diclosulam_CONF67_octanol

Title:	diclosulam_CONF67_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430451
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_CONF67_octanol
Cl	-0.441505	1.285469	1.626338
Cl	-4.759417	-0.922489	-0.725508
S	-1.290239	-1.859855	-0.418605
F	5.376341	-0.049890	1.973643
O	3.088921	0.951270	-1.797334
O	-1.388777	-3.249947	-0.039730
O	-1.653146	-1.380045	-1.731329
N	2.161986	-0.396604	-0.268203
N	-2.160927	-0.995641	0.679622
N	1.009987	-0.567017	-0.931402
N	1.010046	-1.747903	1.004199
N	4.263645	0.451349	0.113420
C	0.387767	-1.373289	-0.116683
C	2.159314	-1.110430	0.907309
C	3.224547	0.365490	-0.650858
C	-2.628683	0.297472	0.388981
C	3.286923	-1.026273	1.738036
C	-1.937252	1.444715	0.780131
C	-3.846563	0.463961	-0.272388
C	4.273817	-0.221595	1.262632
C	4.172881	1.765224	-2.310642
C	-2.433648	2.711554	0.527546
C	-4.351951	1.723995	-0.543756
C	-3.639113	2.841274	-0.141644
C	4.162909	3.153080	-1.722648
H	-2.006648	-1.246122	1.652463
H	3.342049	-1.553155	2.678294
H	5.120650	1.255058	-2.139131
H	3.986353	1.791726	-3.381766
H	-1.884294	3.587000	0.844715
H	-5.297502	1.833318	-1.056383
H	-4.033031	3.827612	-0.345580
H	4.384950	3.155310	-0.656241
H	4.931642	3.743774	-2.222262
H	3.205766	3.648468	-1.885912

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	1.725887
Cl2	C19	1.720716
S3	O6	1.444165
S3	C13	1.773022
S3	O7	1.444009
S3	N9	1.646531
F4	C20	1.323094
O5	C21	1.449474
O5	C15	1.294581
N8	N10	1.340140
N8	C15	1.362442
N8	C14	1.375276
N9	H26	1.016348
N9	C16	1.405492
N10	C13	1.304224
N11	C14	1.317792
N11	C13	1.335643
N12	C20	1.331783
N12	C15	1.292756
C14	C17	1.403101
C16	C19	1.395836
C16	C18	1.395436
C17	C20	1.359219
C17	H27	1.079226
C18	C22	1.383867
C19	C23	1.384465
C21	H29	1.087567
C21	H28	1.089932
C21	C25	1.507309
C22	H30	1.081107
C22	C24	1.384842
C23	H31	1.081113
C23	C24	1.384971
C24	H32	1.081492
C25	H35	1.090040
C25	H33	1.089280
C25	H34	1.090635

Solvation input


CPCM Dielectric	-0.03844503Eh
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	-2419.40556888	Eh
Nuclear Repulsion	2825.51414309	Eh
Electronic Energy	-5244.91971197	Eh
One Electron Energy	-8946.74655831	Eh
Two Electron Energy	3701.82684634	Eh
Potential Energy	-4832.38425151	Eh
Kinetic Energy	2412.97868263	Eh
Virial Ratio	2.00266347
Dispersion correction	-0.019756450	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.93788	-11.40878	1.52909
y	18.33609	-14.79740	3.53869
z	-9.16829	9.88536	0.71707
μ [Debye]			9.96652

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2419.40556888	Eh
Final Single Point Energy	-2419.42532533
CPCM Dielectric	-0.03844503	Eh
Nuclear Repulsion	2825.51414309	Eh
Dispersion correction	-0.019756450	Eh

Report data

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