pyroxasulfone_CONF62_octanol

Title:	pyroxasulfone_CONF62_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365832
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_CONF62_octanol
S	-0.896601	0.345943	0.727943
F	-1.437098	-2.723863	-1.356277
F	-0.173327	-4.468232	-1.420398
F	-0.916759	-3.757532	0.460402
F	2.633875	2.156843	0.429307
F	4.479657	1.124840	0.821784
O	-2.970030	3.170169	-0.791651
O	0.098166	0.824256	1.681914
O	-1.731169	-0.786642	1.107187
O	2.996328	0.191404	-0.493668
N	-2.104810	2.142877	-0.781278
N	2.817784	-2.132949	-0.315448
N	1.922058	-3.098549	-0.411363
C	-3.544434	3.380974	0.548029
C	-2.745458	2.415115	1.444027
C	-1.969273	1.703928	0.396660
C	-0.091492	-0.013375	-0.847467
C	-5.010795	3.006851	0.470885
C	-3.329532	4.834764	0.908923
C	0.895269	-1.099748	-0.636126
C	0.764169	-2.500679	-0.596661
C	2.249933	-0.923997	-0.447301
C	-0.445865	-3.359885	-0.726613
C	4.226882	-2.429486	-0.172533
C	3.160388	0.942632	0.650181
H	-3.386205	1.741438	2.015164
H	-2.084134	2.925937	2.147692
H	-0.867635	-0.269461	-1.566986
H	0.396608	0.903091	-1.181799
H	-5.543164	3.636489	-0.243262
H	-5.140439	1.963980	0.176732
H	-5.479745	3.138029	1.446867
H	-3.839241	5.497282	0.208077
H	-3.730233	5.031422	1.903827
H	-2.268998	5.089860	0.918711
H	4.322215	-3.480729	0.079502
H	4.756346	-2.233470	-1.103305
H	4.662601	-1.834031	0.625763
H	2.724197	0.492508	1.541887

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	1.457079
S1	C16	1.761958
S1	O8	1.458906
S1	C17	1.805333
F2	C23	1.335494
F3	C23	1.335682
F4	C23	1.337486
F5	C25	1.341756
F6	C25	1.342802
O7	C14	1.472794
O7	N11	1.343146
O10	C22	1.342898
O10	C25	1.378278
N11	C16	1.264351
N12	N13	1.320571
N12	C24	1.447037
N12	C22	1.342164
N13	C21	1.316241
C14	C19	1.513252
C14	C18	1.515300
C14	C15	1.540798
C15	H27	1.092444
C15	H26	1.091144
C15	C16	1.485001
C17	H28	1.088892
C17	C20	1.482757
C17	H29	1.090839
C18	H30	1.090810
C18	H32	1.090717
C18	H31	1.091290
C19	H35	1.090826
C19	H34	1.090445
C19	H33	1.090834
C20	C22	1.379006
C20	C21	1.407605
C21	C23	1.489733
C24	H36	1.085229
C24	H38	1.087058
C24	H37	1.088619
C25	H39	1.089960

Solvation input


CPCM Dielectric	-0.03724726Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1828.41968909	Eh
Nuclear Repulsion	2719.12820448	Eh
Electronic Energy	-4547.54789357	Eh
One Electron Energy	-7927.35358107	Eh
Two Electron Energy	3379.80568750	Eh
Potential Energy	-3650.74504078	Eh
Kinetic Energy	1822.32535169	Eh
Virial Ratio	2.00334426
Dispersion correction	-0.021427309	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.40063	18.85243	0.45180
y	28.96921	-27.15501	1.81420
z	6.97219	-6.54988	0.42231
μ [Debye]			4.87190

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1828.41968909	Eh
Final Single Point Energy	-1828.4411164
CPCM Dielectric	-0.03724726	Eh
Nuclear Repulsion	2719.12820448	Eh
Dispersion correction	-0.021427309	Eh

Report data

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