saflufenacil_CONF136_octanol

Title:	saflufenacil_CONF136_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362514
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_CONF136_octanol
Cl	-3.317898	2.670737	0.761566
S	-3.477389	-2.432225	-0.758438
F	1.624570	3.494207	0.793855
F	6.561151	-1.329078	1.212683
F	6.343946	-1.365164	-0.917122
F	7.143342	0.383797	0.063973
O	-3.012042	-3.327118	0.276095
O	-3.282921	-2.765955	-2.153981
O	-3.164628	-0.474817	1.501264
O	2.404774	1.543038	-1.678851
O	2.180844	0.210914	2.636395
N	-5.024923	-2.073920	-0.494203
N	-2.582180	-0.989721	-0.626633
N	2.296390	0.855526	0.466408
N	4.276436	0.620073	-0.775889
C	-5.739462	-1.252149	-1.493715
C	-6.136978	0.101756	-0.928516
C	-6.930482	-2.019937	-2.045757
C	-5.648248	-2.285757	0.805307
C	0.943082	1.279389	0.511953
C	-1.409314	0.769875	0.506058
C	-2.478295	-0.274187	0.526408
C	-0.085984	0.364043	0.408274
C	2.962421	1.038728	-0.732091
C	4.832436	-0.029586	0.298729
C	2.834048	0.289105	1.619218
C	0.633676	2.615542	0.690657
C	4.181804	-0.196303	1.460006
C	-1.686922	2.121686	0.679816
C	-0.670894	3.058559	0.757999
C	4.970963	0.842166	-2.048013
C	6.234584	-0.588668	0.160648
H	-5.051974	-1.073659	-2.320962
H	-6.564222	0.711531	-1.725130
H	-6.888563	0.020494	-0.142183
H	-5.277591	0.640202	-0.529245
H	-6.621447	-2.979090	-2.461470
H	-7.401721	-1.444708	-2.843132
H	-7.690219	-2.203366	-1.284466
H	-6.650751	-2.680797	0.649440
H	-5.718635	-1.368879	1.387776
H	-5.099456	-3.021310	1.383963
H	-2.009234	-0.747860	-1.428740
H	0.151742	-0.683897	0.271887
H	4.626920	-0.698615	2.304086
H	-0.881475	4.113159	0.876820
H	4.544528	1.714001	-2.529758
H	4.857840	-0.012384	-2.712060
H	6.020880	1.054922	-1.888415

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	1.722853
S2	N12	1.610299
S2	O8	1.448010
S2	O7	1.444867
S2	N13	1.702818
F3	C27	1.328372
F4	C32	1.327264
F5	C32	1.332852
F6	C32	1.334494
O9	C22	1.208987
O10	C24	1.208989
O11	C26	1.211379
N12	C16	1.478140
N12	C19	1.456755
N13	H43	1.014958
N13	C22	1.360987
N14	C20	1.418865
N14	C24	1.383315
N14	C26	1.392437
N15	C24	1.379792
N15	C31	1.466285
N15	C25	1.373316
C16	H33	1.090338
C16	C17	1.520042
C16	C18	1.520782
C17	H36	1.089902
C17	H34	1.090393
C17	H35	1.090781
C18	H37	1.090089
C18	H38	1.090303
C18	H39	1.091059
C19	H42	1.084921
C19	H41	1.088526
C19	H40	1.088744
C20	C27	1.383102
C20	C23	1.381153
C21	C23	1.387611
C21	C29	1.390917
C21	C22	1.494389
C23	H44	1.083187
C25	C32	1.515803
C25	C28	1.341522
C26	C28	1.441324
C27	C30	1.379385
C28	H45	1.078386
C29	C30	1.384253
C30	H46	1.081963
C31	H47	1.083523
C31	H49	1.083080
C31	H48	1.088123

Solvation input


CPCM Dielectric	-0.05196134Eh
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	-2511.23204696	Eh
Nuclear Repulsion	3841.39849637	Eh
Electronic Energy	-6352.63054333	Eh
One Electron Energy	-11097.18377080	Eh
Two Electron Energy	4744.55322747	Eh
Potential Energy	-5014.55299596	Eh
Kinetic Energy	2503.32094899	Eh
Virial Ratio	2.00316024
Dispersion correction	-0.029361341	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-58.56222	59.30268	0.74046
y	-12.84392	14.27932	1.43541
z	-14.58279	12.70289	-1.87990
μ [Debye]			6.29970

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2511.23204696	Eh
Final Single Point Energy	-2511.2614083
CPCM Dielectric	-0.05196134	Eh
Nuclear Repulsion	3841.39849637	Eh
Dispersion correction	-0.029361341	Eh

Report data

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