pyroxasulfone_CONF90_water

Title:	pyroxasulfone_CONF90_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365808
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_CONF90_water
S	-2.243963	-0.180922	-0.055790
F	-0.350807	-2.358885	-2.992683
F	0.996208	-3.783822	-2.127354
F	-0.889805	-3.377163	-1.172328
F	3.285874	0.013235	2.345578
F	1.352054	-0.558992	3.092771
O	-0.500036	3.110718	-0.842893
O	-3.454946	-0.174051	0.760306
O	-2.309295	-0.654708	-1.432544
O	1.462723	0.779969	1.300920
N	-0.927943	1.857907	-1.053833
N	2.307879	-0.366024	-0.575408
N	1.963625	-1.321269	-1.421368
C	-1.103445	3.668106	0.382390
C	-1.727323	2.436964	1.060107
C	-1.609037	1.464739	-0.054157
C	-0.967778	-1.103022	0.829270
C	-2.157492	4.664655	-0.057046
C	0.003619	4.308372	1.188187
C	0.321733	-1.051795	0.105632
C	0.777518	-1.739012	-1.031662
C	1.362101	-0.181977	0.360578
C	0.127073	-2.814181	-1.828778
C	3.582269	0.307460	-0.716168
C	2.024343	0.453005	2.513029
H	-2.761107	2.608406	1.360809
H	-1.173083	2.101494	1.941162
H	-0.906419	-0.656897	1.822494
H	-1.368207	-2.111579	0.950158
H	-1.715321	5.479720	-0.630876
H	-2.926892	4.188084	-0.666820
H	-2.645203	5.095244	0.817690
H	-0.410767	4.729744	2.104060
H	0.765119	3.579860	1.467112
H	0.479736	5.118563	0.634868
H	3.541428	1.281697	-0.238466
H	4.382215	-0.282827	-0.274259
H	3.780669	0.447361	-1.774297
H	2.005613	1.338236	3.142852

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	1.763897
S1	O9	1.457461
S1	C17	1.806169
S1	O8	1.460322
F2	C23	1.338035
F3	C23	1.335944
F4	C23	1.334884
F5	C25	1.346439
F6	C25	1.346184
O7	C14	1.475162
O7	N11	1.340573
O10	C25	1.375329
O10	C22	1.348966
N11	C16	1.271936
N12	C22	1.343294
N12	N13	1.321610
N12	C24	1.448262
N13	C21	1.316522
C14	C15	1.537607
C14	C18	1.515661
C14	C19	1.511569
C15	H27	1.093609
C15	H26	1.090194
C15	C16	1.483508
C17	H28	1.090544
C17	H29	1.091854
C17	C20	1.479566
C18	H30	1.090471
C18	H31	1.091293
C18	H32	1.090152
C19	H34	1.090143
C19	H35	1.090531
C19	H33	1.089997
C20	C22	1.379836
C20	C21	1.404794
C21	C23	1.488107
C24	H38	1.085620
C24	H36	1.085820
C24	H37	1.087950
C25	H39	1.086583

Solvation input


CPCM Dielectric	-0.05770850Eh
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	-1828.42005830	Eh
Nuclear Repulsion	2835.82999161	Eh
Electronic Energy	-4664.25004991	Eh
One Electron Energy	-8160.41517873	Eh
Two Electron Energy	3496.16512881	Eh
Potential Energy	-3650.72655045	Eh
Kinetic Energy	1822.30649214	Eh
Virial Ratio	2.00335485
Dispersion correction	-0.024254594	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.86143	5.19262	2.33119
y	39.98429	-36.49597	3.48832
z	11.21584	-7.13343	4.08241
μ [Debye]			14.87960

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1828.4200583	Eh
Final Single Point Energy	-1828.4443129
CPCM Dielectric	-0.0577085	Eh
Nuclear Repulsion	2835.82999161	Eh
Dispersion correction	-0.024254594	Eh

Report data

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