fenoxasulfone_CONF50_water

Title:	fenoxasulfone_CONF50_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367759
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_CONF50_water
Cl	0.570298	-3.159693	1.633111
Cl	-2.695354	0.818715	-1.822987
S	2.820214	-0.379706	0.246803
O	2.103939	2.833622	-1.678650
O	4.202847	-0.577842	-0.175133
O	2.483490	-0.459927	1.663755
O	-3.692825	-0.694499	0.392682
N	2.607802	1.614961	-1.445384
C	1.362059	3.333558	-0.503247
C	1.456805	2.173387	0.505496
C	2.275407	1.221013	-0.284124
C	-0.057423	3.608622	-0.948576
C	2.073284	4.583509	-0.029986
C	1.783580	-1.516523	-0.696713
C	0.338314	-1.348248	-0.372607
C	-0.297650	-2.020486	0.665198
C	-0.435200	-0.469392	-1.129856
C	-1.769567	-0.268274	-0.855610
C	-1.640596	-1.832216	0.952483
C	-2.399022	-0.944626	0.196004
C	-4.384490	-1.368371	1.447547
C	-5.818103	-0.905178	1.428964
H	1.954584	2.463119	1.432200
H	0.482988	1.755519	0.767314
H	-0.087900	4.369926	-1.728717
H	-0.539821	2.706194	-1.324078
H	-0.642451	3.972579	-0.103835
H	3.105689	4.370768	0.249693
H	2.072873	5.353414	-0.802540
H	1.564404	4.987715	0.844917
H	2.168770	-2.513360	-0.470003
H	1.990177	-1.310038	-1.747932
H	0.021345	0.056596	-1.958332
H	-2.087247	-2.384950	1.766862
H	-3.913975	-1.134090	2.406671
H	-4.326634	-2.450049	1.296438
H	-6.365651	-1.412458	2.222675
H	-6.304620	-1.144271	0.483336
H	-5.896757	0.167850	1.602437

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	1.728578
Cl2	C18	1.724658
S3	C11	1.772287
S3	O5	1.459096
S3	O6	1.458620
S3	C14	1.804767
O4	N8	1.339188
O4	C9	1.477124
O7	C20	1.332356
O7	C21	1.430120
N8	C11	1.270514
C9	C13	1.513999
C9	C10	1.540304
C9	C12	1.512914
C10	H24	1.091550
C10	H23	1.091104
C10	C11	1.483450
C12	H27	1.090096
C12	H25	1.090474
C12	H26	1.089994
C13	H28	1.090568
C13	H29	1.090685
C13	H30	1.089861
C14	H32	1.091045
C14	C15	1.490689
C14	H31	1.092453
C15	C16	1.390465
C15	C17	1.394323
C16	C19	1.386175
C17	H33	1.082344
C17	C18	1.377024
C18	C20	1.399842
C19	C20	1.391146
C19	H34	1.080845
C21	C22	1.506698
C21	H36	1.093713
C21	H35	1.093705
C22	H39	1.089802
C22	H37	1.089550
C22	H38	1.089989

Solvation input


CPCM Dielectric	-0.04295637Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2218.03845326	Eh
Nuclear Repulsion	2427.18652191	Eh
Electronic Energy	-4645.22497517	Eh
One Electron Energy	-7875.26802110	Eh
Two Electron Energy	3230.04304593	Eh
Potential Energy	-4430.06554107	Eh
Kinetic Energy	2212.02708780	Eh
Virial Ratio	2.00271758
Dispersion correction	-0.023429114	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.84860	10.43513	-3.41347
y	19.41764	-18.91790	0.49975
z	5.10493	-4.42240	0.68253
μ [Debye]			8.93881

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.03845326	Eh
Final Single Point Energy	-2218.06188238
CPCM Dielectric	-0.04295637	Eh
Nuclear Repulsion	2427.18652191	Eh
Dispersion correction	-0.023429114	Eh

Report data

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