saflufenacil_CONF231_water

Title:	saflufenacil_CONF231_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467351
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_CONF231_water
Cl	-2.995997	-2.634105	-0.407203
S	-4.261360	1.714995	-0.651274
F	1.979369	-3.000469	-0.900043
F	7.293650	-0.004790	-0.195165
F	6.660059	1.866895	-1.019168
F	6.712578	1.617273	1.106327
O	-4.547984	2.016190	-2.052645
O	-3.940018	2.862744	0.200982
O	-2.442223	0.727917	1.534221
O	2.824418	-1.516998	1.787529
O	2.097648	0.676927	-2.100779
N	-5.673465	1.067331	-0.049878
N	-3.090026	0.599218	-0.700117
N	2.471873	-0.416814	-0.149689
N	4.567245	-0.342862	0.912546
C	-5.837557	0.945877	1.411106
C	-5.626673	-0.469985	1.935915
C	-7.209453	1.471541	1.809996
C	-6.261872	0.000156	-0.845147
C	1.149147	-0.934502	-0.181909
C	-1.234201	-0.627585	0.043355
C	-2.364439	0.313203	0.373490
C	0.064001	-0.143257	0.142080
C	3.267084	-0.804153	0.913488
C	5.000229	0.502095	-0.079920
C	2.864534	0.406486	-1.198136
C	0.931086	-2.241369	-0.580465
C	4.217103	0.885458	-1.098832
C	-1.410882	-1.951342	-0.338114
C	-0.337245	-2.773783	-0.646078
C	5.386685	-0.715400	2.072124
C	6.430372	1.000859	-0.040419
H	-5.094219	1.591168	1.874870
H	-6.437474	-1.138025	1.641197
H	-4.689826	-0.908804	1.595049
H	-5.603908	-0.450964	3.025941
H	-7.335530	1.408378	2.891749
H	-8.014658	0.891994	1.354069
H	-7.333645	2.514554	1.519232
H	-5.696086	-0.934646	-0.816341
H	-6.368327	0.308745	-1.881846
H	-7.264963	-0.200767	-0.472404
H	0.232663	0.879298	0.456215
H	4.566016	1.542961	-1.878597
H	-0.479025	-3.805588	-0.938187
H	6.401134	-0.951233	1.775294
H	4.973853	-1.611744	2.516711
H	5.385834	0.073763	2.820059

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	1.727289
S2	N13	1.618446
S2	O7	1.461750
S2	O8	1.465240
S2	N12	1.665889
F3	C27	1.333139
F4	C32	1.334363
F5	C32	1.326923
F6	C32	1.332153
O9	C22	1.235044
O10	C24	1.211631
O11	C26	1.214914
N12	C16	1.475178
N12	C19	1.455176
N13	C22	1.326994
N14	C20	1.420790
N14	C24	1.383017
N14	C26	1.389693
N15	C24	1.379568
N15	C31	1.467954
N15	C25	1.373469
C16	C18	1.522345
C16	H33	1.088131
C16	C17	1.524651
C17	H36	1.090430
C17	H34	1.091116
C17	H35	1.089236
C18	H39	1.089882
C18	H37	1.090905
C18	H38	1.091833
C19	H40	1.093068
C19	H41	1.086878
C19	H42	1.088806
C20	C23	1.381513
C20	C27	1.383582
C21	C22	1.507153
C21	C29	1.388909
C21	C23	1.389118
C23	H43	1.082934
C25	C32	1.515135
C25	C28	1.341057
C26	C28	1.438304
C27	C30	1.377110
C28	H44	1.078000
C29	C30	1.387064
C30	H45	1.081689
C31	H47	1.082368
C31	H46	1.082974
C31	H48	1.087284

Solvation input


CPCM Dielectric	-0.14768983Eh
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	-2510.76225866	Eh
Nuclear Repulsion	3809.44435936	Eh
Electronic Energy	-6320.20661801	Eh
One Electron Energy	-11064.41394387	Eh
Two Electron Energy	4744.20732586	Eh
Potential Energy	-5013.66901208	Eh
Kinetic Energy	2502.90675343	Eh
Virial Ratio	2.00313855

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-57.29785	64.33821	7.04036
y	2.43224	-5.96776	-3.53552
z	16.10462	-14.43634	1.66827
μ [Debye]			20.46892

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2510.76225866	Eh
Dispersion correction	-0.02890302	Eh
Final Single Point Energy	-2510.79116167	Eh
CPCM Dielectric	-0.14768983	Eh
Nuclear Repulsion	3809.44435936	Eh

Report data

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