fomesafen_CONF7_water

Title:	fomesafen_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467313
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C15H9ClF3N2O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
fomesafen_CONF7_water
Cl	-2.843838	3.332840	0.920986
S	2.004683	-2.305682	-0.019766
F	-4.916894	-1.812323	0.986488
F	-5.933131	-0.732734	-0.565763
F	-4.629669	-2.366950	-1.069601
O	-0.494526	2.335005	-0.399543
O	3.484007	-0.099076	2.607358
O	0.552417	-2.486493	0.135394
O	2.410388	-1.576938	-1.235034
O	5.662693	1.696836	-0.673629
O	5.153539	-0.207347	0.142464
N	2.653543	-1.766781	1.348504
N	4.857090	0.899572	-0.247953
C	2.563130	0.572929	0.571201
C	0.811055	1.954786	-0.317681
C	3.465225	1.282632	-0.216158
C	1.228984	0.941048	0.534148
C	2.955700	-0.493887	1.565737
C	-1.484107	1.403759	-0.377686
C	1.718101	2.656806	-1.098309
C	3.054895	2.323504	-1.036664
C	-3.621265	-0.367076	-0.336384
C	-2.690461	1.770268	0.213362
C	-1.359374	0.150824	-0.957743
C	-3.758451	0.894317	0.230577
C	-2.421361	-0.736587	-0.926951
C	2.721319	-3.925906	-0.117358
C	-4.771441	-1.320384	-0.253126
H	0.516298	0.426132	1.166360
H	1.380387	3.445366	-1.756571
H	3.761771	2.853433	-1.658512
H	-0.432629	-0.145235	-1.431428
H	-4.685093	1.203971	0.695677
H	-2.293391	-1.709453	-1.379764
H	2.456985	-4.499656	0.767782
H	2.325783	-4.419293	-1.004091
H	3.802980	-3.844379	-0.195063

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
Cl1	C23	1.722175
S2	N12	1.607357
S2	C27	1.774322
S2	O9	1.473954
S2	O8	1.471681
F3	C28	1.341568
F4	C28	1.338879
F5	C28	1.334927
O6	C15	1.362281
O6	C19	1.359032
O7	C18	1.232866
O10	N13	1.210713
O11	N13	1.210610
N12	C18	1.326178
N13	C16	1.443965
C14	C17	1.384496
C14	C16	1.391901
C14	C18	1.510400
C15	C17	1.388504
C15	C20	1.387424
C16	C21	1.387449
C17	H29	1.082937
C19	C24	1.386315
C19	C23	1.392464
C20	C21	1.379097
C20	H30	1.081289
C21	H31	1.080367
C22	C28	1.496206
C22	C26	1.387472
C22	C25	1.389740
C23	C25	1.381372
C24	H32	1.082074
C24	C26	1.384291
C25	H33	1.082067
C26	H34	1.080687
C27	H37	1.087509
C27	H36	1.089117
C27	H35	1.087444

Solvation input


CPCM Dielectric	-0.11916256Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
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	-2296.05155471	Eh
Nuclear Repulsion	3095.82142213	Eh
Electronic Energy	-5391.87297685	Eh
One Electron Energy	-9345.60535402	Eh
Two Electron Energy	3953.73237717	Eh
Potential Energy	-4585.31241293	Eh
Kinetic Energy	2289.26085821	Eh
Virial Ratio	2.00296633

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	24.49380	-29.50427	-5.01047
y	-6.26109	7.87625	1.61516
z	-5.21122	2.41361	-2.79762
μ [Debye]			15.15308

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2296.05155471	Eh
Dispersion correction	-0.0225759	Eh
Final Single Point Energy	-2296.07413062	Eh
CPCM Dielectric	-0.11916256	Eh
Nuclear Repulsion	3095.82142213	Eh

Report data

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