pyroxasulfone_CONF21_gas

Title:	pyroxasulfone_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365857
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_CONF21_gas
S	0.022872	1.807318	1.304139
F	-0.835058	-2.869942	2.331266
F	-2.038696	-1.525751	1.173695
F	-1.593186	-3.495323	0.415012
F	3.638749	0.487293	-2.197653
F	3.933784	1.879407	-0.578584
O	-1.962485	0.952549	-1.841413
O	1.134025	2.442769	0.618024
O	-0.649240	2.462470	2.411863
O	3.031037	-0.037664	-0.121509
N	-0.886289	1.133821	-1.072417
N	1.792164	-1.905697	-0.865799
N	0.696083	-2.580778	-0.565540
C	-3.186528	1.310279	-1.116864
C	-2.701619	1.552323	0.325280
C	-1.232797	1.455438	0.104271
C	0.602004	0.182488	1.883569
C	-4.147881	0.146090	-1.246665
C	-3.728418	2.579403	-1.750304
C	0.880758	-0.790812	0.802252
C	0.141392	-1.929030	0.428926
C	1.942628	-0.819881	-0.076154
C	-1.082906	-2.470383	1.077964
C	2.645626	-2.377826	-1.933862
C	3.091711	0.974963	-1.061924
H	-3.061166	0.805990	1.035258
H	-2.991911	2.530343	0.711393
H	1.500243	0.430405	2.455883
H	-0.146226	-0.183636	2.584494
H	-4.396435	-0.043393	-2.290979
H	-3.727285	-0.765363	-0.824264
H	-5.075761	0.366846	-0.718137
H	-3.010835	3.397511	-1.676263
H	-3.963162	2.426080	-2.803586
H	-4.643010	2.888975	-1.243163
H	2.501069	-3.450099	-2.016333
H	2.386624	-1.907739	-2.880396
H	3.686222	-2.170817	-1.703430
H	2.119029	1.409849	-1.290580

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	1.451899
S1	O8	1.452313
S1	C17	1.819672
S1	C16	1.772063
F2	C23	1.338597
F3	C23	1.347230
F4	C23	1.323024
F5	C25	1.351648
F6	C25	1.326923
O7	C14	1.466705
O7	N11	1.335070
O10	C25	1.383284
O10	C22	1.341102
N11	C16	1.268109
N12	C22	1.350990
N12	N13	1.321848
N12	C24	1.446396
N13	C21	1.312029
C14	C15	1.540617
C14	C19	1.518409
C14	C18	1.515382
C15	C16	1.488513
C15	H27	1.090814
C15	H26	1.091034
C17	H29	1.088665
C17	H28	1.093544
C17	C20	1.481305
C18	H31	1.089068
C18	H32	1.090429
C18	H30	1.090080
C19	H33	1.090737
C19	H35	1.090644
C19	H34	1.089961
C20	C22	1.378409
C20	C21	1.407684
C21	C23	1.487689
C24	H38	1.085722
C24	H37	1.088113
C24	H36	1.085112
C25	H39	1.089734

Total SCF energy

	Value	Units
Total Energy	-1828.39602334	Eh
Nuclear Repulsion	2833.26330797	Eh
Electronic Energy	-4661.65933131	Eh
One Electron Energy	-8154.86824138	Eh
Two Electron Energy	3493.20891007	Eh
Potential Energy	-3650.76636734	Eh
Kinetic Energy	1822.37034400	Eh
Virial Ratio	2.00330651
Dispersion correction	-0.024251211	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.65080	19.65181	-0.99899
y	10.45555	-11.09425	-0.63870
z	-11.18400	10.55710	-0.62690
μ [Debye]			3.40916

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1828.39602334	Eh
Final Single Point Energy	-1828.42027455
Nuclear Repulsion	2833.26330797	Eh
Dispersion correction	-0.024251211	Eh

Report data

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