pyroxasulfone_CONF18_gas

Title:	pyroxasulfone_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365859
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_CONF18_gas
S	0.012911	1.723972	1.268653
F	-1.402902	-3.688919	0.156010
F	-0.953398	-2.839561	2.084611
F	-2.077821	-1.703067	0.650290
F	3.753559	0.523346	-2.141421
F	3.979902	1.895511	-0.495340
O	-2.009856	1.072565	-1.898743
O	1.135025	2.362824	0.605191
O	-0.645378	2.351611	2.400346
O	3.086021	-0.038254	-0.091119
N	-0.920095	1.196266	-1.135422
N	1.940204	-1.919540	-0.938241
N	0.841309	-2.620988	-0.723895
C	-3.209476	1.451304	-1.145413
C	-2.717626	1.514835	0.310714
C	-1.251637	1.443060	0.063674
C	0.551325	0.069795	1.791578
C	-4.260962	0.389859	-1.392831
C	-3.637980	2.819742	-1.646524
C	0.898619	-0.855326	0.686993
C	0.208722	-2.000432	0.243289
C	2.015849	-0.846134	-0.121630
C	-1.057489	-2.572120	0.775462
C	2.879508	-2.368019	-1.942140
C	3.165667	0.987816	-1.016175
H	-3.065742	0.681834	0.925021
H	-3.009092	2.435934	0.815538
H	1.410177	0.281827	2.434827
H	-0.240625	-0.327761	2.424791
H	-5.170690	0.630488	-0.841978
H	-4.518161	0.330920	-2.450430
H	-3.917669	-0.591388	-1.068408
H	-3.869363	2.794371	-2.711169
H	-4.530509	3.151046	-1.114456
H	-2.857453	3.564951	-1.485658
H	2.775893	-3.445004	-2.026502
H	2.671028	-1.911104	-2.906846
H	3.894065	-2.126420	-1.641451
H	2.195746	1.414191	-1.269109

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	1.451897
S1	O8	1.451707
S1	C17	1.816492
S1	C16	1.769171
F2	C23	1.322978
F3	C23	1.340235
F4	C23	1.346105
F5	C25	1.351861
F6	C25	1.325955
O7	N11	1.336241
O7	C14	1.466301
O10	C25	1.383796
O10	C22	1.341219
N11	C16	1.268329
N12	C22	1.350843
N12	N13	1.321190
N12	C24	1.446112
N13	C21	1.311755
C14	C19	1.518997
C14	C15	1.538265
C14	C18	1.514432
C15	C16	1.488390
C15	H27	1.090056
C15	H26	1.091993
C17	H29	1.089125
C17	H28	1.093780
C17	C20	1.482083
C18	H32	1.089011
C18	H30	1.090388
C18	H31	1.090019
C19	H33	1.089794
C19	H35	1.091071
C19	H34	1.090627
C20	C22	1.379188
C20	C21	1.408580
C21	C23	1.487725
C24	H38	1.085408
C24	H37	1.087609
C24	H36	1.085242
C25	H39	1.089274

Total SCF energy

	Value	Units
Total Energy	-1828.39637969	Eh
Nuclear Repulsion	2822.61351622	Eh
Electronic Energy	-4651.00989591	Eh
One Electron Energy	-8133.58892086	Eh
Two Electron Energy	3482.57902495	Eh
Potential Energy	-3650.77423858	Eh
Kinetic Energy	1822.37785889	Eh
Virial Ratio	2.00330256
Dispersion correction	-0.023886024	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.53948	19.58104	-0.95844
y	11.91910	-12.51012	-0.59102
z	-9.87587	9.32608	-0.54978
μ [Debye]			3.18504

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1828.39637969	Eh
Final Single Point Energy	-1828.42026571
Nuclear Repulsion	2822.61351622	Eh
Dispersion correction	-0.023886024	Eh

Report data

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