fomesafen_CONF2_octanol

Title:	fomesafen_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467287
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_CONF2_octanol
Cl	-1.010376	0.924435	2.356546
S	1.569523	-2.125828	0.455329
F	-4.909223	-1.552998	-1.695553
F	-4.934295	-1.914733	0.426436
F	-6.113442	-0.323736	-0.411865
O	-0.670630	2.685521	0.016462
O	3.065217	-0.481457	-2.538753
O	2.238492	-1.377744	1.531899
O	0.101468	-2.037319	0.442620
O	4.814098	-0.246401	-0.132805
O	5.443416	1.744441	0.306544
N	2.189828	-1.877683	-1.006142
N	4.587326	0.928147	0.044153
C	2.250224	0.569390	-0.630423
C	0.605768	2.219123	-0.029267
C	3.217754	1.377384	-0.040016
C	0.935918	1.010458	-0.626819
C	2.552268	-0.676179	-1.438511
C	-1.694640	1.793133	-0.099049
C	1.582412	3.027967	0.538930
C	2.892465	2.602541	0.529363
C	-3.788330	0.000032	-0.339550
C	-1.960746	0.888717	0.923342
C	-2.493191	1.813565	-1.230896
C	-3.000390	-0.018068	0.802292
C	-3.546299	0.925472	-1.348894
C	1.975104	-3.840515	0.684120
C	-4.932424	-0.952583	-0.498759
H	0.176468	0.403059	-1.102864
H	1.313133	3.968467	1.001003
H	3.650614	3.214797	0.996549
H	-2.284974	2.527554	-2.017103
H	-3.179281	-0.722046	1.603515
H	-4.162246	0.957127	-2.238462
H	1.525916	-4.436141	-0.108232
H	3.055713	-3.968927	0.674840
H	1.577824	-4.158312	1.648306

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	1.720044
S2	O8	1.471785
S2	C27	1.776793
S2	N12	1.606939
S2	O9	1.470776
F3	C28	1.339161
F4	C28	1.334812
F5	C28	1.340822
O6	C19	1.363193
O6	C15	1.359710
O7	C18	1.229458
O10	N13	1.209257
O11	N13	1.211641
N12	C18	1.327372
N13	C16	1.443823
C14	C17	1.386346
C14	C16	1.391959
C14	C18	1.515150
C15	C17	1.388142
C15	C20	1.389572
C16	C21	1.389610
C17	H29	1.082736
C19	C23	1.390706
C19	C24	1.385344
C20	C21	1.377432
C20	H30	1.081926
C21	H31	1.080699
C22	C25	1.387437
C22	C28	1.497255
C22	C26	1.390609
C23	C25	1.384836
C24	H32	1.082246
C24	C26	1.382631
C25	H33	1.081455
C26	H34	1.082462
C27	H37	1.090175
C27	H36	1.088252
C27	H35	1.088284

Solvation input


CPCM Dielectric	-0.10939284Eh
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	-2296.04499276	Eh
Nuclear Repulsion	3168.71601758	Eh
Electronic Energy	-5464.76101034	Eh
One Electron Energy	-9492.68036439	Eh
Two Electron Energy	4027.91935405	Eh
Potential Energy	-4585.29540305	Eh
Kinetic Energy	2289.25041029	Eh
Virial Ratio	2.00296804

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	18.09560	-23.55289	-5.45728
y	0.14828	2.22147	2.36975
z	-1.33601	2.57698	1.24097
μ [Debye]			15.44812

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2296.04499276	Eh
Dispersion correction	-0.02332898	Eh
Final Single Point Energy	-2296.06832173	Eh
CPCM Dielectric	-0.10939284	Eh
Nuclear Repulsion	3168.71601758	Eh

Report data

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