fomesafen_CONF27_octanol

Title:	fomesafen_CONF27_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363503
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H10ClF3N2O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
fomesafen_CONF27_octanol
Cl	-1.233623	1.530402	-0.476373
S	3.538131	2.321372	0.131408
F	-6.933030	-0.887935	-0.030407
F	-6.254414	0.553996	-1.472406
F	-5.969066	-1.545887	-1.834464
O	-0.920381	-0.499493	1.656053
O	4.480213	-0.785433	2.197563
O	4.643207	3.218500	-0.137787
O	2.916696	1.574344	-0.942523
O	4.735977	-0.965559	-0.773824
O	3.781066	-2.507435	-1.899480
N	4.147924	1.230148	1.261577
N	3.777587	-1.653348	-1.047060
C	2.578197	-0.603998	0.816340
C	0.198314	-0.847686	0.976175
C	2.558609	-1.420436	-0.310510
C	1.394340	-0.337968	1.471745
C	3.835151	-0.090554	1.452191
C	-2.125526	-0.533052	1.017616
C	0.184119	-1.675427	-0.137469
C	1.374152	-1.962604	-0.777944
C	-4.612279	-0.553617	-0.196643
C	-2.414328	0.371515	0.000650
C	-3.084168	-1.442316	1.427197
C	-3.654276	0.359489	-0.612915
C	-4.330756	-1.450628	0.826413
C	2.287361	3.203060	1.018760
C	-5.943472	-0.603065	-0.882109
H	1.382032	0.281927	2.360307
H	-0.736268	-2.094410	-0.521208
H	1.361555	-2.594563	-1.654301
H	4.961065	1.568965	1.771668
H	-2.852654	-2.137933	2.223066
H	-3.856074	1.068311	-1.404374
H	-5.068180	-2.167489	1.161738
H	1.872222	3.950137	0.341630
H	1.501497	2.520660	1.334776
H	2.731540	3.694997	1.881582

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C23	1.721811
S2	N12	1.685200
S2	C27	1.768952
S2	O8	1.448619
S2	O9	1.448296
F3	C28	1.336328
F4	C28	1.335637
F5	C28	1.340354
O6	C15	1.354604
O6	C19	1.364222
O7	C18	1.206044
O10	N13	1.210877
O11	N13	1.206688
N12	H32	1.017933
N12	C18	1.370553
N13	C16	1.443143
C14	C18	1.499288
C14	C17	1.379074
C14	C16	1.391670
C15	C20	1.387645
C15	C17	1.391359
C16	C21	1.383972
C17	H29	1.083496
C19	C23	1.391355
C19	C24	1.383298
C20	C21	1.381614
C20	H30	1.081626
C21	H31	1.080524
C22	C28	1.498127
C22	C25	1.387377
C22	C26	1.389434
C23	C25	1.383502
C24	H33	1.082076
C24	C26	1.383832
C25	H34	1.081461
C26	H35	1.081724
C27	H38	1.088007
C27	H37	1.087712
C27	H36	1.090399

Solvation input


CPCM Dielectric	-0.04897646Eh
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	-2296.51292351	Eh
Nuclear Repulsion	3094.36137907	Eh
Electronic Energy	-5390.87430257	Eh
One Electron Energy	-9313.70050247	Eh
Two Electron Energy	3922.82619990	Eh
Potential Energy	-4586.19110069	Eh
Kinetic Energy	2289.67817719	Eh
Virial Ratio	2.00298502
Dispersion correction	-0.023475990	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.96167	-24.39087	-3.42920
y	3.44911	-2.58095	0.86816
z	10.64982	-8.32953	2.32029
μ [Debye]			10.75300

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2296.51292351	Eh
Final Single Point Energy	-2296.5363995
CPCM Dielectric	-0.04897646	Eh
Nuclear Repulsion	3094.36137907	Eh
Dispersion correction	-0.023475990	Eh

Report data

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