diclosulam_CONF81_octanol

Title:	diclosulam_CONF81_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430441
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H10Cl2FN5O3S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
diclosulam_CONF81_octanol
Cl	-0.525240	1.611834	1.330569
Cl	-4.803743	-1.392002	0.008138
S	-1.219758	-1.801285	-0.327673
F	4.560443	2.434531	-1.864579
O	3.721060	-0.588192	1.390187
O	-0.892792	-3.098175	0.217735
O	-1.978687	-1.633016	-1.543026
N	2.184216	-0.226735	-0.200213
N	-1.991976	-0.965726	0.859047
N	1.291563	-1.098793	0.282780
N	0.482215	-0.058907	-1.560686
N	4.160277	0.944007	-0.263820
C	0.316422	-0.939004	-0.570902
C	1.695442	0.401472	-1.321847
C	3.411790	0.063123	0.313794
C	-2.709503	0.211073	0.580626
C	2.507868	1.352994	-1.958425
C	-2.146327	1.476802	0.752150
C	-4.037630	0.140517	0.155498
C	3.710775	1.554847	-1.358084
C	4.984987	-0.310363	2.040357
C	-2.864800	2.631370	0.496038
C	-4.765902	1.286247	-0.118408
C	-4.171343	2.525557	0.048949
C	6.128583	-1.048003	1.392159
H	-1.632589	-1.108536	1.798848
H	2.183823	1.874453	-2.846221
H	5.153332	0.766603	2.058532
H	4.828223	-0.649619	3.061878
H	-2.409233	3.601406	0.638898
H	-5.791990	1.211952	-0.450685
H	-4.738136	3.422599	-0.160611
H	5.956620	-2.124269	1.384450
H	6.315713	-0.712711	0.372798
H	7.031917	-0.859789	1.973656

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	C18	1.726478
Cl2	C19	1.719668
S3	C13	1.778353
S3	O7	1.442696
S3	O6	1.444403
S3	N9	1.644015
F4	C20	1.323751
O5	C21	1.448248
O5	C15	1.295562
N8	C14	1.375357
N8	C15	1.362042
N8	N10	1.338132
N9	C16	1.406136
N9	H26	1.016258
N10	C13	1.305835
N11	C14	1.319436
N11	C13	1.334815
N12	C15	1.292218
N12	C20	1.331387
C14	C17	1.403803
C16	C18	1.395943
C16	C19	1.396293
C17	C20	1.359463
C17	H27	1.079401
C18	C22	1.383772
C19	C23	1.384956
C21	C25	1.507344
C21	H29	1.087738
C21	H28	1.090195
C22	H30	1.081166
C22	C24	1.384969
C23	H31	1.081103
C23	C24	1.384701
C24	H32	1.081598
C25	H35	1.090677
C25	H33	1.089945
C25	H34	1.089282

Solvation input


CPCM Dielectric	-0.03873631Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2419.40513216	Eh
Nuclear Repulsion	2815.74871783	Eh
Electronic Energy	-5235.15385000	Eh
One Electron Energy	-8927.26268049	Eh
Two Electron Energy	3692.10883050	Eh
Potential Energy	-4832.37448659	Eh
Kinetic Energy	2412.96935443	Eh
Virial Ratio	2.00266716
Dispersion correction	-0.019735086	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.86483	-17.23216	1.63268
y	2.36988	0.50545	2.87533
z	7.23326	-5.45670	1.77656
μ [Debye]			9.54083

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2419.40513216	Eh
Final Single Point Energy	-2419.42486725
CPCM Dielectric	-0.03873631	Eh
Nuclear Repulsion	2815.74871783	Eh
Dispersion correction	-0.019735086	Eh

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