saflufenacil_CONF149_octanol

Title:	saflufenacil_CONF149_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467327
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C17H16ClF4N4O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
saflufenacil_CONF149_octanol
Cl	-3.087492	-2.697020	-1.912494
S	-3.065608	0.625997	0.706834
F	1.753592	-3.115250	-0.642978
F	6.511499	1.734505	-0.313052
F	5.720460	2.070608	1.648679
F	6.716247	0.212227	1.179611
O	-1.831893	1.232126	1.212754
O	-3.276147	-0.779045	1.059318
O	-2.729966	0.477536	-3.000551
O	1.678766	-0.819283	1.699069
O	2.662518	-0.077842	-2.653537
N	-4.300273	1.487307	1.413718
N	-3.273638	0.907855	-0.863298
N	2.167118	-0.428953	-0.469563
N	3.729732	0.036606	1.225777
C	-5.664071	0.938484	1.303343
C	-6.451736	1.473288	0.112552
C	-6.410599	1.171832	2.610081
C	-4.183615	2.932064	1.286560
C	0.892517	-0.950278	-0.822121
C	-1.419591	-0.632635	-1.423762
C	-2.546811	0.300972	-1.797885
C	-0.177302	-0.115220	-1.083177
C	2.475169	-0.426477	0.879033
C	4.566608	0.550915	0.266768
C	3.002452	0.001978	-1.492765
C	0.714529	-2.318840	-0.901208
C	4.257617	0.548725	-1.038468
C	-1.557998	-2.011970	-1.494336
C	-0.503392	-2.871785	-1.230177
C	4.042689	0.002618	2.657693
C	5.889971	1.146661	0.702270
H	-5.559725	-0.139532	1.182180
H	-7.406494	0.950098	0.039768
H	-6.673801	2.537750	0.210743
H	-5.915500	1.320274	-0.823099
H	-6.580267	2.232695	2.805469
H	-5.863847	0.753828	3.455846
H	-7.389515	0.691131	2.572902
H	-4.966047	3.402068	1.880517
H	-4.276518	3.290822	0.257242
H	-3.232849	3.275005	1.688350
H	-0.035445	0.955785	-1.021997
H	4.921803	0.947134	-1.788776
H	-0.621262	-3.946033	-1.278649
H	5.096224	-0.189236	2.825750
H	3.499304	-0.818220	3.113092
H	3.747518	0.929501	3.147813

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
Cl1	C29	1.727282
S2	O8	1.463801
S2	N13	1.608737
S2	O7	1.464718
S2	N12	1.663111
F3	C27	1.334393
F4	C32	1.327681
F5	C32	1.333455
F6	C32	1.335572
O9	C22	1.229279
O10	C24	1.208724
O11	C26	1.212154
N12	C19	1.455026
N12	C16	1.474223
N13	C22	1.330427
N14	C26	1.389398
N14	C24	1.383334
N14	C20	1.421508
N15	C31	1.466111
N15	C25	1.372798
N15	C24	1.381523
C16	H33	1.089811
C16	C18	1.522931
C16	C17	1.524603
C17	H34	1.091141
C17	H36	1.089222
C17	H35	1.091803
C18	H37	1.091968
C18	H38	1.090405
C18	H39	1.091207
C19	H40	1.088985
C19	H42	1.087658
C19	H41	1.093999
C20	C27	1.382352
C20	C23	1.382022
C21	C22	1.510700
C21	C29	1.388057
C21	C23	1.388164
C23	H43	1.082090
C25	C32	1.515211
C25	C28	1.341313
C26	C28	1.442483
C27	C30	1.377425
C28	H44	1.078348
C29	C30	1.386094
C30	H45	1.081782
C31	H48	1.089245
C31	H46	1.083968
C31	H47	1.084634

Solvation input


CPCM Dielectric	-0.12299926Eh
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	-2510.75577290	Eh
Nuclear Repulsion	3907.28442476	Eh
Electronic Energy	-6418.04019765	Eh
One Electron Energy	-11261.36270331	Eh
Two Electron Energy	4843.32250565	Eh
Potential Energy	-5013.66784847	Eh
Kinetic Energy	2502.91207557	Eh
Virial Ratio	2.00313383

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-54.26888	59.49590	5.22701
y	18.30293	-17.86255	0.44037
z	18.28078	-15.25722	3.02356
μ [Debye]			15.38942

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2510.7557729	Eh
Dispersion correction	-0.02929933	Eh
Final Single Point Energy	-2510.78507223	Eh
CPCM Dielectric	-0.12299926	Eh
Nuclear Repulsion	3907.28442476	Eh

Report data

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