pyroxasulfone_CONF7_water

Title:	pyroxasulfone_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365815
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_CONF7_water
S	-0.004174	2.109536	0.484354
F	-0.371297	-2.420858	2.334523
F	-1.853610	-1.364892	1.198849
F	-1.291577	-3.361648	0.629247
F	4.592902	-0.877453	-0.643598
F	3.940072	0.593625	0.783517
O	-2.681043	0.647584	-1.799172
O	0.899188	2.533768	-0.577691
O	-0.391201	3.067131	1.515565
O	2.788937	0.357668	-1.120833
N	-1.451790	1.005490	-1.405384
N	1.645088	-1.669631	-1.356885
N	0.672734	-2.374966	-0.807392
C	-3.698386	1.140055	-0.849310
C	-2.861674	1.620266	0.350253
C	-1.505806	1.533235	-0.249553
C	0.719477	0.664942	1.297588
C	-4.624284	-0.011732	-0.530277
C	-4.421347	2.286873	-1.527549
C	0.955767	-0.452052	0.350520
C	0.250222	-1.661158	0.212690
C	1.862332	-0.523493	-0.687933
C	-0.817770	-2.208314	1.089650
C	2.336445	-2.157077	-2.533359
C	4.032022	0.341897	-0.536100
H	-2.959401	0.984279	1.232108
H	-3.117256	2.637203	0.648714
H	1.636634	1.049262	1.750712
H	0.050592	0.397133	2.114702
H	-5.375560	0.314544	0.188794
H	-5.147203	-0.356261	-1.423156
H	-4.086029	-0.852879	-0.095991
H	-3.737765	3.100094	-1.775771
H	-4.916512	1.955747	-2.440885
H	-5.184091	2.685258	-0.857897
H	3.290613	-2.606777	-2.270933
H	1.707247	-2.906953	-3.001261
H	2.495651	-1.344747	-3.237435
H	4.645998	1.091686	-1.027507

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	C17	1.808832
S1	O8	1.457386
S1	C16	1.767948
S1	O9	1.459512
F2	C23	1.339486
F3	C23	1.340242
F4	C23	1.329151
F5	C25	1.346461
F6	C25	1.346555
O7	N11	1.339488
O7	C14	1.476398
O10	C25	1.373835
O10	C22	1.349979
N11	C16	1.271762
N12	C22	1.344739
N12	N13	1.320951
N12	C24	1.449024
N13	C21	1.314764
C14	C15	1.539364
C14	C19	1.515873
C14	C18	1.511847
C15	C16	1.485167
C15	H27	1.090212
C15	H26	1.091649
C17	C20	1.483390
C17	H28	1.092795
C17	H29	1.089405
C18	H30	1.089924
C18	H32	1.088968
C18	H31	1.090586
C19	H33	1.090975
C19	H35	1.090377
C19	H34	1.090420
C20	C22	1.380344
C20	C21	1.406673
C21	C23	1.486286
C24	H38	1.086715
C24	H37	1.084959
C24	H36	1.086984
C25	H39	1.086568

Solvation input


CPCM Dielectric	-0.04567976Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1828.41769040	Eh
Nuclear Repulsion	2826.23729004	Eh
Electronic Energy	-4654.65498044	Eh
One Electron Energy	-8141.90173596	Eh
Two Electron Energy	3487.24675552	Eh
Potential Energy	-3650.71720489	Eh
Kinetic Energy	1822.29951449	Eh
Virial Ratio	2.00335739
Dispersion correction	-0.023666919	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.11545	23.88625	-0.22920
y	12.61457	-13.16317	-0.54860
z	-12.78210	12.60161	-0.18048
μ [Debye]			1.57933

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1828.4176904	Eh
Final Single Point Energy	-1828.44135732
CPCM Dielectric	-0.04567976	Eh
Nuclear Repulsion	2826.23729004	Eh
Dispersion correction	-0.023666919	Eh

Report data

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