pyroxasulfone_CONF84_octanol

Title:	pyroxasulfone_CONF84_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365826
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_CONF84_octanol
S	-0.322687	1.667277	-1.620091
F	-1.393211	-2.122411	-1.366632
F	-0.368890	-3.700322	-0.328615
F	-1.856182	-2.544776	0.696070
F	3.825855	0.175958	-1.412753
F	4.513842	-0.402583	0.541552
O	-3.399254	0.470968	0.295265
O	-0.949115	1.959366	-2.901209
O	0.553575	2.654956	-1.000607
O	2.716668	0.921721	0.380229
N	-2.580475	0.636900	-0.750948
N	1.634189	-0.772570	1.596376
N	0.665488	-1.660162	1.468627
C	-2.943339	1.270616	1.447216
C	-1.553563	1.765868	1.009521
C	-1.575494	1.328450	-0.410540
C	0.582552	0.107802	-1.781699
C	-2.904796	0.357595	2.653108
C	-3.930333	2.409377	1.614512
C	0.864609	-0.490243	-0.454747
C	0.195065	-1.508913	0.248569
C	1.799540	-0.062482	0.467541
C	-0.861894	-2.463009	-0.191706
C	2.362012	-0.679248	2.843315
C	3.945956	0.608899	-0.143418
H	-0.735690	1.294694	1.561129
H	-1.442628	2.846087	1.111369
H	-0.012871	-0.537104	-2.423084
H	1.485675	0.375107	-2.334020
H	-3.889040	-0.062604	2.865137
H	-2.198982	-0.461433	2.514398
H	-2.590569	0.923424	3.530654
H	-3.968106	3.040392	0.724748
H	-4.935223	2.034955	1.814733
H	-3.634528	3.037451	2.455672
H	1.652298	-0.757381	3.662219
H	3.091710	-1.482555	2.920535
H	2.867220	0.279258	2.909564
H	4.569299	1.498580	-0.100533

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	1.458460
S1	C17	1.810397
S1	O8	1.455676
S1	C16	1.774075
F2	C23	1.333700
F3	C23	1.338933
F4	C23	1.335455
F5	C25	1.346504
F6	C25	1.347136
O7	C14	1.474546
O7	N11	1.338841
O10	C22	1.348111
O10	C25	1.372302
N11	C16	1.266533
N12	C22	1.343813
N12	N13	1.320046
N12	C24	1.446821
N13	C21	1.316327
C14	C19	1.516220
C14	C15	1.538938
C14	C18	1.513033
C15	H27	1.090666
C15	C16	1.486065
C15	H26	1.093249
C17	H29	1.091852
C17	C20	1.482571
C17	H28	1.087109
C18	H32	1.090407
C18	H30	1.090990
C18	H31	1.090055
C19	H35	1.090655
C19	H34	1.090910
C19	H33	1.091461
C20	C22	1.381192
C20	C21	1.407349
C21	C23	1.490404
C24	H37	1.087991
C24	H36	1.086463
C24	H38	1.085522
C25	H39	1.087165

Solvation input


CPCM Dielectric	-0.04152697Eh
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	-1828.41643085	Eh
Nuclear Repulsion	2859.84106595	Eh
Electronic Energy	-4688.25749681	Eh
One Electron Energy	-8208.14333163	Eh
Two Electron Energy	3519.88583482	Eh
Potential Energy	-3650.73433929	Eh
Kinetic Energy	1822.31790844	Eh
Virial Ratio	2.00334657
Dispersion correction	-0.025055747	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.52342	15.69823	2.17482
y	19.16888	-18.46366	0.70522
z	21.59347	-18.38063	3.21284
μ [Debye]			10.02303

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1828.41643085	Eh
Final Single Point Energy	-1828.4414866
CPCM Dielectric	-0.04152697	Eh
Nuclear Repulsion	2859.84106595	Eh
Dispersion correction	-0.025055747	Eh

Report data

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