pyroxasulfone_CONF25_water

Title:	pyroxasulfone_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365818
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_CONF25_water
S	-1.299627	0.838560	-1.560938
F	0.807881	-2.925822	-2.760483
F	0.178333	-4.456073	-1.383229
F	-1.225458	-2.976944	-2.068394
F	2.771747	1.307392	0.144423
F	3.233770	0.227437	1.944680
O	-0.333778	3.640790	0.838432
O	-2.288664	-0.151289	-1.148175
O	-1.504434	1.589391	-2.795088
O	1.089309	0.542623	1.405255
N	-0.265530	2.870745	-0.260056
N	0.923405	-1.801608	1.435595
N	0.641771	-2.817297	0.637968
C	-1.572037	3.350140	1.586194
C	-2.043945	2.018144	0.983469
C	-1.178985	1.990134	-0.222032
C	0.335204	0.072414	-1.643222
C	-2.543650	4.476186	1.287324
C	-1.211637	3.259872	3.050803
C	0.554453	-0.890162	-0.539985
C	0.413786	-2.288915	-0.544372
C	0.897252	-0.632151	0.770369
C	0.043358	-3.167847	-1.686422
C	1.245610	-2.035727	2.827986
C	2.349312	1.088078	1.403363
H	-3.107828	2.024012	0.746369
H	-1.845768	1.155390	1.624918
H	0.367291	-0.402987	-2.624975
H	1.056619	0.888804	-1.661335
H	-2.144177	5.437525	1.611770
H	-2.768769	4.535984	0.220864
H	-3.481895	4.304645	1.815210
H	-2.106095	3.039171	3.633224
H	-0.487067	2.465301	3.232001
H	-0.800154	4.201153	3.416567
H	2.289561	-2.318593	2.940923
H	1.045239	-1.141701	3.410099
H	0.613944	-2.838135	3.196429
H	2.318198	2.017043	1.966869

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	1.770126
S1	O9	1.459047
S1	O8	1.458893
S1	C17	1.807325
F2	C23	1.340402
F3	C23	1.330290
F4	C23	1.338746
F5	C25	1.345912
F6	C25	1.347588
O7	N11	1.343243
O7	C14	1.475436
O10	C22	1.349096
O10	C25	1.373001
N11	C16	1.269378
N12	C24	1.448234
N12	N13	1.321798
N12	C22	1.345674
N13	C21	1.314950
C14	C18	1.517015
C14	C19	1.510998
C14	C15	1.536290
C15	C16	1.483972
C15	H27	1.093195
C15	H26	1.089999
C17	C20	1.480458
C17	H29	1.089615
C17	H28	1.091272
C18	H30	1.090420
C18	H31	1.091600
C18	H32	1.090135
C19	H35	1.090464
C19	H33	1.089944
C19	H34	1.090494
C20	C22	1.378807
C20	C21	1.405815
C21	C23	1.487957
C24	H36	1.087475
C24	H37	1.085489
C24	H38	1.085638
C25	H39	1.086960

Solvation input


CPCM Dielectric	-0.04824114Eh
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	-1828.41845719	Eh
Nuclear Repulsion	2822.27055421	Eh
Electronic Energy	-4650.68901140	Eh
One Electron Energy	-8132.80708135	Eh
Two Electron Energy	3482.11806995	Eh
Potential Energy	-3650.72609447	Eh
Kinetic Energy	1822.30763728	Eh
Virial Ratio	2.00335334
Dispersion correction	-0.024171181	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.74236	14.56558	0.82322
y	29.37864	-27.85353	1.52511
z	26.34132	-21.98582	4.35550
μ [Debye]			11.91506

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1828.41845719	Eh
Final Single Point Energy	-1828.44262837
CPCM Dielectric	-0.04824114	Eh
Nuclear Repulsion	2822.27055421	Eh
Dispersion correction	-0.024171181	Eh

Report data

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