fomesafen_CONF15_octanol

Title:	fomesafen_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467285
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_CONF15_octanol
Cl	-3.090329	3.277130	1.449658
S	2.824155	-2.477745	0.202285
F	-5.526912	-0.386516	-2.309727
F	-5.289394	-2.034889	-0.954976
F	-6.441054	-0.316917	-0.365445
O	-0.689465	1.803625	0.923423
O	4.082082	0.123692	2.545917
O	1.360964	-2.442865	0.364860
O	3.304957	-2.071075	-1.129099
O	4.499504	0.693238	-2.286759
O	5.203638	0.246852	-0.323778
N	3.608060	-1.759137	1.407295
N	4.336540	0.580524	-1.094972
C	2.670413	0.412100	0.706440
C	0.544530	1.488081	0.416780
C	3.025265	0.879275	-0.553388
C	1.409680	0.738250	1.189383
C	3.537970	-0.444939	1.604933
C	-1.771668	1.156738	0.437566
C	0.907426	1.949461	-0.840310
C	2.161164	1.642703	-1.326231
C	-4.099920	-0.064770	-0.471045
C	-3.012286	1.760850	0.633205
C	-1.708325	-0.070822	-0.208676
C	-4.171597	1.158197	0.183069
C	-2.867170	-0.674465	-0.663037
C	3.339173	-4.157399	0.453418
C	-5.338190	-0.699579	-1.018278
H	1.091051	0.382205	2.160958
H	0.223118	2.546977	-1.428141
H	2.460557	2.007399	-2.298252
H	-0.759613	-0.572875	-0.349812
H	-5.117645	1.656927	0.345331
H	-2.786550	-1.629980	-1.163462
H	3.028883	-4.496186	1.439452
H	2.865798	-4.773160	-0.310441
H	4.420579	-4.228780	0.361373

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	1.723888
S2	O8	1.472608
S2	O9	1.472798
S2	C27	1.774697
S2	N12	1.607157
F3	C28	1.342187
F4	C28	1.337700
F5	C28	1.337509
O6	C19	1.351178
O6	C15	1.370766
O7	C18	1.226723
O10	N13	1.208146
O11	N13	1.207450
N12	C18	1.330823
N13	C16	1.449830
C14	C16	1.389726
C14	C17	1.388904
C14	C18	1.514748
C15	C20	1.387386
C15	C17	1.381176
C16	C21	1.388085
C17	H29	1.082705
C19	C23	1.393685
C19	C24	1.388720
C20	H30	1.082057
C20	C21	1.379159
C21	H31	1.080493
C22	C26	1.388619
C22	C28	1.495245
C22	C25	1.388759
C23	C25	1.381961
C24	C26	1.383384
C24	H32	1.082604
C25	H33	1.081697
C26	H34	1.081635
C27	H35	1.087805
C27	H37	1.087661
C27	H36	1.089370

Solvation input


CPCM Dielectric	-0.10362057Eh
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	-2296.04562964	Eh
Nuclear Repulsion	3048.31076406	Eh
Electronic Energy	-5344.35639369	Eh
One Electron Energy	-9249.79970995	Eh
Two Electron Energy	3905.44331625	Eh
Potential Energy	-4585.32569054	Eh
Kinetic Energy	2289.28006091	Eh
Virial Ratio	2.00295533

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	25.55811	-31.93483	-6.37672
y	-10.30108	11.48297	1.18189
z	0.24801	-1.77890	-1.53088
μ [Debye]			16.93743

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2296.04562964	Eh
Dispersion correction	-0.02177598	Eh
Final Single Point Energy	-2296.06740562	Eh
CPCM Dielectric	-0.10362057	Eh
Nuclear Repulsion	3048.31076406	Eh

Report data

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