fenoxasulfone_CONF80_octanol

Title:	fenoxasulfone_CONF80_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367780
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_CONF80_octanol
Cl	0.489047	-1.603451	-2.149232
Cl	-2.417594	-0.643953	3.246175
S	2.820647	-0.143256	0.883857
O	1.888949	1.843448	-2.229253
O	4.218654	-0.371005	0.546711
O	2.467059	0.382892	2.197981
O	-3.590585	-0.455096	0.637113
N	2.542019	0.949920	-1.479468
C	0.932570	2.617042	-1.415827
C	1.021976	1.956426	-0.027112
C	2.106241	0.974776	-0.290388
C	-0.429443	2.470197	-2.059248
C	1.418029	4.052136	-1.402830
C	1.915158	-1.682842	0.612596
C	0.445615	-1.433336	0.565618
C	-0.274765	-1.333577	-0.619489
C	-0.252603	-1.218956	1.754590
C	-1.592414	-0.904208	1.754927
C	-1.625464	-1.019237	-0.636505
C	-2.304103	-0.782725	0.553762
C	-4.346770	-0.290240	-0.563425
C	-5.740913	0.134716	-0.179835
H	1.295268	2.664109	0.757302
H	0.091272	1.471231	0.276973
H	-1.171399	3.024488	-1.483357
H	-0.433286	2.865875	-3.075834
H	-0.745215	1.426658	-2.092120
H	2.421224	4.128858	-0.980249
H	1.433497	4.475382	-2.408367
H	0.751532	4.663506	-0.793182
H	2.199177	-2.325465	1.450544
H	2.312831	-2.123792	-0.300651
H	0.269401	-1.307178	2.698308
H	-2.138396	-0.960422	-1.585944
H	-4.369751	-1.232513	-1.119555
H	-3.875020	0.466647	-1.198655
H	-5.739116	1.085051	0.354270
H	-6.233974	-0.614550	0.440731
H	-6.335701	0.261855	-1.084672

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	1.730998
Cl2	C18	1.724087
S3	C14	1.806604
S3	O6	1.459033
S3	O5	1.456008
S3	C11	1.771785
O4	N8	1.336813
O4	C9	1.474710
O7	C21	1.428385
O7	C20	1.330159
N8	C11	1.266662
C9	C13	1.515036
C9	C10	1.540434
C9	C12	1.513484
C10	H24	1.092745
C10	H23	1.091242
C10	C11	1.486130
C12	H26	1.090882
C12	H25	1.090591
C12	H27	1.090764
C13	H28	1.091266
C13	H29	1.091092
C13	H30	1.090716
C14	H31	1.093521
C14	H32	1.089312
C14	C15	1.491314
C15	C17	1.395393
C15	C16	1.390460
C16	C19	1.386898
C17	C18	1.376285
C17	H33	1.082070
C18	C20	1.401448
C19	H34	1.080737
C19	C20	1.390404
C21	H36	1.094963
C21	C22	1.507104
C21	H35	1.094389
C22	H37	1.090141
C22	H39	1.090260
C22	H38	1.090693

Solvation input


CPCM Dielectric	-0.03665490Eh
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	-2218.04204447	Eh
Nuclear Repulsion	2471.90385394	Eh
Electronic Energy	-4689.94589842	Eh
One Electron Energy	-7964.42411525	Eh
Two Electron Energy	3274.47821683	Eh
Potential Energy	-4430.08147067	Eh
Kinetic Energy	2212.03942620	Eh
Virial Ratio	2.00271361
Dispersion correction	-0.025008580	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.86147	13.24367	-3.61780
y	19.46696	-18.97128	0.49568
z	-12.14141	10.98959	-1.15181
μ [Debye]			9.73241

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.04204447	Eh
Final Single Point Energy	-2218.06705305
CPCM Dielectric	-0.0366549	Eh
Nuclear Repulsion	2471.90385394	Eh
Dispersion correction	-0.025008580	Eh

Report data

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