fenoxasulfone_CONF98_octanol

Title:	fenoxasulfone_CONF98_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367773
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_CONF98_octanol
Cl	-0.295304	1.387158	2.274300
Cl	-1.867904	-3.848269	-0.648847
S	2.653060	-0.378886	0.122504
O	0.222926	1.956526	-1.645825
O	2.559405	-1.459873	-0.849545
O	3.959450	0.105668	0.553303
O	-3.577058	-1.592197	-0.198044
N	0.762589	0.797592	-1.251799
C	1.092495	3.086549	-1.270361
C	2.109470	2.448741	-0.306402
C	1.783024	1.015967	-0.530505
C	0.217750	4.139695	-0.628253
C	1.754336	3.577227	-2.543128
C	1.714386	-0.864262	1.594129
C	0.277077	-1.066632	1.261436
C	-0.690073	-0.085889	1.451399
C	-0.125218	-2.237479	0.622504
C	-1.413914	-2.394216	0.160128
C	-1.987420	-0.226171	0.993820
C	-2.363450	-1.377725	0.309843
C	-4.447210	-0.481702	-0.436038
C	-3.942778	0.428726	-1.534041
H	3.139457	2.687411	-0.573687
H	1.961206	2.739198	0.736403
H	-0.278302	3.756692	0.263932
H	0.827250	4.994284	-0.333360
H	-0.543842	4.499121	-1.321717
H	1.012223	3.913314	-3.268789
H	2.410272	4.419273	-2.319531
H	2.360148	2.795965	-3.006071
H	1.894279	-0.105566	2.355069
H	2.196828	-1.789011	1.922947
H	0.591714	-3.033671	0.472342
H	-2.695411	0.572372	1.165137
H	-4.634231	0.066930	0.491163
H	-5.391233	-0.938972	-0.728641
H	-4.678095	1.215406	-1.706902
H	-3.812453	-0.118532	-2.468092
H	-2.997073	0.913825	-1.288623

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	1.732881
Cl2	C18	1.724766
S3	C11	1.768897
S3	O6	1.458436
S3	O5	1.456772
S3	C14	1.811734
O4	C9	1.474475
O4	N8	1.337767
O7	C20	1.332964
O7	C21	1.430736
N8	C11	1.268558
C9	C10	1.539563
C9	C13	1.516158
C9	C12	1.512150
C10	C11	1.486483
C10	H23	1.090540
C10	H24	1.092607
C12	H25	1.090299
C12	H27	1.090918
C12	H26	1.090309
C13	H30	1.091648
C13	H28	1.090995
C13	H29	1.090545
C14	H31	1.089500
C14	C15	1.489126
C14	H32	1.093633
C15	C16	1.390439
C15	C17	1.393183
C16	C19	1.382811
C17	C18	1.378077
C17	H33	1.081879
C18	C20	1.399031
C19	C20	1.391150
C19	H34	1.080866
C21	H36	1.088987
C21	H35	1.093470
C21	C22	1.512925
C22	H39	1.090829
C22	H37	1.090613
C22	H38	1.090379

Solvation input


CPCM Dielectric	-0.03552722Eh
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	-2218.03858070	Eh
Nuclear Repulsion	2483.49065990	Eh
Electronic Energy	-4701.52924060	Eh
One Electron Energy	-7988.94623120	Eh
Two Electron Energy	3287.41699060	Eh
Potential Energy	-4430.08723652	Eh
Kinetic Energy	2212.04865582	Eh
Virial Ratio	2.00270786
Dispersion correction	-0.024750492	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.81337	3.27650	-1.53687
y	28.45333	-25.48226	2.97107
z	-10.86853	12.03544	1.16690
μ [Debye]			9.00488

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.0385807	Eh
Final Single Point Energy	-2218.06333119
CPCM Dielectric	-0.03552722	Eh
Nuclear Repulsion	2483.4906599	Eh
Dispersion correction	-0.024750492	Eh

Report data

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