saflufenacil_CONF146_water

Title:	saflufenacil_CONF146_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467344
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_CONF146_water
Cl	-3.078285	-3.280305	-1.298221
S	-3.097212	0.530159	0.705855
F	1.815607	-3.236937	-0.184262
F	6.263849	1.907100	-0.786534
F	5.544987	2.429660	1.157921
F	6.635710	0.586948	0.855972
O	-1.919413	1.352712	1.004506
O	-3.111262	-0.798950	1.323059
O	-2.954944	-0.350088	-2.913283
O	1.702443	-0.663001	1.767186
O	2.446644	-0.424209	-2.688022
N	-4.396251	1.344992	1.336837
N	-3.404480	0.476883	-0.874944
N	2.079724	-0.534228	-0.454192
N	3.679094	0.233889	1.087670
C	-4.506609	2.785989	1.024278
C	-4.929198	3.546789	2.273398
C	-5.434777	3.093021	-0.145098
C	-5.649180	0.603086	1.343290
C	0.829699	-1.174462	-0.672499
C	-1.513329	-1.081508	-1.230746
C	-2.700467	-0.282607	-1.707866
C	-0.294899	-0.450134	-1.023288
C	2.444402	-0.339313	0.865735
C	4.431209	0.684588	0.030584
C	2.835495	-0.177377	-1.563517
C	0.727945	-2.545412	-0.525326
C	4.063742	0.504312	-1.247095
C	-1.575883	-2.459810	-1.071908
C	-0.465949	-3.207519	-0.713303
C	4.057719	0.405700	2.495264
C	5.730317	1.409451	0.321243
H	-3.508674	3.132932	0.758678
H	-5.917705	3.242448	2.622509
H	-4.220150	3.400510	3.087877
H	-4.975513	4.615284	2.059409
H	-5.166115	2.524462	-1.033786
H	-5.364132	4.152672	-0.393022
H	-6.479082	2.886638	0.094303
H	-5.542591	-0.323878	1.900423
H	-6.029947	0.371657	0.345310
H	-6.400080	1.197097	1.860330
H	-0.214397	0.621815	-1.144479
H	4.662704	0.852812	-2.073117
H	-0.522209	-4.279673	-0.581263
H	3.724662	1.367419	2.877763
H	5.126963	0.301496	2.626844
H	3.595072	-0.381025	3.078305

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	1.726743
S2	N12	1.658190
S2	O8	1.465493
S2	N13	1.611266
S2	O7	1.467309
F3	C27	1.333244
F4	C32	1.326454
F5	C32	1.332368
F6	C32	1.334984
O9	C22	1.233832
O10	C24	1.211566
O11	C26	1.215172
N12	C16	1.478629
N12	C19	1.456124
N13	C22	1.328992
N14	C24	1.383181
N14	C20	1.421309
N14	C26	1.388933
N15	C31	1.467718
N15	C25	1.373404
N15	C24	1.379232
C16	C17	1.522399
C16	H33	1.089398
C16	C18	1.524206
C17	H35	1.089735
C17	H36	1.090696
C17	H34	1.091626
C18	H38	1.090558
C18	H39	1.091091
C18	H37	1.088671
C19	H41	1.092935
C19	H40	1.086748
C19	H42	1.088132
C20	C27	1.382576
C20	C23	1.382904
C21	C22	1.508371
C21	C29	1.388834
C21	C23	1.387892
C23	H43	1.081777
C25	C32	1.515781
C25	C28	1.341639
C26	C28	1.439935
C27	C30	1.378080
C28	H44	1.078202
C29	C30	1.385503
C30	H45	1.081718
C31	H47	1.082338
C31	H46	1.087261
C31	H48	1.083012

Solvation input


CPCM Dielectric	-0.14708170Eh
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	-2510.76104946	Eh
Nuclear Repulsion	3910.78558734	Eh
Electronic Energy	-6421.54663680	Eh
One Electron Energy	-11268.65503393	Eh
Two Electron Energy	4847.10839713	Eh
Potential Energy	-5013.66041261	Eh
Kinetic Energy	2502.89936315	Eh
Virial Ratio	2.00314103

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-50.06028	55.58793	5.52765
y	25.44809	-23.94058	1.50751
z	16.12597	-13.21789	2.90808
μ [Debye]			16.33180

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2510.76104946	Eh
Dispersion correction	-0.02922471	Eh
Final Single Point Energy	-2510.79027417	Eh
CPCM Dielectric	-0.1470817	Eh
Nuclear Repulsion	3910.78558734	Eh

Report data

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