fomesafen_CONF3_octanol

Title:	fomesafen_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467294
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_CONF3_octanol
Cl	-0.959394	0.588557	-2.515053
S	1.652079	-2.163115	-0.091448
F	-5.804993	-0.595147	1.336608
F	-5.893522	-0.714705	-0.809824
F	-4.720414	-2.131945	0.293828
O	-0.673457	2.594017	-0.375212
O	2.942075	-0.170404	2.781599
O	0.182519	-2.139068	-0.150697
O	2.339199	-1.486881	-1.203333
O	4.838101	-0.161413	0.469176
O	5.456495	1.821653	-0.014883
N	2.185433	-1.747108	1.364834
N	4.600566	0.992746	0.200641
C	2.225102	0.639637	0.721584
C	0.599790	2.157712	-0.189444
C	3.218402	1.402064	0.116327
C	0.905209	1.035639	0.567943
C	2.500329	-0.498129	1.682237
C	-1.711033	1.730076	-0.192481
C	1.600595	2.915497	-0.785909
C	2.914640	2.535954	-0.626169
C	-3.890682	0.058866	0.126813
C	-1.969192	0.732677	-1.130269
C	-2.541444	1.881789	0.901465
C	-3.053514	-0.106853	-0.970628
C	-3.640019	1.052780	1.060136
C	2.138087	-3.871743	-0.136130
C	-5.077629	-0.843590	0.245065
H	0.123542	0.465101	1.053173
H	1.347119	3.782517	-1.380804
H	3.694136	3.108014	-1.108588
H	-2.331518	2.658609	1.624705
H	-3.242879	-0.875416	-1.709079
H	-4.281240	1.195656	1.918009
H	1.680175	-4.407121	0.692832
H	1.796214	-4.298076	-1.078712
H	3.221247	-3.949365	-0.071353

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	1.719910
S2	C27	1.776966
S2	O9	1.471637
S2	N12	1.605704
S2	O8	1.470950
F3	C28	1.335009
F4	C28	1.339807
F5	C28	1.337849
O6	C15	1.358687
O6	C19	1.362479
O7	C18	1.229284
O10	N13	1.208560
O11	N13	1.210848
N12	C18	1.326594
N13	C16	1.443962
C14	C17	1.386557
C14	C16	1.390782
C14	C18	1.514304
C15	C17	1.387791
C15	C20	1.389827
C16	C21	1.388985
C17	H29	1.082573
C19	C24	1.381780
C19	C23	1.393161
C20	C21	1.377056
C20	H30	1.081607
C21	H31	1.080553
C22	C28	1.495745
C22	C25	1.390212
C22	C26	1.386286
C23	C25	1.380598
C24	C26	1.385388
C24	H32	1.081940
C25	H33	1.082524
C26	H34	1.080520
C27	H37	1.087868
C27	H36	1.089540
C27	H35	1.087884

Solvation input


CPCM Dielectric	-0.11009724Eh
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	-2296.04545077	Eh
Nuclear Repulsion	3156.67103449	Eh
Electronic Energy	-5452.71648526	Eh
One Electron Energy	-9468.49409561	Eh
Two Electron Energy	4015.77761034	Eh
Potential Energy	-4585.33609899	Eh
Kinetic Energy	2289.29064822	Eh
Virial Ratio	2.00295061

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	18.83655	-24.25784	-5.42129
y	0.18183	1.96970	2.15152
z	2.73165	-4.59144	-1.85979
μ [Debye]			15.56075

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2296.04545077	Eh
Dispersion correction	-0.02308049	Eh
Final Single Point Energy	-2296.06853126	Eh
CPCM Dielectric	-0.11009724	Eh
Nuclear Repulsion	3156.67103449	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License