pyroxasulfone_CONF89_octanol

Title:	pyroxasulfone_CONF89_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365824
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_CONF89_octanol
S	-1.070714	0.394470	0.824307
F	-0.687490	-1.902737	-2.530929
F	0.223266	-3.836814	-2.255294
F	-1.266408	-3.145974	-0.877040
F	3.273645	1.479053	-0.511191
F	4.739301	0.093554	0.234102
O	-2.422983	3.799402	-0.246322
O	-0.345139	0.511682	2.082575
O	-2.001824	-0.713980	0.658143
O	2.704234	0.107996	1.164023
N	-1.564796	2.766406	-0.202609
N	2.585169	-2.127158	0.413721
N	1.816851	-2.906641	-0.327535
C	-3.485040	3.626916	0.757900
C	-3.317782	2.163755	1.207844
C	-2.000442	1.875557	0.582708
C	0.122018	0.379491	-0.530003
C	-4.806153	3.899586	0.073410
C	-3.197179	4.601069	1.883566
C	0.986462	-0.808886	-0.342665
C	0.851291	-2.137613	-0.782463
C	2.130387	-0.862854	0.424535
C	-0.220741	-2.756216	-1.612892
C	3.753968	-2.678319	1.064757
C	3.701471	0.867187	0.608833
H	-4.088740	1.498207	0.811169
H	-3.308159	2.056066	2.293205
H	-0.435525	0.367945	-1.464572
H	0.682286	1.311978	-0.480585
H	-4.853456	4.921935	-0.304184
H	-4.971931	3.213880	-0.758077
H	-5.623862	3.770419	0.783040
H	-3.964932	4.517523	2.653601
H	-2.231850	4.398850	2.351341
H	-3.195959	5.630641	1.522913
H	3.509997	-3.675784	1.418254
H	4.589819	-2.737080	0.371113
H	4.029738	-2.065513	1.917535
H	4.017672	1.599756	1.347996

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	1.457133
S1	C16	1.765328
S1	O8	1.457201
S1	C17	1.804713
F2	C23	1.337562
F3	C23	1.333235
F4	C23	1.336716
F5	C25	1.346057
F6	C25	1.347599
O7	C14	1.471794
O7	N11	1.343680
O10	C22	1.348589
O10	C25	1.370799
N11	C16	1.264959
N12	C22	1.343655
N12	C24	1.446968
N12	N13	1.321880
N13	C21	1.315549
C14	C18	1.512685
C14	C19	1.516233
C14	C15	1.539891
C15	H27	1.090733
C15	H26	1.093015
C15	C16	1.486350
C17	H28	1.088305
C17	C20	1.481418
C17	H29	1.088979
C18	H31	1.090434
C18	H32	1.090370
C18	H30	1.090877
C19	H35	1.090913
C19	H33	1.090586
C19	H34	1.091589
C20	C22	1.378431
C20	C21	1.406133
C21	C23	1.490481
C24	H37	1.087769
C24	H38	1.085730
C24	H36	1.086010
C25	H39	1.087659

Solvation input


CPCM Dielectric	-0.03849070Eh
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	-1828.41881176	Eh
Nuclear Repulsion	2720.35792328	Eh
Electronic Energy	-4548.77673504	Eh
One Electron Energy	-7930.56977892	Eh
Two Electron Energy	3381.79304388	Eh
Potential Energy	-3650.75697183	Eh
Kinetic Energy	1822.33816007	Eh
Virial Ratio	2.00333673
Dispersion correction	-0.021044417	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.88636	21.47320	0.58684
y	29.54928	-27.26228	2.28700
z	16.72120	-15.49194	1.22926
μ [Debye]			6.76606

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1828.41881176	Eh
Final Single Point Energy	-1828.43985618
CPCM Dielectric	-0.0384907	Eh
Nuclear Repulsion	2720.35792328	Eh
Dispersion correction	-0.021044417	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License