florasulam_CONF22_water

Title:	florasulam_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430353
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_CONF22_water
S	0.746966	0.414710	-2.183533
F	-3.112580	-3.372357	-0.465481
F	1.210029	-1.641755	0.746255
F	3.947875	1.509859	-1.335604
O	0.977447	1.816929	-1.914866
O	0.504107	-0.077916	-3.521352
O	-2.824316	1.532048	1.665022
N	-2.084511	-0.023954	0.230098
N	2.039276	-0.425547	-1.596360
N	-1.124447	0.739642	-0.293736
N	-1.163318	-1.295950	-1.297102
N	-3.853448	-0.528095	1.618436
C	-0.629556	-0.080933	-1.179303
C	-2.096849	-1.248643	-0.374925
C	2.556674	-0.071973	-0.331525
C	-2.973017	0.317239	1.215883
C	-3.063912	-2.162753	0.082287
C	2.149485	-0.697035	0.841187
C	3.533881	0.909752	-0.222234
C	-3.906472	-1.765830	1.063786
C	2.682635	-0.382230	2.072384
C	4.084450	1.265317	0.991523
C	3.652100	0.608241	2.134291
C	-3.739321	1.988696	2.669793
H	2.012181	-1.420247	-1.810544
H	-4.666675	-2.435327	1.444805
H	2.345095	-0.897150	2.961431
H	4.843189	2.034436	1.040930
H	4.079000	0.872272	3.091803
H	-4.764305	1.962415	2.303739
H	-3.451783	3.014189	2.877708
H	-3.652779	1.392100	3.576207

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	1.446174
S1	O5	1.446209
S1	N9	1.649506
S1	C13	1.774529
F2	C17	1.328744
F3	C18	1.335697
F4	C19	1.330831
O7	C16	1.303687
O7	C24	1.433641
N8	N10	1.333868
N8	C16	1.370266
N8	C14	1.366041
N9	C15	1.411568
N9	H25	1.017859
N10	C13	1.304795
N11	C13	1.332308
N11	C14	1.313061
N12	C20	1.357364
N12	C16	1.285223
C14	C17	1.407072
C15	C18	1.389877
C15	C19	1.389483
C17	C20	1.353069
C18	C21	1.378114
C19	C22	1.379405
C20	H26	1.082271
C21	H27	1.081425
C21	C23	1.387346
C22	H28	1.081513
C22	C23	1.387297
C23	H29	1.081104
C24	H30	1.088705
C24	H32	1.088578
C24	H31	1.085146

Solvation input


CPCM Dielectric	-0.04686049Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1659.35786736	Eh
Nuclear Repulsion	2371.36634358	Eh
Electronic Energy	-4030.72421094	Eh
One Electron Energy	-6994.45619992	Eh
Two Electron Energy	2963.73198898	Eh
Potential Energy	-3313.23090927	Eh
Kinetic Energy	1653.87304192	Eh
Virial Ratio	2.00331635
Dispersion correction	-0.015935457	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.73885	3.73937	-0.99948
y	7.96548	-8.72645	-0.76098
z	16.11482	-11.69489	4.41993
μ [Debye]			11.67951

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1659.35786736	Eh
Final Single Point Energy	-1659.37380281
CPCM Dielectric	-0.04686049	Eh
Nuclear Repulsion	2371.36634358	Eh
Dispersion correction	-0.015935457	Eh

Report data

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