pyroxasulfone_CONF11_water

Title:	pyroxasulfone_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365819
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_CONF11_water
S	-0.109449	1.939177	-0.970573
F	-1.599231	-2.913220	0.961106
F	-1.943761	-1.433474	-0.566292
F	-0.799265	-3.188874	-1.016468
F	3.744323	-0.045998	-1.728349
F	4.614935	-1.046527	-0.033292
O	-2.359809	1.461772	2.064781
O	-0.668173	2.604089	-2.144235
O	0.970715	2.580635	-0.230506
O	3.038527	0.499482	0.324356
N	-1.218104	1.593290	1.380576
N	1.967500	-1.264220	1.451853
N	0.875072	-2.005380	1.388806
C	-3.529318	1.508797	1.164604
C	-2.900455	1.626127	-0.237288
C	-1.463752	1.675055	0.135174
C	0.450100	0.295960	-1.475939
C	-4.331657	2.738507	1.534256
C	-4.311185	0.230610	1.377605
C	0.878406	-0.525264	-0.320042
C	0.211804	-1.573530	0.338065
C	2.020554	-0.379686	0.440434
C	-1.034184	-2.278266	-0.063665
C	2.930413	-1.477194	2.512564
C	4.117281	0.134237	-0.446797
H	-3.211464	2.534808	-0.754802
H	-3.138364	0.784487	-0.888192
H	-0.357310	-0.157527	-2.048894
H	1.263416	0.503024	-2.175822
H	-5.205067	2.811019	0.885880
H	-4.682976	2.687311	2.565343
H	-3.744588	3.649141	1.408747
H	-3.703166	-0.651924	1.184950
H	-4.692816	0.170341	2.397408
H	-5.165218	0.204828	0.700680
H	3.576478	-2.321423	2.283869
H	3.532399	-0.585011	2.651072
H	2.390093	-1.677267	3.432634
H	4.867903	0.916858	-0.373757

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	O8	1.460056
S1	O9	1.458054
S1	C17	1.807941
S1	C16	1.768212
F2	C23	1.331390
F3	C23	1.339268
F4	C23	1.338741
F5	C25	1.346833
F6	C25	1.346421
O7	C14	1.476578
O7	N11	1.337507
O10	C22	1.350066
O10	C25	1.375424
N11	C16	1.272028
N12	C22	1.344687
N12	C24	1.448333
N12	N13	1.321625
N13	C21	1.315475
C14	C18	1.514126
C14	C15	1.540953
C14	C19	1.513422
C15	C16	1.485004
C15	H26	1.090985
C15	H27	1.090245
C17	H29	1.092792
C17	H28	1.088962
C17	C20	1.481200
C18	H32	1.090714
C18	H31	1.090498
C18	H30	1.090181
C19	H35	1.090075
C19	H33	1.088884
C19	H34	1.090538
C20	C22	1.379862
C20	C21	1.405818
C21	C23	1.486784
C24	H37	1.085155
C24	H38	1.085589
C24	H36	1.087393
C25	H39	1.086860

Solvation input


CPCM Dielectric	-0.04706141Eh
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	-1828.41833060	Eh
Nuclear Repulsion	2822.91854567	Eh
Electronic Energy	-4651.33687627	Eh
One Electron Energy	-8135.09659685	Eh
Two Electron Energy	3483.75972058	Eh
Potential Energy	-3650.71616406	Eh
Kinetic Energy	1822.29783345	Eh
Virial Ratio	2.00335867
Dispersion correction	-0.023669781	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.03784	20.99163	-0.04622
y	15.87938	-16.59432	-0.71494
z	11.65503	-11.53566	0.11937
μ [Debye]			1.84614

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1828.4183306	Eh
Final Single Point Energy	-1828.44200038
CPCM Dielectric	-0.04706141	Eh
Nuclear Repulsion	2822.91854567	Eh
Dispersion correction	-0.023669781	Eh

Report data

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