fenoxasulfone_CONF75_gas

Title:	fenoxasulfone_CONF75_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367824
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H17Cl2NO4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
fenoxasulfone_CONF75_gas
Cl	-0.340484	-0.215896	2.633644
Cl	-1.506575	-2.343607	-3.071076
S	2.916191	-0.368666	0.073327
O	1.522572	2.888996	1.503548
O	2.870398	-0.561919	-1.367666
O	4.167322	-0.399913	0.800310
O	-3.376492	-1.042103	-1.350077
N	2.225741	1.753045	1.479020
C	0.838209	3.114121	0.229761
C	1.190831	1.867950	-0.604910
C	2.077149	1.166903	0.365823
C	1.402106	4.392276	-0.363408
C	-0.646394	3.223550	0.524367
C	1.800317	-1.576604	0.837529
C	0.405147	-1.440290	0.325294
C	-0.616319	-0.831028	1.042263
C	0.095309	-1.900069	-0.956298
C	-1.165090	-1.761924	-1.491056
C	-1.894147	-0.680067	0.517594
C	-2.186694	-1.141500	-0.759379
C	-4.438936	-0.392266	-0.674543
C	-5.637612	-0.384427	-1.592244
H	0.317323	1.268055	-0.871605
H	1.713727	2.105682	-1.532762
H	2.476780	4.309571	-0.528822
H	0.928667	4.603418	-1.323033
H	1.224452	5.243814	0.293883
H	-1.200353	3.389405	-0.400544
H	-1.023276	2.310733	0.986372
H	-0.855029	4.056953	1.195599
H	1.881113	-1.440744	1.914784
H	2.235516	-2.545657	0.581265
H	0.866385	-2.370324	-1.550686
H	-2.651706	-0.207287	1.125983
H	-4.149892	0.632877	-0.414046
H	-4.673042	-0.918185	0.258270
H	-6.471080	0.117283	-1.101608
H	-5.952476	-1.396800	-1.841100
H	-5.422201	0.146420	-2.518587

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.728284
Cl2	C18	1.717973
S3	C11	1.774124
S3	O5	1.454615
S3	O6	1.447346
S3	C14	1.813365
O4	N8	1.336201
O4	C9	1.463409
O7	C20	1.332075
O7	C21	1.416835
N8	C11	1.266827
C9	C12	1.517732
C9	C10	1.540766
C9	C13	1.517502
C10	H23	1.092711
C10	H24	1.091259
C10	C11	1.489748
C12	H27	1.090279
C12	H26	1.090690
C12	H25	1.090471
C13	H30	1.090248
C13	H29	1.090286
C13	H28	1.090797
C14	H32	1.092764
C14	H31	1.088790
C14	C15	1.492470
C15	C17	1.396379
C15	C16	1.388754
C16	C19	1.389572
C17	H33	1.081201
C17	C18	1.376102
C18	C20	1.401411
C19	C20	1.388944
C19	H34	1.080534
C21	C22	1.509656
C21	H36	1.096146
C21	H35	1.096505
C22	H39	1.089179
C22	H37	1.089544
C22	H38	1.089021

Total SCF energy

	Value	Units
Total Energy	-2218.01466495	Eh
Nuclear Repulsion	2459.89449615	Eh
Electronic Energy	-4677.90916110	Eh
One Electron Energy	-7940.51773732	Eh
Two Electron Energy	3262.60857623	Eh
Potential Energy	-4430.10457409	Eh
Kinetic Energy	2212.08990914	Eh
Virial Ratio	2.00267835
Dispersion correction	-0.024604361	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.56169	14.76716	-2.79452
y	21.59746	-20.93946	0.65800
z	-3.47631	3.29419	-0.18211
μ [Debye]			7.31203

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.01466495	Eh
Final Single Point Energy	-2218.03926931
Nuclear Repulsion	2459.89449615	Eh
Dispersion correction	-0.024604361	Eh

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