fenoxasulfone_CONF106_octanol

Title:	fenoxasulfone_CONF106_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367809
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_CONF106_octanol
Cl	-0.645469	1.640316	1.596749
Cl	-1.801726	-4.127297	-0.355407
S	2.602483	-0.312285	0.222378
O	0.712606	2.225011	-1.894085
O	2.488132	-1.411952	-0.724444
O	3.903988	0.043509	0.775975
O	-3.607434	-1.926947	-0.488394
N	1.072880	1.021331	-1.433728
C	1.611599	3.268196	-1.370406
C	2.368874	2.547715	-0.241639
C	1.970460	1.148339	-0.546739
C	0.751950	4.419441	-0.899184
C	2.537522	3.663658	-2.504722
C	1.470492	-0.627167	1.598011
C	0.092369	-0.926611	1.117705
C	-0.916716	0.024802	1.033341
C	-0.215931	-2.214145	0.680082
C	-1.458051	-2.521716	0.172172
C	-2.170890	-0.263572	0.518791
C	-2.456573	-1.545108	0.059516
C	-4.649337	-0.981560	-0.736214
C	-5.517295	-0.739763	0.476846
H	3.446846	2.699307	-0.302379
H	2.048030	2.849897	0.758679
H	0.172320	4.841808	-1.721092
H	0.062036	4.109761	-0.114282
H	1.383179	5.212502	-0.497642
H	1.975191	4.054875	-3.353498
H	3.224144	4.442280	-2.170272
H	3.135809	2.817534	-2.847679
H	1.533753	0.229064	2.269807
H	1.915615	-1.483162	2.112613
H	0.536117	-2.989284	0.747580
H	-2.912521	0.521507	0.478236
H	-5.239745	-1.429106	-1.535115
H	-4.235010	-0.049632	-1.130336
H	-5.963700	-1.669224	0.831110
H	-6.329076	-0.064722	0.202286
H	-4.973298	-0.283056	1.303839

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	1.732307
Cl2	C18	1.724628
S3	O6	1.458415
S3	C14	1.809121
S3	C11	1.767602
S3	O5	1.455615
O4	N8	1.338122
O4	C9	1.473317
O7	C20	1.330597
O7	C21	1.428542
N8	C11	1.268279
C9	C10	1.538400
C9	C12	1.512088
C9	C13	1.516706
C10	H24	1.093111
C10	H23	1.090272
C10	C11	1.486631
C12	H27	1.090244
C12	H26	1.089933
C12	H25	1.090824
C13	H30	1.091555
C13	H28	1.090728
C13	H29	1.090669
C14	H32	1.093470
C14	H31	1.090157
C14	C15	1.489827
C15	C17	1.394384
C15	C16	1.389445
C16	C19	1.385956
C17	H33	1.082115
C17	C18	1.376748
C18	C20	1.401250
C19	H34	1.080745
C19	C20	1.391001
C21	C22	1.511070
C21	H35	1.089551
C21	H36	1.093384
C22	H38	1.090895
C22	H39	1.090152
C22	H37	1.090265

Solvation input


CPCM Dielectric	-0.03692810Eh
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	-2218.04057376	Eh
Nuclear Repulsion	2436.98812347	Eh
Electronic Energy	-4655.02869722	Eh
One Electron Energy	-7895.98214228	Eh
Two Electron Energy	3240.95344506	Eh
Potential Energy	-4430.08322315	Eh
Kinetic Energy	2212.04264939	Eh
Virial Ratio	2.00271149
Dispersion correction	-0.023372285	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.53363	3.83506	-1.69858
y	26.18043	-23.26376	2.91668
z	-5.68741	6.93182	1.24441
μ [Debye]			9.14366

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.04057376	Eh
Final Single Point Energy	-2218.06394604
CPCM Dielectric	-0.0369281	Eh
Nuclear Repulsion	2436.98812347	Eh
Dispersion correction	-0.023372285	Eh

Report data

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