pyroxasulfone_CONF32_water

Title:	pyroxasulfone_CONF32_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365816
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_CONF32_water
S	-2.278795	0.016641	-0.199343
F	-0.999982	-2.624355	-2.427277
F	0.989407	-3.114769	-3.088865
F	0.194514	-4.011230	-1.303425
F	2.881177	-0.144797	2.490885
F	0.856155	-0.634390	3.016054
O	-1.113169	2.905607	2.003527
O	-3.600324	-0.236737	0.362382
O	-2.116373	0.107814	-1.645840
O	1.220548	0.702155	1.260967
N	-1.641196	1.708301	1.706388
N	2.263888	-0.399435	-0.534532
N	2.022365	-1.332818	-1.438875
C	-0.945666	3.709349	0.777231
C	-1.103016	2.673041	-0.346896
C	-1.661628	1.548362	0.446457
C	-1.147716	-1.229466	0.463369
C	0.421539	4.352908	0.829922
C	-2.065784	4.730837	0.761167
C	0.214736	-1.098360	-0.102920
C	0.800564	-1.756800	-1.198609
C	1.217652	-0.238901	0.295374
C	0.245619	-2.873335	-2.011828
C	3.544792	0.274745	-0.507150
C	1.629989	0.350415	2.521733
H	-0.155491	2.391771	-0.814866
H	-1.776225	3.015973	-1.132799
H	-1.176075	-1.119335	1.547089
H	-1.613172	-2.188485	0.226179
H	0.520234	4.999987	1.702218
H	1.215333	3.606152	0.855300
H	0.567838	4.968529	-0.057659
H	-3.045571	4.250041	0.755973
H	-2.008241	5.392193	1.626431
H	-1.991393	5.345068	-0.136451
H	4.288582	-0.330940	0.005165
H	3.864903	0.447483	-1.529823
H	3.448481	1.233267	-0.007204
H	1.578283	1.232648	3.154036

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	1.458440
S1	C16	1.773167
S1	O8	1.458141
S1	C17	1.808676
F2	C23	1.336455
F3	C23	1.330984
F4	C23	1.341362
F5	C25	1.345978
F6	C25	1.346482
O7	N11	1.341881
O7	C14	1.475758
O10	C25	1.371457
O10	C22	1.348319
N11	C16	1.270206
N12	C24	1.447751
N12	C22	1.345037
N12	N13	1.321883
N13	C21	1.315403
C14	C19	1.516034
C14	C15	1.536995
C14	C18	1.512017
C15	H26	1.093578
C15	H27	1.090163
C15	C16	1.485382
C17	C20	1.481265
C17	H29	1.092074
C17	H28	1.089671
C18	H31	1.090136
C18	H32	1.090042
C18	H30	1.090574
C19	H33	1.091409
C19	H34	1.090589
C19	H35	1.090198
C20	C22	1.379546
C20	C21	1.406155
C21	C23	1.488603
C24	H38	1.085351
C24	H37	1.085435
C24	H36	1.087449
C25	H39	1.086653

Solvation input


CPCM Dielectric	-0.04908075Eh
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	-1828.41873319	Eh
Nuclear Repulsion	2830.32609347	Eh
Electronic Energy	-4658.74482665	Eh
One Electron Energy	-8148.73948503	Eh
Two Electron Energy	3489.99465838	Eh
Potential Energy	-3650.71840923	Eh
Kinetic Energy	1822.29967604	Eh
Virial Ratio	2.00335788
Dispersion correction	-0.024507328	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.58788	2.49563	3.08351
y	40.67355	-37.40832	3.26523
z	6.49194	-5.26468	1.22726
μ [Debye]			11.83397

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1828.41873319	Eh
Final Single Point Energy	-1828.44324052
CPCM Dielectric	-0.04908075	Eh
Nuclear Repulsion	2830.32609347	Eh
Dispersion correction	-0.024507328	Eh

Report data

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