pyroxasulfone_CONF92_octanol

Title:	pyroxasulfone_CONF92_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365820
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_CONF92_octanol
S	-1.749544	0.390634	-0.848259
F	0.605034	-3.110397	-2.994544
F	0.312803	-4.659935	-1.529838
F	-1.239458	-3.210825	-1.898472
F	3.548525	0.666472	1.222916
F	2.160931	2.292367	1.548065
O	-0.385710	3.749391	0.370352
O	-2.208225	-0.565063	0.151280
O	-2.633620	0.741334	-1.952787
O	1.345048	0.322918	1.224242
N	-0.430625	2.627568	-0.364699
N	1.637412	-1.995316	1.052512
N	1.307714	-3.013892	0.277724
C	-1.533258	3.812101	1.290404
C	-2.182396	2.421415	1.154445
C	-1.387089	1.892927	0.016043
C	-0.155043	-0.144499	-1.532259
C	-2.443627	4.918164	0.794625
C	-0.985373	4.082742	2.674620
C	0.542245	-1.093883	-0.636604
C	0.648277	-2.491637	-0.732771
C	1.202995	-0.829159	0.543254
C	0.085364	-3.376046	-1.788406
C	2.402262	-2.214821	2.260645
C	2.357958	1.175753	0.844590
H	-3.249577	2.476091	0.934506
H	-2.054985	1.797485	2.041916
H	-0.404137	-0.584056	-2.498791
H	0.420695	0.758872	-1.740732
H	-3.312392	5.006069	1.447775
H	-1.929369	5.880295	0.790969
H	-2.803772	4.715791	-0.215639
H	-0.301790	3.294577	2.991891
H	-0.457318	5.036666	2.712326
H	-1.803274	4.127647	3.394176
H	3.468509	-2.234121	2.043471
H	2.193003	-1.430027	2.981174
H	2.104414	-3.168813	2.685112
H	2.383346	1.386827	-0.226095

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	C16	1.770671
S1	O9	1.457588
S1	O8	1.456991
S1	C17	1.815670
F2	C23	1.339924
F3	C23	1.329269
F4	C23	1.339614
F5	C25	1.349054
F6	C25	1.334363
O7	N11	1.341940
O7	C14	1.472173
O10	C22	1.345810
O10	C25	1.377480
N11	C16	1.264708
N12	N13	1.321550
N12	C24	1.446639
N12	C22	1.344613
N13	C21	1.314803
C14	C19	1.513102
C14	C18	1.515897
C14	C15	1.540738
C15	C16	1.485857
C15	H27	1.092304
C15	H26	1.090980
C17	C20	1.479776
C17	H29	1.091336
C17	H28	1.090616
C18	H31	1.090949
C18	H32	1.091464
C18	H30	1.090452
C19	H33	1.090482
C19	H34	1.090979
C19	H35	1.090293
C20	C22	1.377946
C20	C21	1.405065
C21	C23	1.487755
C24	H37	1.085750
C24	H36	1.088310
C24	H38	1.085811
C25	H39	1.091587

Solvation input


CPCM Dielectric	-0.03928115Eh
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	-1828.41731489	Eh
Nuclear Repulsion	2780.54609250	Eh
Electronic Energy	-4608.96340739	Eh
One Electron Energy	-8049.39711656	Eh
Two Electron Energy	3440.43370917	Eh
Potential Energy	-3650.74067472	Eh
Kinetic Energy	1822.32335983	Eh
Virial Ratio	2.00334406
Dispersion correction	-0.022965591	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.29310	11.60112	1.30802
y	32.42601	-30.38282	2.04319
z	19.90231	-17.93931	1.96300
μ [Debye]			7.93224

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1828.41731489	Eh
Final Single Point Energy	-1828.44028048
CPCM Dielectric	-0.03928115	Eh
Nuclear Repulsion	2780.5460925	Eh
Dispersion correction	-0.022965591	Eh

Report data

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