fomesafen_CONF10_octanol

Title:	fomesafen_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467284
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_CONF10_octanol
Cl	-2.843900	3.357244	0.896521
S	2.028556	-2.308312	0.020990
F	-5.286225	-1.473488	-1.551628
F	-4.478525	-2.513987	0.145309
F	-5.836688	-0.872963	0.438163
O	-0.500886	2.303867	-0.372730
O	3.548215	-0.070452	2.596794
O	0.586867	-2.539943	0.189942
O	2.400110	-1.571327	-1.199053
O	5.654885	1.712615	-0.707372
O	5.164015	-0.206142	0.087017
N	2.673787	-1.751820	1.380563
N	4.859842	0.902688	-0.285772
C	2.580805	0.573844	0.574472
C	0.805166	1.930462	-0.305579
C	3.465124	1.278986	-0.235157
C	1.242574	0.931322	0.552021
C	2.997533	-0.478889	1.577184
C	-1.491644	1.381909	-0.336000
C	1.695221	2.627976	-1.109905
C	3.035214	2.305436	-1.063663
C	-3.655291	-0.356284	-0.287387
C	-2.701080	1.776191	0.226236
C	-1.371035	0.107647	-0.876350
C	-3.785537	0.917066	0.245021
C	-2.446119	-0.758940	-0.843473
C	2.800472	-3.905071	-0.080009
C	-4.814428	-1.299840	-0.307364
H	0.543497	0.416435	1.199920
H	1.339908	3.404335	-1.774031
H	3.730178	2.831428	-1.702431
H	-0.438497	-0.218645	-1.318419
H	-4.713626	1.254877	0.684796
H	-2.326532	-1.748217	-1.265390
H	3.878066	-3.786806	-0.172901
H	2.570724	-4.482173	0.813155
H	2.411813	-4.420283	-0.957867

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	1.723197
S2	N12	1.604508
S2	C27	1.776427
S2	O9	1.472992
S2	O8	1.469920
F3	C28	1.341991
F4	C28	1.338617
F5	C28	1.335309
O6	C15	1.360041
O6	C19	1.353867
O7	C18	1.228689
O10	N13	1.210711
O11	N13	1.208717
N12	C18	1.328091
N13	C16	1.445476
C14	C17	1.385336
C14	C16	1.390951
C14	C18	1.512396
C15	C17	1.387474
C15	C20	1.387683
C16	C21	1.387388
C17	H29	1.083324
C19	C24	1.389341
C19	C23	1.390792
C20	C21	1.379040
C20	H30	1.081686
C21	H31	1.080586
C22	C28	1.494756
C22	C26	1.390489
C22	C25	1.386305
C23	C25	1.383653
C24	H32	1.082367
C24	C26	1.381253
C25	H33	1.081142
C26	H34	1.082120
C27	H35	1.088037
C27	H37	1.089557
C27	H36	1.087921

Solvation input


CPCM Dielectric	-0.10074667Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2296.04603240	Eh
Nuclear Repulsion	3092.87747078	Eh
Electronic Energy	-5388.92350319	Eh
One Electron Energy	-9339.45857008	Eh
Two Electron Energy	3950.53506689	Eh
Potential Energy	-4585.32615657	Eh
Kinetic Energy	2289.28012416	Eh
Virial Ratio	2.00295547

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	24.76347	-29.61178	-4.84831
y	-6.40335	7.97916	1.57581
z	-4.57889	2.02268	-2.55620
μ [Debye]			14.49571

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2296.0460324	Eh
Dispersion correction	-0.02253976	Eh
Final Single Point Energy	-2296.06857216	Eh
CPCM Dielectric	-0.10074667	Eh
Nuclear Repulsion	3092.87747078	Eh

Report data

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