fenoxasulfone_CONF142_octanol

Title:	fenoxasulfone_CONF142_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367799
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_CONF142_octanol
Cl	-0.548427	1.836952	1.656747
Cl	-1.744419	-4.012221	-0.017854
S	2.741949	-0.202340	0.511053
O	1.918025	3.334694	-0.630301
O	2.645558	-1.300995	-0.443055
O	4.017943	0.111364	1.139290
O	-3.555696	-1.818510	-0.195905
N	2.421523	2.369899	0.146671
C	1.382839	2.767965	-1.882250
C	1.396827	1.251102	-1.621875
C	2.167007	1.233027	-0.350571
C	2.339791	3.164556	-2.989713
C	-0.005769	3.333215	-2.082319
C	1.536449	-0.466191	1.830660
C	0.171401	-0.759302	1.307529
C	-0.828177	0.197064	1.174593
C	-0.143266	-2.061985	0.920621
C	-1.387127	-2.384878	0.427461
C	-2.083735	-0.108203	0.670902
C	-2.383160	-1.409522	0.283201
C	-4.604563	-0.883012	-0.451726
C	-4.389569	-0.102897	-1.729050
H	0.398207	0.824392	-1.496222
H	1.895339	0.695771	-2.416982
H	2.403095	4.249211	-3.087954
H	3.343236	2.775669	-2.806912
H	1.994572	2.761360	-3.942326
H	0.016303	4.420889	-2.163575
H	-0.434505	2.939727	-3.004407
H	-0.669037	3.060382	-1.260745
H	1.584766	0.408729	2.479325
H	1.938709	-1.315597	2.389694
H	0.601651	-2.839475	1.029570
H	-2.819557	0.679576	0.592136
H	-4.749722	-0.223300	0.408241
H	-5.500060	-1.497630	-0.534413
H	-4.280384	-0.772374	-2.582666
H	-3.516072	0.548375	-1.689792
H	-5.261235	0.527339	-1.909752

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	1.732041
Cl2	C18	1.724589
S3	O6	1.456452
S3	O5	1.458306
S3	C14	1.806713
S3	C11	1.770094
O4	C9	1.474782
O4	N8	1.337171
O7	C21	1.428539
O7	C20	1.331035
N8	C11	1.266691
C9	C10	1.539111
C9	C12	1.516415
C9	C13	1.512537
C10	H23	1.093212
C10	C11	1.486512
C10	H24	1.090459
C12	H25	1.090933
C12	H27	1.090511
C12	H26	1.091582
C13	H28	1.090928
C13	H29	1.090364
C13	H30	1.090571
C14	H31	1.090223
C14	C15	1.490951
C14	H32	1.093537
C15	C17	1.394882
C15	C16	1.389771
C16	C19	1.386838
C17	C18	1.376465
C17	H33	1.082249
C18	C20	1.401503
C19	H34	1.080849
C19	C20	1.390467
C21	H36	1.089269
C21	H35	1.093542
C21	C22	1.512071
C22	H38	1.090272
C22	H39	1.090712
C22	H37	1.090312

Solvation input


CPCM Dielectric	-0.03644335Eh
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	-2218.04038098	Eh
Nuclear Repulsion	2446.21735954	Eh
Electronic Energy	-4664.25774052	Eh
One Electron Energy	-7913.35423213	Eh
Two Electron Energy	3249.09649161	Eh
Potential Energy	-4430.07541106	Eh
Kinetic Energy	2212.03503008	Eh
Virial Ratio	2.00271485
Dispersion correction	-0.024009894	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.09650	6.62125	-3.47525
y	18.48541	-17.54212	0.94329
z	-20.98873	19.78617	-1.20256
μ [Debye]			9.64991

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.04038098	Eh
Final Single Point Energy	-2218.06439088
CPCM Dielectric	-0.03644335	Eh
Nuclear Repulsion	2446.21735954	Eh
Dispersion correction	-0.024009894	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License