pyroxasulfone_CONF9_octanol

Title:	pyroxasulfone_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365823
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_CONF9_octanol
S	-0.142094	1.890016	-1.025346
F	-1.395193	-3.250731	0.747506
F	-1.953113	-1.605854	-0.526959
F	-0.665058	-3.153548	-1.273617
F	3.753401	0.100142	-1.676988
F	4.594405	-0.956982	-0.001886
O	-2.333412	1.310693	2.034743
O	-0.731775	2.523802	-2.198286
O	0.931077	2.557343	-0.303723
O	2.977730	0.540193	0.375282
N	-1.207191	1.451858	1.330134
N	1.943194	-1.268970	1.446912
N	0.894775	-2.063348	1.340374
C	-3.517097	1.521297	1.180521
C	-2.925202	1.605270	-0.238787
C	-1.477829	1.613096	0.102125
C	0.435943	0.244312	-1.513796
C	-4.149637	2.831179	1.609309
C	-4.438286	0.339271	1.386091
C	0.879624	-0.565806	-0.354148
C	0.247932	-1.657467	0.270323
C	1.987860	-0.372920	0.444660
C	-0.944089	-2.419516	-0.187477
C	2.871210	-1.428855	2.545677
C	4.081486	0.231296	-0.377379
H	-3.229172	2.513116	-0.761264
H	-3.193585	0.756990	-0.871495
H	-0.373659	-0.223233	-2.073246
H	1.239936	0.450508	-2.225009
H	-3.459559	3.667349	1.483704
H	-5.031667	3.033011	1.000289
H	-4.464868	2.796916	2.653058
H	-4.768332	0.271431	2.423689
H	-5.326141	0.450255	0.762829
H	-3.952573	-0.598165	1.115085
H	3.288476	-0.465118	2.824426
H	2.323152	-1.830512	3.392594
H	3.675173	-2.113341	2.283705
H	4.814065	1.024385	-0.248231

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	1.455253
S1	C17	1.811367
S1	C16	1.769764
S1	O8	1.457805
F2	C23	1.329890
F3	C23	1.339934
F4	C23	1.340284
F5	C25	1.346783
F6	C25	1.347622
O7	N11	1.335955
O7	C14	1.474842
O10	C22	1.348492
O10	C25	1.371201
N11	C16	1.267773
N12	C22	1.345143
N12	C24	1.447087
N12	N13	1.319685
N13	C21	1.314593
C14	C18	1.516495
C14	C15	1.540073
C14	C19	1.512625
C15	C16	1.487001
C15	H26	1.090672
C15	H27	1.091754
C17	H29	1.093044
C17	H28	1.089513
C17	C20	1.482541
C18	H31	1.090696
C18	H32	1.090851
C18	H30	1.091405
C19	H34	1.090440
C19	H35	1.090022
C19	H33	1.090936
C20	C22	1.379669
C20	C21	1.407381
C21	C23	1.487015
C24	H36	1.086555
C24	H37	1.085801
C24	H38	1.087891
C25	H39	1.087355

Solvation input


CPCM Dielectric	-0.03889635Eh
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	-1828.41778287	Eh
Nuclear Repulsion	2818.64611267	Eh
Electronic Energy	-4647.06389554	Eh
One Electron Energy	-8126.62524684	Eh
Two Electron Energy	3479.56135130	Eh
Potential Energy	-3650.73547457	Eh
Kinetic Energy	1822.31769170	Eh
Virial Ratio	2.00334744
Dispersion correction	-0.023414193	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.57168	21.47614	-0.09554
y	17.17004	-17.56094	-0.39090
z	12.70347	-12.33400	0.36947
μ [Debye]			1.38857

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1828.41778287	Eh
Final Single Point Energy	-1828.44119706
CPCM Dielectric	-0.03889635	Eh
Nuclear Repulsion	2818.64611267	Eh
Dispersion correction	-0.023414193	Eh

Report data

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