florasulam_CONF19_water

Title:	florasulam_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430356
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_CONF19_water
S	1.244509	0.655505	1.835763
F	-3.950581	2.239857	0.174011
F	4.362616	-0.261378	0.465166
F	0.469075	1.263515	-1.611711
O	1.826108	-0.631965	2.143327
O	1.090064	1.687545	2.836170
O	-2.092015	-2.716088	-0.628202
N	-1.842380	-0.640357	0.169823
N	2.118091	1.319079	0.600543
N	-0.612853	-0.844355	0.643276
N	-1.280826	1.287094	1.048089
N	-3.817330	-1.206485	-0.872923
C	-0.354227	0.335206	1.139174
C	-2.235014	0.643904	0.413948
C	2.392788	0.514198	-0.525491
C	-2.642700	-1.545217	-0.475687
C	-3.521037	0.999649	-0.031970
C	3.528188	-0.286186	-0.570044
C	1.558019	0.490226	-1.637340
C	-4.264194	0.057250	-0.657625
C	3.818607	-1.088136	-1.654248
C	1.815095	-0.288103	-2.743791
C	2.952612	-1.082331	-2.736956
C	-2.842682	-3.727436	-1.311516
H	1.885548	2.293549	0.418983
H	-5.259715	0.285927	-1.015026
H	4.710207	-1.700045	-1.652860
H	1.139995	-0.275378	-3.588178
H	3.169989	-1.705537	-3.592868
H	-3.751623	-3.972198	-0.765655
H	-2.191295	-4.594219	-1.346739
H	-3.089641	-3.412999	-2.323821

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	N9	1.652042
S1	O6	1.445605
S1	O5	1.445833
S1	C13	1.773072
F2	C17	1.328553
F3	C18	1.329867
F4	C19	1.335826
O7	C16	1.302864
O7	C24	1.432914
N8	C14	1.364949
N8	N10	1.333233
N8	C16	1.369659
N9	H25	1.018151
N9	C15	1.411115
N10	C13	1.305437
N11	C13	1.331530
N11	C14	1.313888
N12	C16	1.285415
N12	C20	1.357596
C14	C17	1.406859
C15	C19	1.390547
C15	C18	1.389868
C17	C20	1.353456
C18	C21	1.379480
C19	C22	1.376996
C20	H26	1.082169
C21	H27	1.081381
C21	C23	1.386448
C22	H28	1.081162
C22	C23	1.387368
C23	H29	1.080844
C24	H30	1.088139
C24	H31	1.084831
C24	H32	1.088403

Solvation input


CPCM Dielectric	-0.04732679Eh
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	-1659.35742766	Eh
Nuclear Repulsion	2393.05961670	Eh
Electronic Energy	-4052.41704435	Eh
One Electron Energy	-7037.75702156	Eh
Two Electron Energy	2985.33997721	Eh
Potential Energy	-3313.25205142	Eh
Kinetic Energy	1653.89462376	Eh
Virial Ratio	2.00330299
Dispersion correction	-0.016487360	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.95103	2.13208	-1.81895
y	-15.07958	13.44458	-1.63500
z	-11.93728	7.71449	-4.22279
μ [Debye]			12.40381

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1659.35742766	Eh
Final Single Point Energy	-1659.37391502
CPCM Dielectric	-0.04732679	Eh
Nuclear Repulsion	2393.0596167	Eh
Dispersion correction	-0.016487360	Eh

Report data

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