saflufenacil_CONF162_water

Title:	saflufenacil_CONF162_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467346
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_CONF162_water
Cl	-2.965463	-3.586749	-0.412681
S	-3.207237	0.744940	-0.420848
F	1.843765	-2.724935	-1.568841
F	6.691934	0.743860	0.271168
F	5.965868	2.171266	-1.148871
F	5.725399	2.554872	0.944319
O	-3.279725	-0.153126	-1.577016
O	-2.038272	1.631274	-0.392110
O	-2.894588	-1.733851	2.343868
O	2.545827	-1.433330	1.873575
O	1.525411	0.465057	-2.103358
N	-4.533608	1.737011	-0.521126
N	-3.417680	-0.040077	0.968039
N	2.022519	-0.447644	-0.090096
N	3.995883	0.111890	1.054359
C	-4.543400	2.952138	0.319764
C	-5.197521	2.759975	1.682637
C	-5.194694	4.096535	-0.443192
C	-5.805301	1.036371	-0.632971
C	0.816815	-1.198355	-0.131231
C	-1.489464	-1.514529	0.490386
C	-2.675964	-1.087880	1.316564
C	-0.308259	-0.788842	0.559180
C	2.843178	-0.644189	1.004133
C	4.359006	0.889067	-0.017372
C	2.308683	0.366391	-1.179442
C	0.754993	-2.345344	-0.900407
C	3.579077	1.037278	-1.099317
C	-1.511051	-2.664151	-0.288769
C	-0.399513	-3.091583	-0.997186
C	4.805634	-0.061841	2.266009
C	5.699135	1.595703	0.016356
H	-3.503316	3.229940	0.481613
H	-5.045296	3.655714	2.285833
H	-6.274356	2.601405	1.602902
H	-4.764786	1.918829	2.222002
H	-4.687957	4.284907	-1.389513
H	-5.141540	5.009606	0.150842
H	-6.249119	3.907432	-0.650896
H	-6.587877	1.761796	-0.845501
H	-6.085228	0.487951	0.269579
H	-5.784335	0.341210	-1.468567
H	-0.255463	0.105122	1.165939
H	3.867886	1.648831	-1.938888
H	-0.424777	-3.982220	-1.610463
H	4.142489	-0.198156	3.112499
H	5.393733	0.821842	2.474737
H	5.457190	-0.928632	2.182110

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	1.726805
S2	N12	1.659374
S2	O8	1.467274
S2	O7	1.465777
S2	N13	1.609206
F3	C27	1.332786
F4	C32	1.332747
F5	C32	1.326715
F6	C32	1.334845
O9	C22	1.233057
O10	C24	1.211235
O11	C26	1.215266
N12	C16	1.477743
N12	C19	1.456231
N13	C22	1.330227
N14	C20	1.420909
N14	C24	1.381828
N14	C26	1.389683
N15	C25	1.372760
N15	C24	1.379459
N15	C31	1.467643
C16	H33	1.088643
C16	C17	1.523884
C16	C18	1.521818
C17	H34	1.090581
C17	H35	1.091364
C17	H36	1.088899
C18	H38	1.090596
C18	H37	1.089858
C18	H39	1.091198
C19	H42	1.087156
C19	H41	1.092575
C19	H40	1.088042
C20	C23	1.382085
C20	C27	1.382403
C21	C29	1.388949
C21	C22	1.507442
C21	C23	1.388020
C23	H43	1.081719
C25	C32	1.515394
C25	C28	1.341962
C26	C28	1.438892
C27	C30	1.378087
C28	H44	1.078094
C29	C30	1.385666
C30	H45	1.081657
C31	H46	1.083923
C31	H48	1.087608
C31	H47	1.081815

Solvation input


CPCM Dielectric	-0.14833001Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2510.76087164	Eh
Nuclear Repulsion	3905.99712915	Eh
Electronic Energy	-6416.75800078	Eh
One Electron Energy	-11259.12536889	Eh
Two Electron Energy	4842.36736810	Eh
Potential Energy	-5013.67422324	Eh
Kinetic Energy	2502.91335160	Eh
Virial Ratio	2.00313535

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-48.92643	54.84333	5.91690
y	25.59446	-23.33698	2.25748
z	9.57226	-9.46404	0.10822
μ [Debye]			16.09937

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2510.76087164	Eh
Dispersion correction	-0.02918854	Eh
Final Single Point Energy	-2510.79006017	Eh
CPCM Dielectric	-0.14833001	Eh
Nuclear Repulsion	3905.99712915	Eh

Report data

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