saflufenacil_CONF87_octanol

Title:	saflufenacil_CONF87_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362489
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H17ClF4N4O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
saflufenacil_CONF87_octanol
Cl	-3.209925	3.108653	0.458496
S	-4.953015	-0.954168	0.246960
F	1.746864	3.310303	1.161849
F	6.184265	-1.962999	0.910958
F	6.324770	-1.304863	-1.120596
F	7.015719	-0.034091	0.485930
O	-5.616995	-0.344166	-0.881840
O	-5.556688	-0.928711	1.562106
O	-2.671979	-0.211022	-1.573868
O	2.676047	2.007875	-1.478055
O	1.715058	-0.532538	2.142313
N	-4.545956	-2.465505	-0.134605
N	-3.518116	-0.085508	0.524089
N	2.202758	0.743518	0.331383
N	4.342990	0.713532	-0.639616
C	-4.507698	-2.942121	-1.536270
C	-5.675908	-3.881944	-1.789418
C	-3.175067	-3.599279	-1.865306
C	-3.967444	-3.306175	0.904559
C	0.895264	1.292968	0.347282
C	-1.477791	1.074681	0.015889
C	-2.610078	0.213153	-0.442168
C	-0.195957	0.546113	-0.049206
C	3.054868	1.205761	-0.657015
C	4.688329	-0.287396	0.233178
C	2.522177	-0.205330	1.300045
C	0.694910	2.592267	0.782830
C	3.850726	-0.748165	1.174174
C	-1.642640	2.388428	0.441322
C	-0.559256	3.161826	0.822276
C	5.244646	1.278755	-1.648703
C	6.068502	-0.901137	0.123660
H	-4.619317	-2.074852	-2.182825
H	-6.629245	-3.380756	-1.620366
H	-5.659682	-4.228478	-2.823850
H	-5.632934	-4.763750	-1.146842
H	-3.041562	-4.550097	-1.347519
H	-2.328108	-2.956759	-1.627101
H	-3.138687	-3.807658	-2.934996
H	-4.385410	-3.068573	1.879074
H	-2.881308	-3.213506	0.954719
H	-4.220522	-4.343899	0.696311
H	-3.366023	0.218240	1.479861
H	-0.047188	-0.466305	-0.403606
H	4.129628	-1.532007	1.860101
H	-0.682075	4.187273	1.144032
H	5.168237	0.739784	-2.590816
H	6.270027	1.277319	-1.302117
H	4.974124	2.315127	-1.815818

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	C29	1.724935
S2	N13	1.700090
S2	O8	1.447300
S2	N12	1.611033
S2	O7	1.444701
F3	C27	1.328848
F4	C32	1.326948
F5	C32	1.332982
F6	C32	1.334252
O9	C22	1.210166
O10	C24	1.208718
O11	C26	1.211578
N12	C16	1.480976
N12	C19	1.456456
N13	H43	1.014345
N13	C22	1.359185
N14	C20	1.418340
N14	C24	1.384446
N14	C26	1.393071
N15	C25	1.372183
N15	C24	1.379076
N15	C31	1.466532
C16	H33	1.087496
C16	C18	1.521850
C16	C17	1.520548
C17	H34	1.090238
C17	H35	1.091054
C17	H36	1.091940
C18	H37	1.090863
C18	H38	1.089455
C18	H39	1.090405
C19	H42	1.088249
C19	H41	1.091236
C19	H40	1.086660
C20	C27	1.384927
C20	C23	1.380492
C21	C23	1.388063
C21	C22	1.494697
C21	C29	1.390719
C23	H44	1.082923
C25	C32	1.514447
C25	C28	1.341402
C26	C28	1.440679
C27	C30	1.378001
C28	H45	1.078281
C29	C30	1.384555
C30	H46	1.081736
C31	H47	1.088074
C31	H49	1.084056
C31	H48	1.082372

Solvation input


CPCM Dielectric	-0.05174728Eh
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	-2511.23162450	Eh
Nuclear Repulsion	3838.75140870	Eh
Electronic Energy	-6349.98303320	Eh
One Electron Energy	-11091.86322143	Eh
Two Electron Energy	4741.88018824	Eh
Potential Energy	-5014.55354382	Eh
Kinetic Energy	2503.32191933	Eh
Virial Ratio	2.00315968
Dispersion correction	-0.028930287	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.25213	42.70830	3.45618
y	-32.17167	30.66663	-1.50504
z	-13.33878	13.64284	0.30407
μ [Debye]			9.61282

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2511.2316245	Eh
Final Single Point Energy	-2511.26055478
CPCM Dielectric	-0.05174728	Eh
Nuclear Repulsion	3838.7514087	Eh
Dispersion correction	-0.028930287	Eh

Report data

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