pyroxasulfone_CONF88_octanol

Title:	pyroxasulfone_CONF88_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365825
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_CONF88_octanol
S	-1.076752	0.431074	0.858476
F	-0.353415	-1.821007	-2.779418
F	0.284066	-3.821548	-2.295430
F	-1.335378	-2.917478	-1.215169
F	3.308041	1.298062	-0.429138
F	4.734424	-0.052655	0.443670
O	-2.169197	3.980849	-0.032632
O	-0.370921	0.488544	2.132159
O	-2.062410	-0.621889	0.654502
O	2.662867	0.016756	1.288402
N	-1.353470	2.914738	0.023749
N	2.501951	-2.201895	0.498542
N	1.760308	-2.937928	-0.311215
C	-3.371574	3.748063	0.783382
C	-3.318875	2.237153	1.072371
C	-1.927214	1.962381	0.628108
C	0.138882	0.386757	-0.480616
C	-4.568241	4.168809	-0.039821
C	-3.219839	4.567477	2.049697
C	0.975342	-0.822131	-0.297507
C	0.842062	-2.130677	-0.795600
C	2.077452	-0.927520	0.523849
C	-0.144489	-2.675735	-1.770118
C	3.608178	-2.808581	1.206591
C	3.688788	0.744111	0.737007
H	-4.033722	1.656948	0.483422
H	-3.486952	2.006320	2.124936
H	-0.411159	0.395577	-1.420655
H	0.717889	1.307437	-0.417494
H	-4.523200	5.229810	-0.289597
H	-4.637025	3.596407	-0.965402
H	-5.484270	4.001672	0.527337
H	-4.090103	4.425211	2.691348
H	-2.335725	4.269218	2.616391
H	-3.140672	5.631640	1.823292
H	3.875983	-2.204227	2.067628
H	3.295109	-3.788784	1.554721
H	4.470645	-2.917412	0.552612
H	3.981970	1.510765	1.450165

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	O8	1.457316
S1	C16	1.766708
S1	O9	1.456660
S1	C17	1.809115
F2	C23	1.338991
F3	C23	1.331353
F4	C23	1.335898
F5	C25	1.346003
F6	C25	1.346936
O7	C14	1.471658
O7	N11	1.343571
O10	C25	1.373170
O10	C22	1.348669
N11	C16	1.265471
N12	C24	1.446769
N12	N13	1.321925
N12	C22	1.343455
N13	C21	1.315089
C14	C19	1.515921
C14	C18	1.512185
C14	C15	1.539201
C15	C16	1.486469
C15	H27	1.090608
C15	H26	1.092934
C17	C20	1.481420
C17	H29	1.089443
C17	H28	1.089172
C18	H31	1.090447
C18	H30	1.090935
C18	H32	1.090281
C19	H35	1.090857
C19	H33	1.090557
C19	H34	1.091677
C20	C22	1.378542
C20	C21	1.406468
C21	C23	1.489985
C24	H36	1.085517
C24	H37	1.086280
C24	H38	1.087834
C25	H39	1.087340

Solvation input


CPCM Dielectric	-0.03865485Eh
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	-1828.41867590	Eh
Nuclear Repulsion	2717.32177278	Eh
Electronic Energy	-4545.74044868	Eh
One Electron Energy	-7924.39967704	Eh
Two Electron Energy	3378.65922837	Eh
Potential Energy	-3650.75494910	Eh
Kinetic Energy	1822.33627321	Eh
Virial Ratio	2.00333770
Dispersion correction	-0.020988539	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.45128	21.85908	0.40780
y	29.67092	-27.50625	2.16467
z	17.15277	-16.02958	1.12319
μ [Debye]			6.28481

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1828.4186759	Eh
Final Single Point Energy	-1828.43966443
CPCM Dielectric	-0.03865485	Eh
Nuclear Repulsion	2717.32177278	Eh
Dispersion correction	-0.020988539	Eh

Report data

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