
C22	C23	1.386374
C22	H28	1.081630
C23	H29	1.081336
C24	H32	1.085793
C24	H31	1.089214
C24	H30	1.089303

Solvation input


CPCM Dielectric	-0.04000133Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
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	-1659.35482247	Eh
Nuclear Repulsion	2379.77608880	Eh
Electronic Energy	-4039.13091127	Eh
One Electron Energy	-7011.34464292	Eh
Two Electron Energy	2972.21373164	Eh
Potential Energy	-3313.19987007	Eh
Kinetic Energy	1653.84504760	Eh
Virial Ratio	2.00333149
Dispersion correction	-0.016288025	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.73963	7.98046	-1.75918
y	-4.40435	1.41596	-2.98839
z	9.05372	-6.62655	2.42717
μ [Debye]			10.75885

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1659.35482247	Eh
Final Single Point Energy	-1659.37111049
CPCM Dielectric	-0.04000133	Eh
Nuclear Repulsion	2379.7760888	Eh
Dispersion correction	-0.016288025	Eh

Report data

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