florasulam_CONF53_octanol

Title:	florasulam_CONF53_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430357
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_CONF53_octanol
S	1.020019	1.266324	1.162951
F	-3.445755	-1.784148	2.916059
F	1.054208	-0.552093	-2.153680
F	4.335379	1.331664	0.581433
O	1.813051	0.386579	1.990368
O	0.669131	2.600787	1.592856
O	-3.183452	0.207906	-2.048379
N	-2.285534	-0.098585	-0.013949
N	1.747783	1.380727	-0.292751
N	-1.155503	0.564115	-0.271477
N	-1.141931	-0.230804	1.848097
N	-4.372250	-0.961164	-0.464860
C	-0.531911	0.442291	0.869870
C	-2.271461	-0.575359	1.267940
C	2.655932	0.412075	-0.754616
C	-3.339544	-0.306791	-0.861000
C	-3.408072	-1.296696	1.681186
C	2.305015	-0.547770	-1.696466
C	3.972451	0.408460	-0.305529
C	-4.420149	-1.457998	0.795765
C	3.206004	-1.475079	-2.176966
C	4.902208	-0.505576	-0.754380
C	4.505199	-1.445667	-1.693810
C	-4.246011	0.028086	-2.990514
H	1.381351	2.074762	-0.936690
H	-5.316320	-1.999831	1.071417
H	2.894739	-2.205798	-2.911344
H	5.917456	-0.476371	-0.382415
H	5.223399	-2.167040	-2.059055
H	-3.911073	0.513983	-3.901931
H	-5.164360	0.498220	-2.640323
H	-4.425612	-1.029138	-3.183283

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	O6	1.445245
S1	N9	1.631501
S1	O5	1.444808
S1	C13	1.781408
F2	C17	1.328134
F3	C18	1.331759
F4	C19	1.330686
O7	C24	1.431428
O7	C16	1.303513
N8	N10	1.335089
N8	C16	1.368131
N8	C14	1.367754
N9	C15	1.405824
N9	H25	1.015192
N10	C13	1.306285
N11	C13	1.334957
N11	C14	1.315727
N12	C16	1.285151
N12	C20	1.355844
C14	C17	1.408185
C15	C19	1.391012
C15	C18	1.389794
C17	C20	1.354359
C18	C21	1.379334
C19	C22	1.378904
C20	H26	1.082908
C21	H27	1.081733
C21	C23	1.386439
C22	H28	1.081637
C22	C23	1.387053
C23	H29	1.081478
C24	H30	1.085799
C24	H31	1.089507
C24	H32	1.089559

Solvation input


CPCM Dielectric	-0.03941949Eh
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	-1659.35334092	Eh
Nuclear Repulsion	2328.19414624	Eh
Electronic Energy	-3987.54748715	Eh
One Electron Energy	-6908.30497434	Eh
Two Electron Energy	2920.75748719	Eh
Potential Energy	-3313.20382394	Eh
Kinetic Energy	1653.85048302	Eh
Virial Ratio	2.00332730
Dispersion correction	-0.015013951	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.99146	3.52523	-1.46622
y	-3.56410	2.08265	-1.48145
z	-15.32564	11.46317	-3.86247
μ [Debye]			11.15591

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1659.35334092	Eh
Final Single Point Energy	-1659.36835487
CPCM Dielectric	-0.03941949	Eh
Nuclear Repulsion	2328.19414624	Eh
Dispersion correction	-0.015013951	Eh

Report data

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