pyroxasulfone_CONF15_octanol

Title:	pyroxasulfone_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365840
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_CONF15_octanol
S	-0.179100	1.738445	-0.759243
F	-1.750596	-1.447932	1.031120
F	-1.655016	-2.238423	-0.970949
F	-1.181625	-3.493924	0.713633
F	4.528953	1.527405	-1.024313
F	4.637863	0.489651	0.861094
O	-3.809478	0.647571	-0.311585
O	-0.259311	2.751006	-1.805287
O	0.610312	2.008206	0.439307
O	3.356576	-0.277752	-0.792045
N	-2.607511	0.732037	-0.900662
N	2.435789	-1.995323	0.519665
N	1.270360	-2.555960	0.785616
C	-3.872082	1.544333	0.854903
C	-2.400861	1.936428	1.081736
C	-1.823633	1.422609	-0.187650
C	0.389251	0.199731	-1.534048
C	-4.476905	0.766193	2.002657
C	-4.721563	2.736326	0.455426
C	0.952905	-0.794382	-0.593437
C	0.372651	-1.856122	0.126630
C	2.293586	-0.936339	-0.295782
C	-1.055407	-2.262816	0.223939
C	3.653697	-2.533798	1.087264
C	3.802180	0.849299	-0.134162
H	-1.947395	1.443890	1.945368
H	-2.271591	3.012560	1.204101
H	-0.441874	-0.180170	-2.129479
H	1.153725	0.542990	-2.237158
H	-3.880179	-0.110304	2.254779
H	-4.530864	1.400440	2.887988
H	-5.490965	0.439201	1.768191
H	-5.731587	2.425199	0.184728
H	-4.798599	3.433913	1.290168
H	-4.287839	3.273413	-0.390144
H	3.493778	-3.589466	1.283693
H	4.473102	-2.428070	0.381830
H	3.903804	-2.029717	2.018459
H	3.000858	1.469584	0.269028

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	1.460296
S1	O8	1.458054
S1	C17	1.814108
S1	C16	1.769452
F2	C23	1.341218
F3	C23	1.337118
F4	C23	1.330924
F5	C25	1.334315
F6	C25	1.348424
O7	N11	1.341220
O7	C14	1.472683
O10	C25	1.378991
O10	C22	1.345348
N11	C16	1.264808
N12	C24	1.447558
N12	N13	1.320329
N12	C22	1.344107
N13	C21	1.315263
C14	C15	1.539377
C14	C19	1.517250
C14	C18	1.512829
C15	H27	1.090754
C15	H26	1.092742
C15	C16	1.486117
C17	H28	1.090702
C17	H29	1.093897
C17	C20	1.480107
C18	H31	1.090409
C18	H30	1.089906
C18	H32	1.090970
C19	H35	1.091589
C19	H33	1.090975
C19	H34	1.090576
C20	C22	1.380643
C20	C21	1.408007
C21	C23	1.488025
C24	H38	1.088014
C24	H36	1.085630
C24	H37	1.086389
C25	H39	1.090611

Solvation input


CPCM Dielectric	-0.03350384Eh
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	-1828.41710049	Eh
Nuclear Repulsion	2783.02463214	Eh
Electronic Energy	-4611.44173263	Eh
One Electron Energy	-8054.43387288	Eh
Two Electron Energy	3442.99214025	Eh
Potential Energy	-3650.71596845	Eh
Kinetic Energy	1822.29886796	Eh
Virial Ratio	2.00335743
Dispersion correction	-0.023082120	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.40277	20.60751	0.20474
y	13.14877	-13.35436	-0.20559
z	9.46130	-8.07779	1.38351
μ [Debye]			3.59310

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1828.41710049	Eh
Final Single Point Energy	-1828.44018261
CPCM Dielectric	-0.03350384	Eh
Nuclear Repulsion	2783.02463214	Eh
Dispersion correction	-0.023082120	Eh

Report data

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