fomesafen_CONF6_gas

Title:	fomesafen_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363520
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H10ClF3N2O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
fomesafen_CONF6_gas
Cl	-1.309593	1.561699	-0.186955
S	3.419170	2.495994	0.530260
F	-6.709366	0.245441	-0.599958
F	-5.703563	-0.361754	-2.399297
F	-6.512943	-1.847655	-1.067144
O	-0.967090	-0.736081	1.633857
O	4.432068	-0.838350	2.188551
O	2.205359	2.022401	-0.090352
O	3.453744	3.688771	1.341163
O	4.703591	-0.667550	-0.820714
O	3.850920	-2.230351	-2.007847
N	4.001208	1.269204	1.533083
N	3.796539	-1.411900	-1.128000
C	2.539072	-0.578232	0.809998
C	0.172613	-0.943675	0.928321
C	2.559511	-1.281218	-0.387764
C	1.338204	-0.427591	1.473859
C	3.767907	-0.093693	1.522612
C	-2.151503	-0.723838	0.962955
C	0.199218	-1.649016	-0.268787
C	1.401656	-1.820177	-0.922883
C	-4.577687	-0.708284	-0.373988
C	-2.449562	0.306758	0.072218
C	-3.073921	-1.728072	1.191834
C	-3.661033	0.312390	-0.593441
C	-4.291161	-1.720073	0.529567
C	4.678222	2.643201	-0.719656
C	-5.883191	-0.672230	-1.111580
H	1.288924	0.118944	2.406151
H	-0.705084	-2.058155	-0.698438
H	1.434927	-2.362995	-1.856084
H	4.746418	1.557659	2.157377
H	-2.832710	-2.515639	1.893070
H	-3.873539	1.115481	-1.286251
H	-4.998071	-2.515571	0.716220
H	5.628812	2.889228	-0.252479
H	4.758302	1.715545	-1.277222
H	4.375958	3.455467	-1.379106

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C23	1.715103
S2	N12	1.688027
S2	O8	1.443186
S2	O9	1.442732
S2	C27	1.780217
F3	C28	1.336579
F4	C28	1.336741
F5	C28	1.334236
O6	C19	1.361284
O6	C15	1.356392
O7	C18	1.199624
O10	N13	1.212941
O11	N13	1.202892
N12	H32	1.014045
N12	C18	1.382761
N13	C16	1.447503
C14	C17	1.380394
C14	C18	1.500877
C14	C16	1.388971
C15	C17	1.386563
C15	C20	1.389705
C16	C21	1.384723
C17	H29	1.081803
C19	C23	1.394410
C19	C24	1.382652
C20	H30	1.081553
C20	C21	1.379491
C21	H31	1.080103
C22	C25	1.389313
C22	C28	1.499894
C22	C26	1.386444
C23	C25	1.382315
C24	H33	1.081747
C24	C26	1.385761
C25	H34	1.081711
C26	H35	1.080453
C27	H37	1.085283
C27	H38	1.089043
C27	H36	1.087384

Total SCF energy

	Value	Units
Total Energy	-2296.48673866	Eh
Nuclear Repulsion	3086.39384220	Eh
Electronic Energy	-5382.88058086	Eh
One Electron Energy	-9298.52496724	Eh
Two Electron Energy	3915.64438638	Eh
Potential Energy	-4586.23209957	Eh
Kinetic Energy	2289.74536091	Eh
Virial Ratio	2.00294416
Dispersion correction	-0.023025558	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.80854	-29.19711	-0.38857
y	0.88257	-0.93943	-0.05686
z	4.28357	-4.37855	-0.09498
μ [Debye]			1.02696

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2296.48673866	Eh
Final Single Point Energy	-2296.50976422
Nuclear Repulsion	3086.3938422	Eh
Dispersion correction	-0.023025558	Eh

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