florasulam_CONF25_gas

Title:	florasulam_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430399
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_CONF25_gas
S	0.720823	0.717711	-1.887982
F	-2.829134	-3.395719	-0.156114
F	1.472221	-1.718111	0.860340
F	4.014419	1.495430	-1.382067
O	1.066752	2.028241	-1.409986
O	0.377731	0.417953	-3.252033
O	-3.333066	1.652481	1.572741
N	-2.259078	0.102987	0.348586
N	1.956240	-0.310825	-1.476458
N	-1.334619	0.938254	-0.135809
N	-1.033221	-1.148945	-0.962927
N	-4.099256	-0.512324	1.591182
C	-0.645391	0.134490	-0.904188
C	-2.064543	-1.161489	-0.154070
C	2.692181	-0.099130	-0.299212
C	-3.281125	0.400144	1.207457
C	-2.970280	-2.153693	0.283154
C	2.447997	-0.807877	0.872011
C	3.728337	0.830770	-0.274077
C	-3.952092	-1.785069	1.140669
C	3.184151	-0.617397	2.022643
C	4.473890	1.062071	0.865010
C	4.194425	0.331718	2.008673
C	-4.384331	2.029012	2.456144
H	1.815165	-1.264594	-1.785630
H	-4.670813	-2.509496	1.501475
H	2.964056	-1.196948	2.908105
H	5.266954	1.796240	0.846075
H	4.776843	0.501328	2.903422
H	-4.316457	1.492465	3.402057
H	-5.360761	1.838919	2.011446
H	-4.254264	3.093551	2.623123

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	1.438125
S1	O5	1.437232
S1	N9	1.659365
S1	C13	1.781723
F2	C17	1.324956
F3	C18	1.334467
F4	C19	1.323351
O7	C16	1.305557
O7	C24	1.423845
N8	C14	1.374557
N8	C16	1.367678
N8	N10	1.336762
N9	C15	1.404397
N9	H25	1.012504
N10	C13	1.308235
N11	C13	1.342039
N11	C14	1.310737
N12	C20	1.358123
N12	C16	1.284204
C14	C17	1.412796
C15	C18	1.390580
C15	C19	1.392467
C17	C20	1.354685
C18	C21	1.379188
C19	C22	1.380894
C20	H26	1.082375
C21	C23	1.386242
C21	H27	1.080909
C22	C23	1.385453
C22	H28	1.080885
C23	H29	1.080997
C24	H31	1.089636
C24	H30	1.089606
C24	H32	1.085377

Total SCF energy

	Value	Units
Total Energy	-1659.32857572	Eh
Nuclear Repulsion	2344.75240562	Eh
Electronic Energy	-4004.08098134	Eh
One Electron Energy	-6940.68897347	Eh
Two Electron Energy	2936.60799213	Eh
Potential Energy	-3313.20195948	Eh
Kinetic Energy	1653.87338375	Eh
Virial Ratio	2.00329843
Dispersion correction	-0.015392010	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.90632	5.14302	-0.76330
y	7.05909	-7.60933	-0.55023
z	14.23784	-11.60588	2.63196
μ [Debye]			7.10459

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1659.32857572	Eh
Final Single Point Energy	-1659.34396773
Nuclear Repulsion	2344.75240562	Eh
Dispersion correction	-0.015392010	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License