pyroxasulfone_CONF9_water

Title:	pyroxasulfone_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365809
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_CONF9_water
S	-0.106358	1.916489	-0.995578
F	-1.422772	-3.256369	0.742204
F	-1.978567	-1.602603	-0.519151
F	-0.687593	-3.142221	-1.276119
F	3.673229	0.136611	-1.688761
F	4.573595	-0.973913	-0.083975
O	-2.322413	1.474178	2.069239
O	-0.678379	2.566117	-2.171327
O	0.988059	2.565145	-0.284237
O	2.973430	0.511537	0.404264
N	-1.186225	1.608195	1.375165
N	1.931498	-1.305660	1.450558
N	0.875180	-2.090866	1.339808
C	-3.498991	1.554286	1.180923
C	-2.882308	1.604073	-0.229164
C	-1.444438	1.677071	0.131668
C	0.417778	0.255796	-1.484035
C	-4.233415	2.833507	1.525453
C	-4.336507	0.320067	1.430291
C	0.859070	-0.565438	-0.331009
C	0.223277	-1.661649	0.281177
C	1.975423	-0.395700	0.461902
C	-0.969467	-2.416857	-0.184871
C	2.871948	-1.478292	2.538818
C	4.051905	0.226425	-0.399443
H	-3.206542	2.480338	-0.791753
H	-3.112993	0.724624	-0.832219
H	-0.419011	-0.188296	-2.022379
H	1.209150	0.433324	-2.216455
H	-3.600675	3.708838	1.371392
H	-5.108109	2.936613	0.882983
H	-4.575888	2.827948	2.560762
H	-4.695357	0.288454	2.459639
H	-5.207185	0.329388	0.774497
H	-3.773745	-0.591016	1.229305
H	3.162466	-0.510886	2.937313
H	2.377830	-2.045092	3.319907
H	3.755425	-2.019395	2.212135
H	4.788313	1.015329	-0.272178

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	1.460004
S1	O9	1.457570
S1	C17	1.808649
S1	C16	1.765917
F2	C23	1.330313
F3	C23	1.339043
F4	C23	1.340309
F5	C25	1.346775
F6	C25	1.346288
O7	C14	1.476434
O7	N11	1.338141
O10	C22	1.349970
O10	C25	1.374897
N11	C16	1.271889
N12	C22	1.344395
N12	C24	1.448640
N12	N13	1.320841
N13	C21	1.315258
C14	C18	1.514756
C14	C15	1.539845
C14	C19	1.512255
C15	C16	1.484250
C15	H26	1.090630
C15	H27	1.091019
C17	H29	1.092806
C17	H28	1.089609
C17	C20	1.482779
C18	H30	1.091008
C18	H32	1.090497
C18	H31	1.090178
C19	H35	1.089573
C19	H34	1.090061
C19	H33	1.090564
C20	C22	1.379769
C20	C21	1.407367
C21	C23	1.486667
C24	H36	1.085851
C24	H37	1.084212
C24	H38	1.086299
C25	H39	1.086675

Solvation input


CPCM Dielectric	-0.04658901Eh
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	-1828.41790037	Eh
Nuclear Repulsion	2817.21485275	Eh
Electronic Energy	-4645.63275312	Eh
One Electron Energy	-8123.65420521	Eh
Two Electron Energy	3478.02145209	Eh
Potential Energy	-3650.72061054	Eh
Kinetic Energy	1822.30271017	Eh
Virial Ratio	2.00335575
Dispersion correction	-0.023413809	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.34431	21.17333	-0.17098
y	16.70513	-17.33520	-0.63007
z	12.60725	-12.30752	0.29973
μ [Debye]			1.82595

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1828.41790037	Eh
Final Single Point Energy	-1828.44131418
CPCM Dielectric	-0.04658901	Eh
Nuclear Repulsion	2817.21485275	Eh
Dispersion correction	-0.023413809	Eh

Report data

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