diclosulam_CONF82_octanol

Title:	diclosulam_CONF82_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430440
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_CONF82_octanol
Cl	-4.128592	-1.298990	1.848893
Cl	-0.855655	1.732956	-1.185897
S	-1.361880	-2.018860	-0.439606
F	4.945591	0.901633	-2.756595
O	2.788798	0.902341	1.218227
O	-1.304886	-2.456078	0.934581
O	-1.697246	-2.906443	-1.527050
N	1.917588	-0.219219	-0.510699
N	-2.419877	-0.753132	-0.525575
N	0.856387	-0.676424	0.161843
N	0.768606	-1.316971	-2.010712
N	3.898106	0.911953	-0.793464
C	0.226539	-1.309542	-0.791615
C	1.871525	-0.616330	-1.825432
C	2.920896	0.561390	-0.023724
C	-2.401587	0.248364	0.463366
C	2.928923	-0.240024	-2.667779
C	-3.123667	0.081571	1.646651
C	-1.685588	1.436872	0.300126
C	3.890973	0.505600	-2.062336
C	3.780355	1.773554	1.811913
C	-3.082344	1.032915	2.652696
C	-1.645411	2.402359	1.290001
C	-2.333597	2.183109	2.471658
C	3.293011	2.128808	3.190019
H	-2.688027	-0.490800	-1.470409
H	2.960323	-0.530165	-3.706859
H	4.735791	1.247877	1.844365
H	3.894198	2.661050	1.188101
H	-3.638930	0.880210	3.566907
H	-1.080909	3.312500	1.142519
H	-2.298318	2.926684	3.256377
H	3.180746	1.247181	3.821042
H	4.025583	2.784498	3.660687
H	2.342177	2.660728	3.154898

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	1.719513
Cl2	C19	1.727634
S3	O6	1.443190
S3	O7	1.443194
S3	C13	1.774857
S3	N9	1.651913
F4	C20	1.323275
O5	C21	1.447294
O5	C15	1.294658
N8	C14	1.374169
N8	C15	1.361294
N8	N10	1.336973
N9	C16	1.407598
N9	H26	1.016579
N10	C13	1.306380
N11	C14	1.319718
N11	C13	1.334200
N12	C15	1.292414
N12	C20	1.332370
C14	C17	1.403298
C16	C19	1.397087
C16	C18	1.396203
C17	C20	1.359432
C17	H27	1.079284
C18	C22	1.385240
C19	C23	1.383341
C21	H29	1.090757
C21	H28	1.090985
C21	C25	1.504289
C22	C24	1.384320
C22	H30	1.081151
C23	C24	1.384913
C23	H31	1.081097
C24	H32	1.081634
C25	H35	1.090072
C25	H34	1.090009
C25	H33	1.089981

Solvation input


CPCM Dielectric	-0.03914968Eh
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	-2419.40604702	Eh
Nuclear Repulsion	2866.38027663	Eh
Electronic Energy	-5285.78632364	Eh
One Electron Energy	-9028.24214389	Eh
Two Electron Energy	3742.45582025	Eh
Potential Energy	-4832.38622408	Eh
Kinetic Energy	2412.98017707	Eh
Virial Ratio	2.00266304
Dispersion correction	-0.020373289	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.78637	-11.22941	1.55696
y	14.13226	-10.21703	3.91523
z	16.96792	-15.85698	1.11094
μ [Debye]			11.07575

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2419.40604702	Eh
Final Single Point Energy	-2419.4264203
CPCM Dielectric	-0.03914968	Eh
Nuclear Repulsion	2866.38027663	Eh
Dispersion correction	-0.020373289	Eh

Report data

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