pyroxasulfone_CONF83_octanol

Title:	pyroxasulfone_CONF83_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365827
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H14F5N3O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
pyroxasulfone_CONF83_octanol
S	-0.326446	1.671754	-1.607486
F	-1.398558	-2.106385	-1.339636
F	-0.367295	-3.689794	-0.316142
F	-1.846021	-2.538205	0.724867
F	3.829978	0.167649	-1.419958
F	4.525972	-0.403076	0.533524
O	-3.410972	0.515495	0.320088
O	-0.961762	1.960956	-2.884385
O	0.553982	2.660155	-0.995242
O	2.730432	0.924369	0.374446
N	-2.589104	0.660749	-0.726335
N	1.654946	-0.768234	1.600173
N	0.684364	-1.654881	1.479824
C	-2.938170	1.306984	1.471122
C	-1.548228	1.793661	1.023675
C	-1.574093	1.340010	-0.391126
C	0.581333	0.114125	-1.770366
C	-2.892007	0.389119	2.673344
C	-3.916778	2.450958	1.652455
C	0.867814	-0.482932	-0.443961
C	0.202428	-1.500766	0.264527
C	1.811480	-0.057742	0.470396
C	-0.858576	-2.452756	-0.170221
C	2.395413	-0.674944	2.839963
C	3.956773	0.606330	-0.153141
H	-0.729968	1.328761	1.579999
H	-1.435079	2.875213	1.110167
H	-0.009783	-0.532662	-2.413382
H	1.484000	0.386402	-2.320588
H	-2.204617	-0.442467	2.517216
H	-2.548222	0.945773	3.545372
H	-3.878871	-0.013673	2.905086
H	-3.960556	3.084017	0.764347
H	-4.921703	2.082048	1.863163
H	-3.608204	3.075435	2.491745
H	1.699183	-0.803711	3.664339
H	3.160059	-1.448119	2.889947
H	2.860083	0.303398	2.924165
H	4.582253	1.494845	-0.117127

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	O9	1.458401
S1	C17	1.810194
S1	O8	1.455244
S1	C16	1.773756
F2	C23	1.333823
F3	C23	1.338997
F4	C23	1.335489
F5	C25	1.346604
F6	C25	1.346995
O7	C14	1.474746
O7	N11	1.338494
O10	C22	1.348414
O10	C25	1.372374
N11	C16	1.266494
N12	C22	1.343763
N12	N13	1.320097
N12	C24	1.447091
N13	C21	1.316420
C14	C19	1.516322
C14	C15	1.539156
C14	C18	1.513256
C15	H27	1.090889
C15	C16	1.485978
C15	H26	1.093242
C17	H29	1.091644
C17	C20	1.482531
C17	H28	1.086840
C18	H31	1.090176
C18	H32	1.090801
C18	H30	1.090145
C19	H35	1.090687
C19	H34	1.091039
C19	H33	1.091520
C20	C22	1.381065
C20	C21	1.407366
C21	C23	1.490309
C24	H37	1.088569
C24	H36	1.086698
C24	H38	1.086352
C25	H39	1.087190

Solvation input


CPCM Dielectric	-0.04149963Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1828.41649587	Eh
Nuclear Repulsion	2857.55166208	Eh
Electronic Energy	-4685.96815795	Eh
One Electron Energy	-8203.56333038	Eh
Two Electron Energy	3517.59517242	Eh
Potential Energy	-3650.73246140	Eh
Kinetic Energy	1822.31596553	Eh
Virial Ratio	2.00334768
Dispersion correction	-0.024974505	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.37435	15.58156	2.20721
y	19.33641	-18.63005	0.70637
z	21.61997	-18.42257	3.19739
μ [Debye]			10.03739

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1828.41649587	Eh
Final Single Point Energy	-1828.44147038
CPCM Dielectric	-0.04149963	Eh
Nuclear Repulsion	2857.55166208	Eh
Dispersion correction	-0.024974505	Eh

Report data

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