florasulam_CONF24_octanol

Title:	florasulam_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430376
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_CONF24_octanol
S	0.984709	1.640302	0.968004
F	-2.632582	-2.293431	2.835575
F	1.252648	-1.866778	-0.009662
F	4.166121	1.755599	-0.430956
O	0.928769	2.240748	2.281238
O	1.133267	2.420770	-0.238154
O	-3.569745	0.439226	-1.676204
N	-2.283587	-0.013586	0.105663
N	2.192972	0.531999	1.003681
N	-1.323623	0.863805	-0.201969
N	-0.832603	-0.209593	1.731344
N	-4.275930	-1.136309	-0.156433
C	-0.506642	0.692735	0.802194
C	-1.976943	-0.660996	1.271788
C	2.688031	-0.034429	-0.185646
C	-3.434698	-0.266440	-0.589234
C	-2.901205	-1.622996	1.720195
C	2.229679	-1.250678	-0.678179
C	3.703565	0.597762	-0.894146
C	-4.023055	-1.819590	0.988167
C	2.753669	-1.833670	-1.812038
C	4.246867	0.054651	-2.039817
C	3.764755	-1.166363	-2.487801
C	-4.749479	0.228353	-2.460591
H	2.240989	-0.021748	1.854667
H	-4.768279	-2.542090	1.296462
H	2.377088	-2.786605	-2.158439
H	5.037493	0.572739	-2.565699
H	4.187438	-1.608472	-3.379604
H	-5.646972	0.467256	-1.891315
H	-4.803119	-0.799067	-2.819047
H	-4.660695	0.905445	-3.304762

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	1.445077
S1	O6	1.444305
S1	N9	1.639972
S1	C13	1.774684
F2	C17	1.328802
F3	C18	1.334573
F4	C19	1.330071
O7	C24	1.432307
O7	C16	1.302960
N8	N10	1.336407
N8	C14	1.368582
N8	C16	1.368164
N9	H25	1.016424
N9	C15	1.407275
N10	C13	1.305782
N11	C13	1.335577
N11	C14	1.313191
N12	C20	1.356808
N12	C16	1.285169
C14	C17	1.407399
C15	C18	1.389941
C15	C19	1.390305
C17	C20	1.353906
C18	C21	1.378434
C19	C22	1.379387
C20	H26	1.082779
C21	C23	1.387173
C21	H27	1.081615
C22	H28	1.081692
C22	C23	1.387082
C23	H29	1.081404
C24	H32	1.085800
C24	H30	1.089332
C24	H31	1.089477

Solvation input


CPCM Dielectric	-0.03899476Eh
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	-1659.35545554	Eh
Nuclear Repulsion	2346.41739039	Eh
Electronic Energy	-4005.77284593	Eh
One Electron Energy	-6944.64526857	Eh
Two Electron Energy	2938.87242264	Eh
Potential Energy	-3313.21152344	Eh
Kinetic Energy	1653.85606790	Eh
Virial Ratio	2.00332519
Dispersion correction	-0.015427076	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.12518	6.69929	-1.42589
y	-3.17192	0.12498	-3.04694
z	-14.76096	12.64085	-2.12011
μ [Debye]			10.10725

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1659.35545554	Eh
Final Single Point Energy	-1659.37088262
CPCM Dielectric	-0.03899476	Eh
Nuclear Repulsion	2346.41739039	Eh
Dispersion correction	-0.015427076	Eh

Report data

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