pyroxasulfone_CONF84_water

Title:	pyroxasulfone_CONF84_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365812
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_water
S	-0.329461	1.620420	-1.665750
F	-1.387529	-2.149215	-1.367622
F	-0.357928	-3.737877	-0.350497
F	-1.855189	-2.605488	0.684431
F	3.812752	0.158844	-1.321686
F	4.516011	-0.264300	0.665607
O	-3.470641	0.598978	0.245776
O	-0.948095	1.872168	-2.961330
O	0.539694	2.635997	-1.078159
O	2.648565	0.944134	0.420838
N	-2.633608	0.691300	-0.795651
N	1.617036	-0.803031	1.616710
N	0.667872	-1.711037	1.476332
C	-2.938406	1.320139	1.420549
C	-1.563326	1.819930	0.944349
C	-1.590570	1.332117	-0.456399
C	0.582405	0.063912	-1.772501
C	-2.841561	0.328457	2.558341
C	-3.896428	2.454182	1.719452
C	0.843252	-0.512893	-0.431726
C	0.191536	-1.549928	0.259184
C	1.765037	-0.073874	0.497672
C	-0.856329	-2.504822	-0.196869
C	2.352815	-0.708443	2.860738
C	3.900934	0.672388	-0.080327
H	-0.734018	1.391724	1.510312
H	-1.472024	2.905770	0.993688
H	0.004176	-0.596143	-2.413640
H	1.496175	0.323914	-2.310867
H	-3.818302	-0.088767	2.805437
H	-2.162059	-0.488800	2.319273
H	-2.458910	0.831057	3.446831
H	-3.976164	3.139595	0.874852
H	-4.891440	2.079000	1.960701
H	-3.536254	3.021458	2.577868
H	1.666971	-0.900693	3.678561
H	3.157710	-1.437679	2.888185
H	2.760530	0.289572	2.975569
H	4.472913	1.595932	-0.085329

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	1.460168
S1	C17	1.807101
S1	O8	1.457605
S1	C16	1.770888
F2	C23	1.333901
F3	C23	1.338817
F4	C23	1.335868
F5	C25	1.346282
F6	C25	1.346151
O7	C14	1.477646
O7	N11	1.339297
O10	C22	1.350135
O10	C25	1.376023
N11	C16	1.270302
N12	C22	1.343808
N12	N13	1.321020
N12	C24	1.448421
N13	C21	1.316929
C14	C19	1.514332
C14	C15	1.538637
C14	C18	1.512410
C15	H27	1.090788
C15	C16	1.483509
C15	H26	1.091525
C17	H29	1.091977
C17	C20	1.482708
C17	H28	1.086775
C18	H32	1.090157
C18	H30	1.090484
C18	H31	1.089397
C19	H35	1.090140
C19	H34	1.090418
C19	H33	1.090641
C20	C22	1.380654
C20	C21	1.406247
C21	C23	1.489237
C24	H37	1.086460
C24	H36	1.084517
C24	H38	1.084182
C25	H39	1.086333

Solvation input


CPCM Dielectric	-0.04937985Eh
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	-1828.41688060	Eh
Nuclear Repulsion	2854.90250933	Eh
Electronic Energy	-4683.31938992	Eh
One Electron Energy	-8198.10792126	Eh
Two Electron Energy	3514.78853134	Eh
Potential Energy	-3650.72859917	Eh
Kinetic Energy	1822.31171857	Eh
Virial Ratio	2.00335023
Dispersion correction	-0.024959966	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.21823	15.52762	2.30939
y	19.23646	-18.51957	0.71689
z	21.44124	-18.04287	3.39837
μ [Debye]			10.60150

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1828.4168806	Eh
Final Single Point Energy	-1828.44184056
CPCM Dielectric	-0.04937985	Eh
Nuclear Repulsion	2854.90250933	Eh
Dispersion correction	-0.024959966	Eh

Report data

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