fenoxasulfone_CONF46_octanol

Title:	fenoxasulfone_CONF46_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367792
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_CONF46_octanol
Cl	0.611262	-3.460922	-0.787197
Cl	-2.897285	1.103893	1.519502
S	2.718672	-0.398128	-0.099137
O	1.792798	3.106106	1.111475
O	2.327363	-0.789696	-1.445986
O	4.109879	-0.527627	0.314447
O	-3.768881	-0.940715	-0.281043
N	2.178315	1.826341	1.201567
C	1.497971	3.467343	-0.287694
C	1.869796	2.197759	-1.077406
C	2.223687	1.299692	0.051893
C	2.363794	4.658985	-0.636716
C	0.017342	3.779749	-0.364525
C	1.690629	-1.264762	1.104615
C	0.250621	-1.234676	0.722202
C	-0.326207	-2.159507	-0.141663
C	-0.577051	-0.232281	1.226003
C	-1.907428	-0.154987	0.877958
C	-1.664916	-2.100039	-0.497034
C	-2.477681	-1.088238	0.004398
C	-4.402347	-1.858135	-1.173196
C	-5.839377	-1.430578	-1.326398
H	1.038495	1.807935	-1.667032
H	2.715070	2.348093	-1.752688
H	3.423882	4.422751	-0.535367
H	2.184316	4.957915	-1.670011
H	2.136450	5.514520	0.000803
H	-0.587963	2.918741	-0.075266
H	-0.245491	4.618533	0.281554
H	-0.252251	4.048104	-1.386588
H	1.872231	-0.790718	2.070328
H	2.107085	-2.273879	1.149332
H	-0.167164	0.494648	1.914880
H	-2.065166	-2.848226	-1.166726
H	-4.342330	-2.872965	-0.767940
H	-3.892351	-1.848786	-2.141387
H	-6.369018	-1.453221	-0.373602
H	-6.346155	-2.115763	-2.005952
H	-5.916281	-0.427031	-1.745540

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	1.728943
Cl2	C18	1.725159
S3	O6	1.457147
S3	O5	1.456177
S3	C11	1.774940
S3	C14	1.804701
O4	C9	1.474818
O4	N8	1.339604
O7	C20	1.330578
O7	C21	1.427892
N8	C11	1.265373
C9	C13	1.515177
C9	C12	1.513762
C9	C10	1.540695
C10	H23	1.091184
C10	H24	1.092289
C10	C11	1.485624
C12	H25	1.090809
C12	H26	1.090537
C12	H27	1.090897
C13	H29	1.090898
C13	H28	1.091513
C13	H30	1.090554
C14	H31	1.091008
C14	C15	1.490224
C14	H32	1.092590
C15	C16	1.390793
C15	C17	1.394149
C16	C19	1.386350
C17	H33	1.082120
C17	C18	1.377321
C18	C20	1.399733
C19	C20	1.391317
C19	H34	1.080958
C21	H36	1.094339
C21	C22	1.507094
C21	H35	1.094401
C22	H38	1.089998
C22	H37	1.090345
C22	H39	1.090276

Solvation input


CPCM Dielectric	-0.03367121Eh
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	-2218.04272327	Eh
Nuclear Repulsion	2415.17667911	Eh
Electronic Energy	-4633.21940238	Eh
One Electron Energy	-7851.76981516	Eh
Two Electron Energy	3218.55041278	Eh
Potential Energy	-4430.08362790	Eh
Kinetic Energy	2212.04090462	Eh
Virial Ratio	2.00271325
Dispersion correction	-0.022528285	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.93761	8.41149	-2.52612
y	18.45816	-17.92091	0.53725
z	-10.47918	9.51907	-0.96011
μ [Debye]			7.00344

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.04272327	Eh
Final Single Point Energy	-2218.06525156
CPCM Dielectric	-0.03367121	Eh
Nuclear Repulsion	2415.17667911	Eh
Dispersion correction	-0.022528285	Eh

Report data

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