fenoxasulfone_CONF102_octanol

Title:	fenoxasulfone_CONF102_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367811
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_CONF102_octanol
Cl	0.689967	-3.545731	-0.482379
Cl	-3.127873	0.973011	1.378430
S	2.548763	-0.262701	-0.374342
O	1.858884	3.312026	0.810757
O	1.941348	-0.619384	-1.649730
O	3.969862	-0.517531	-0.170877
O	-3.896809	-1.419559	-0.001985
N	1.915818	1.972392	0.905289
C	2.461437	3.758797	-0.455016
C	2.559019	2.461501	-1.275836
C	2.310470	1.478411	-0.190729
C	3.831130	4.321572	-0.126977
C	1.539620	4.792409	-1.061422
C	1.640538	-1.016030	0.996165
C	0.187227	-1.162297	0.709847
C	-0.342789	-2.261542	0.043796
C	-0.706619	-0.173829	1.116838
C	-2.056926	-0.278011	0.865687
C	-1.699363	-2.388331	-0.207250
C	-2.581400	-1.391018	0.197454
C	-4.476649	-2.534193	-0.681421
C	-5.959262	-2.291272	-0.791298
H	1.791472	2.380869	-2.049605
H	3.531270	2.340065	-1.754537
H	4.476252	3.567828	0.328710
H	4.319201	4.669239	-1.038166
H	3.755233	5.168552	0.556252
H	1.947459	5.137305	-2.011941
H	0.547944	4.380594	-1.251131
H	1.436512	5.661968	-0.410862
H	1.828647	-0.398684	1.875791
H	2.147977	-1.969446	1.157511
H	-0.329433	0.692276	1.644995
H	-2.059571	-3.268737	-0.720329
H	-4.276625	-3.453668	-0.122873
H	-4.030182	-2.637901	-1.674580
H	-6.419835	-3.132511	-1.309253
H	-6.177425	-1.388834	-1.362783
H	-6.427974	-2.206694	0.189071

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	1.729909
Cl2	C18	1.724787
S3	O6	1.458032
S3	C11	1.766909
S3	O5	1.456980
S3	C14	1.808498
O4	C9	1.471345
O4	N8	1.344172
O7	C20	1.330748
O7	C21	1.428376
N8	C11	1.265315
C9	C12	1.516702
C9	C10	1.538260
C9	C13	1.511896
C10	H23	1.092862
C10	H24	1.090492
C10	C11	1.485160
C12	H25	1.091771
C12	H27	1.090842
C12	H26	1.090574
C13	H30	1.090868
C13	H28	1.090308
C13	H29	1.090414
C14	H31	1.090983
C14	H32	1.092030
C14	C15	1.488451
C15	C17	1.393439
C15	C16	1.390281
C16	C19	1.385421
C17	H33	1.082292
C17	C18	1.377411
C18	C20	1.400140
C19	H34	1.080793
C19	C20	1.391549
C21	H35	1.094267
C21	H36	1.093825
C21	C22	1.506395
C22	H39	1.089939
C22	H37	1.089994
C22	H38	1.090222

Solvation input


CPCM Dielectric	-0.03198685Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2218.04311298	Eh
Nuclear Repulsion	2366.45077498	Eh
Electronic Energy	-4584.49388796	Eh
One Electron Energy	-7754.90968178	Eh
Two Electron Energy	3170.41579382	Eh
Potential Energy	-4430.09586686	Eh
Kinetic Energy	2212.05275388	Eh
Virial Ratio	2.00270805
Dispersion correction	-0.020798178	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.90208	0.71783	-1.18426
y	18.22463	-17.59128	0.63336
z	-8.58792	8.11806	-0.46986
μ [Debye]			3.61648

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.04311298	Eh
Final Single Point Energy	-2218.06391116
CPCM Dielectric	-0.03198685	Eh
Nuclear Repulsion	2366.45077498	Eh
Dispersion correction	-0.020798178	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License