fenoxasulfone_CONF94_octanol

Title:	fenoxasulfone_CONF94_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367774
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_CONF94_octanol
Cl	0.939836	-3.359124	0.746278
Cl	-3.561236	0.618053	-0.789682
S	2.494706	-0.150107	0.007172
O	1.730522	3.322580	-1.423176
O	3.855616	-0.537999	-0.343276
O	2.048477	-0.300929	1.386009
O	-3.843459	-1.659729	0.917857
N	1.647718	1.981804	-1.334090
C	2.764487	3.830676	-0.508362
C	3.040240	2.631590	0.414006
C	2.354556	1.570166	-0.369622
C	2.191094	5.030545	0.211486
C	3.976459	4.183229	-1.349981
C	1.361469	-0.986034	-1.132288
C	0.004872	-1.175417	-0.553807
C	-0.291837	-2.229256	0.302410
C	-1.028776	-0.297525	-0.871186
C	-2.298715	-0.478764	-0.367674
C	-1.562618	-2.428519	0.815706
C	-2.590441	-1.551848	0.483376
C	-4.197945	-2.749848	1.768515
C	-5.666860	-2.630834	2.082336
H	4.105664	2.441531	0.549044
H	2.588372	2.733140	1.404128
H	1.936403	5.827554	-0.488421
H	1.298043	4.767206	0.779105
H	2.928026	5.427522	0.910268
H	4.774216	4.566645	-0.712652
H	4.364733	3.311702	-1.880590
H	3.734774	4.953391	-2.083662
H	1.862979	-1.929120	-1.359186
H	1.343177	-0.401876	-2.053314
H	-0.830025	0.536568	-1.531838
H	-1.740392	-3.268979	1.471606
H	-3.603526	-2.715475	2.686872
H	-3.987191	-3.698331	1.264651
H	-5.961966	-3.457727	2.728295
H	-6.275555	-2.679239	1.179118
H	-5.891529	-1.701445	2.606184

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	1.729346
Cl2	C18	1.724836
S3	O5	1.457858
S3	O6	1.457072
S3	C11	1.766622
S3	C14	1.811455
O4	C9	1.471098
O4	N8	1.346281
O7	C20	1.330589
O7	C21	1.427459
N8	C11	1.264620
C9	C12	1.512166
C9	C13	1.517067
C9	C10	1.537729
C10	H24	1.093087
C10	H23	1.090636
C10	C11	1.486895
C12	H25	1.090853
C12	H27	1.090392
C12	H26	1.090449
C13	H28	1.090694
C13	H29	1.091724
C13	H30	1.090802
C14	H32	1.090809
C14	H31	1.091974
C14	C15	1.486897
C15	C16	1.389863
C15	C17	1.392786
C16	C19	1.384941
C17	C18	1.378085
C17	H33	1.082439
C18	C20	1.400321
C19	H34	1.080824
C19	C20	1.391192
C21	H35	1.094484
C21	C22	1.506771
C21	H36	1.094494
C22	H37	1.090001
C22	H38	1.090255
C22	H39	1.090255

Solvation input


CPCM Dielectric	-0.03207253Eh
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	-2218.04242106	Eh
Nuclear Repulsion	2353.45407196	Eh
Electronic Energy	-4571.49649302	Eh
One Electron Energy	-7729.09183817	Eh
Two Electron Energy	3157.59534515	Eh
Potential Energy	-4430.10061221	Eh
Kinetic Energy	2212.05819116	Eh
Virial Ratio	2.00270528
Dispersion correction	-0.020465737	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.37167	-2.97865	-0.60698
y	18.00283	-17.40090	0.60194
z	5.00036	-4.70276	0.29760
μ [Debye]			2.30075

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.04242106	Eh
Final Single Point Energy	-2218.06288679
CPCM Dielectric	-0.03207253	Eh
Nuclear Repulsion	2353.45407196	Eh
Dispersion correction	-0.020465737	Eh

Report data

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