fomesafen_CONF9_water

Title:	fomesafen_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467314
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_CONF9_water
Cl	-2.839655	3.491539	0.558673
S	2.143170	-2.408513	0.093646
F	-4.639534	-2.426299	0.159514
F	-5.877189	-0.738499	0.647697
F	-5.551402	-1.275673	-1.407847
O	-0.513645	2.250728	-0.552056
O	3.349900	-0.005774	2.687909
O	0.758458	-2.888951	0.209208
O	2.420809	-1.603735	-1.109392
O	5.643169	1.586792	-0.656188
O	5.110809	-0.264565	0.261630
N	2.608370	-1.755590	1.485167
N	4.826029	0.819066	-0.197743
C	2.516678	0.539175	0.582644
C	0.784162	1.864712	-0.418192
C	3.436052	1.204917	-0.220632
C	1.183329	0.902939	0.499057
C	2.884949	-0.469260	1.644696
C	-1.533563	1.361448	-0.445219
C	1.708295	2.518496	-1.222238
C	3.043058	2.192564	-1.113221
C	-3.752776	-0.293257	-0.265009
C	-2.738289	1.849249	0.051202
C	-1.446630	0.038241	-0.857622
C	-3.850405	1.031470	0.132899
C	-2.551806	-0.786965	-0.760631
C	3.196719	-3.833623	0.007332
C	-4.954225	-1.181397	-0.210664
H	0.459330	0.417807	1.142001
H	1.383062	3.265303	-1.933449
H	3.762410	2.686648	-1.750217
H	-0.520703	-0.356768	-1.254911
H	-4.776122	1.439446	0.515097
H	-2.459036	-1.814981	-1.084535
H	4.233586	-3.508255	-0.046267
H	3.051034	-4.459462	0.884949
H	2.943924	-4.397657	-0.889908

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	1.721894
S2	N12	1.605942
S2	C27	1.774360
S2	O9	1.473788
S2	O8	1.470239
F3	C28	1.336354
F4	C28	1.335966
F5	C28	1.341177
O6	C15	1.360599
O6	C19	1.357375
O7	C18	1.232596
O10	N13	1.211319
O11	N13	1.210942
N12	C18	1.325364
N13	C16	1.442720
C14	C17	1.384605
C14	C16	1.390580
C14	C18	1.510139
C15	C17	1.387691
C15	C20	1.388505
C16	C21	1.388022
C17	H29	1.083007
C19	C24	1.388708
C19	C23	1.391312
C20	C21	1.378299
C20	H30	1.081350
C21	H31	1.080440
C22	C28	1.495067
C22	C26	1.389862
C22	C25	1.386638
C23	C25	1.382837
C24	H32	1.082225
C24	C26	1.382674
C25	H33	1.081421
C26	H34	1.081821
C27	H35	1.088040
C27	H37	1.089532
C27	H36	1.087709

Solvation input


CPCM Dielectric	-0.11818774Eh
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	-2296.05093280	Eh
Nuclear Repulsion	3079.19395652	Eh
Electronic Energy	-5375.24488932	Eh
One Electron Energy	-9311.98528750	Eh
Two Electron Energy	3936.74039818	Eh
Potential Energy	-4585.32623919	Eh
Kinetic Energy	2289.27530639	Eh
Virial Ratio	2.00295973

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	26.31916	-31.08585	-4.76669
y	-6.94202	8.73278	1.79076
z	-4.39352	1.46325	-2.93027
μ [Debye]			14.93285

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2296.0509328	Eh
Dispersion correction	-0.02221157	Eh
Final Single Point Energy	-2296.07314437	Eh
CPCM Dielectric	-0.11818774	Eh
Nuclear Repulsion	3079.19395652	Eh

Report data

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