fenoxasulfone_CONF15_octanol

Title:	fenoxasulfone_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367797
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H17Cl2NO4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
fenoxasulfone_CONF15_octanol
Cl	0.536747	-3.466963	-0.826061
Cl	-2.843852	1.002676	1.827033
S	2.642966	-0.375878	-0.255128
O	1.750488	3.082546	1.097188
O	2.167329	-0.753375	-1.579117
O	4.062860	-0.477258	0.056635
O	-3.826778	-1.014215	0.062505
N	2.169708	1.811334	1.126278
C	1.334175	3.466995	-0.264418
C	1.645298	2.214862	-1.107173
C	2.121183	1.306141	-0.032934
C	2.161890	4.670870	-0.661127
C	-0.149097	3.770923	-0.208916
C	1.729095	-1.285437	1.009182
C	0.263116	-1.272865	0.745189
C	-0.365947	-2.187836	-0.092712
C	-0.536388	-0.294056	1.332169
C	-1.889908	-0.227429	1.082777
C	-1.726734	-2.138570	-0.348739
C	-2.512582	-1.146663	0.230376
C	-4.518298	-1.787520	-0.919626
C	-4.269946	-1.292810	-2.326757
H	0.766058	1.818610	-1.617839
H	2.416633	2.389432	-1.860378
H	3.227705	4.438577	-0.658076
H	1.891378	4.992836	-1.667264
H	1.988600	5.509947	0.014231
H	-0.507817	4.052003	-1.199658
H	-0.722124	2.901695	0.118874
H	-0.359517	4.598490	0.469944
H	1.980505	-0.822936	1.964996
H	2.165264	-2.287041	1.001918
H	-0.085621	0.424645	2.004051
H	-2.163402	-2.881975	-1.000729
H	-5.569988	-1.671845	-0.660621
H	-4.279431	-2.849276	-0.813777
H	-3.233906	-1.415414	-2.643563
H	-4.537450	-0.240227	-2.424439
H	-4.893611	-1.860374	-3.018404

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	C16	1.728821
Cl2	C18	1.725423
S3	O6	1.457248
S3	O5	1.456599
S3	C11	1.775054
S3	C14	1.805807
O4	N8	1.338870
O4	C9	1.474818
O7	C20	1.331478
O7	C21	1.428559
N8	C11	1.265443
C9	C12	1.513871
C9	C10	1.541062
C9	C13	1.515107
C10	H23	1.091265
C10	H24	1.092131
C10	C11	1.485338
C12	H27	1.090957
C12	H25	1.090840
C12	H26	1.090482
C13	H29	1.091496
C13	H28	1.090530
C13	H30	1.090869
C14	H31	1.091190
C14	C15	1.489612
C14	H32	1.092477
C15	C16	1.391032
C15	C17	1.393492
C16	C19	1.385539
C17	H33	1.082196
C17	C18	1.377916
C18	C20	1.399751
C19	C20	1.391693
C19	H34	1.080935
C21	H35	1.089273
C21	H36	1.093429
C21	C22	1.512096
C22	H37	1.090310
C22	H39	1.090625
C22	H38	1.090427

Solvation input


CPCM Dielectric	-0.03384908Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2218.04033740	Eh
Nuclear Repulsion	2432.75428745	Eh
Electronic Energy	-4650.79462485	Eh
One Electron Energy	-7886.87071084	Eh
Two Electron Energy	3236.07608599	Eh
Potential Energy	-4430.08098660	Eh
Kinetic Energy	2212.04064920	Eh
Virial Ratio	2.00271229
Dispersion correction	-0.023153333	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.34555	5.75612	-2.58943
y	19.30138	-18.71857	0.58281
z	-12.81797	11.90569	-0.91228
μ [Debye]			7.13384

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.0403374	Eh
Final Single Point Energy	-2218.06349073
CPCM Dielectric	-0.03384908	Eh
Nuclear Repulsion	2432.75428745	Eh
Dispersion correction	-0.023153333	Eh

Report data

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