pyroxasulfone_CONF90_octanol

Title:	pyroxasulfone_CONF90_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365822
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_CONF90_octanol
S	-2.233705	-0.183864	-0.010492
F	-0.362253	-2.342566	-2.995874
F	1.021678	-3.755813	-2.169178
F	-0.859691	-3.396633	-1.184061
F	3.169965	-0.256490	2.339147
F	1.188566	-0.445263	3.151694
O	-0.437146	3.082415	-0.787943
O	-3.418826	-0.169084	0.838747
O	-2.323776	-0.643529	-1.387886
O	1.483488	0.775170	1.301539
N	-0.863887	1.828015	-0.984629
N	2.301896	-0.345140	-0.593351
N	1.958490	-1.295295	-1.443372
C	-1.095238	3.672176	0.390814
C	-1.733143	2.456320	1.083090
C	-1.583769	1.458746	-0.008109
C	-0.950791	-1.129362	0.838388
C	-2.143059	4.640911	-0.124037
C	-0.028436	4.353730	1.217688
C	0.333023	-1.059908	0.106725
C	0.783047	-1.731171	-1.043289
C	1.365047	-0.178585	0.353879
C	0.138107	-2.806486	-1.846660
C	3.567018	0.339815	-0.743016
C	2.013323	0.406819	2.513180
H	-2.773906	2.630910	1.356497
H	-1.199066	2.142221	1.984468
H	-0.885111	-0.716289	1.844199
H	-1.350823	-2.140913	0.931589
H	-1.688343	5.436650	-0.715623
H	-2.886484	4.134051	-0.742350
H	-2.666458	5.103060	0.713689
H	-0.475737	4.779191	2.116292
H	0.744317	3.650107	1.527922
H	0.444099	5.167032	0.665487
H	3.539171	1.290726	-0.219461
H	4.381369	-0.267162	-0.352348
H	3.733994	0.528690	-1.799628
H	2.166040	1.303695	3.108562

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	1.766519
S1	O9	1.454860
S1	C17	1.805667
S1	O8	1.458059
F2	C23	1.336516
F3	C23	1.336390
F4	C23	1.335257
F5	C25	1.344651
F6	C25	1.346836
O7	C14	1.473218
O7	N11	1.339520
O10	C22	1.349717
O10	C25	1.372764
N11	C16	1.268141
N12	C22	1.342636
N12	N13	1.320325
N12	C24	1.446408
N13	C21	1.315949
C14	C15	1.537685
C14	C18	1.517052
C14	C19	1.512053
C15	H27	1.093791
C15	H26	1.090147
C15	C16	1.485995
C17	H28	1.089311
C17	H29	1.091763
C17	C20	1.479302
C18	H30	1.090844
C18	H31	1.091741
C18	H32	1.090556
C19	H34	1.090173
C19	H35	1.090722
C19	H33	1.090222
C20	C22	1.379452
C20	C21	1.405577
C21	C23	1.489179
C24	H38	1.086271
C24	H36	1.085872
C24	H37	1.088214
C25	H39	1.087285

Solvation input


CPCM Dielectric	-0.04694217Eh
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	-1828.41915549	Eh
Nuclear Repulsion	2840.17474176	Eh
Electronic Energy	-4668.59389725	Eh
One Electron Energy	-8169.22816613	Eh
Two Electron Energy	3500.63426888	Eh
Potential Energy	-3650.76344714	Eh
Kinetic Energy	1822.34429165	Eh
Virial Ratio	2.00333354
Dispersion correction	-0.024227312	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.58040	4.87835	2.29795
y	40.27479	-36.87432	3.40047
z	10.90596	-7.18403	3.72192
μ [Debye]			14.08268

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1828.41915549	Eh
Final Single Point Energy	-1828.4433828
CPCM Dielectric	-0.04694217	Eh
Nuclear Repulsion	2840.17474176	Eh
Dispersion correction	-0.024227312	Eh

Report data

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