saflufenacil_CONF178_water

Title:	saflufenacil_CONF178_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362472
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_CONF178_water
Cl	-3.135783	3.151631	1.356112
S	-4.056033	-1.053584	-1.787298
F	1.850879	3.041030	1.657298
F	6.618150	-1.166266	0.909312
F	6.039818	-1.854834	-1.033605
F	6.741763	0.171085	-0.763870
O	-3.506930	-1.430580	-3.074218
O	-5.233875	-0.215057	-1.739993
O	-3.753068	0.220419	0.888553
O	2.018569	1.327173	-1.631409
O	2.259162	0.006332	2.688257
N	-4.294679	-2.353089	-0.871706
N	-2.759723	-0.197318	-1.098874
N	2.118242	0.594299	0.504502
N	3.878508	0.188302	-0.996557
C	-5.439853	-2.456139	0.062721
C	-4.990811	-2.901647	1.445312
C	-6.489347	-3.391868	-0.514001
C	-3.230066	-3.344501	-0.794860
C	0.835721	1.160734	0.724700
C	-1.565966	1.085441	0.541120
C	-2.799629	0.342466	0.150955
C	-0.318281	0.505052	0.344206
C	2.638819	0.744788	-0.769564
C	4.599929	-0.332817	0.049075
C	2.787321	0.049583	1.595130
C	0.735287	2.411386	1.305992
C	4.112556	-0.422895	1.295800
C	-1.631041	2.346595	1.134641
C	-0.482909	3.019795	1.516680
C	4.376851	0.314966	-2.371558
C	6.013933	-0.801965	-0.214494
H	-5.875533	-1.464725	0.161294
H	-5.844047	-2.848926	2.121584
H	-4.633798	-3.931780	1.452396
H	-4.208032	-2.263081	1.851828
H	-6.857180	-3.028955	-1.473759
H	-7.339906	-3.463164	0.164541
H	-6.092083	-4.398358	-0.656010
H	-2.580713	-3.178277	0.065067
H	-2.621441	-3.337747	-1.695197
H	-3.673678	-4.335432	-0.719067
H	-1.981225	0.001861	-1.718888
H	-0.236962	-0.477062	-0.105110
H	4.688302	-0.832798	2.110065
H	-0.529606	4.005352	1.959943
H	4.850620	1.281573	-2.529328
H	3.541827	0.214136	-3.055578
H	5.070517	-0.479222	-2.613514

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	1.720866
S2	N12	1.607474
S2	O7	1.449070
S2	O8	1.446609
S2	N13	1.699276
F3	C27	1.328312
F4	C32	1.326926
F5	C32	1.334221
F6	C32	1.333558
O9	C22	1.211607
O10	C24	1.211057
O11	C26	1.214804
N12	C16	1.481620
N12	C19	1.456779
N13	C22	1.361996
N13	H43	1.014962
N14	C20	1.419224
N14	C24	1.384519
N14	C26	1.390630
N15	C25	1.373084
N15	C24	1.377691
N15	C31	1.467998
C16	C17	1.520419
C16	C18	1.519748
C16	H33	1.087398
C17	H35	1.090267
C17	H34	1.090016
C17	H36	1.088928
C18	H37	1.090019
C18	H39	1.091333
C18	H38	1.090391
C19	H42	1.088338
C19	H41	1.086774
C19	H40	1.090305
C20	C27	1.382793
C20	C23	1.380730
C21	C23	1.390088
C21	C22	1.492034
C21	C29	1.395353
C23	H44	1.083072
C25	C28	1.341629
C25	C32	1.512936
C26	C28	1.438430
C27	C30	1.377880
C28	H45	1.078208
C29	C30	1.384687
C30	H46	1.081659
C31	H48	1.084120
C31	H47	1.087969
C31	H49	1.081873

Solvation input


CPCM Dielectric	-0.06662932Eh
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	-2511.22618258	Eh
Nuclear Repulsion	3848.58846974	Eh
Electronic Energy	-6359.81465232	Eh
One Electron Energy	-11111.15362268	Eh
Two Electron Energy	4751.33897037	Eh
Potential Energy	-5014.53004505	Eh
Kinetic Energy	2503.30386247	Eh
Virial Ratio	2.00316475
Dispersion correction	-0.028664414	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.06664	50.40616	3.33952
y	-31.30289	29.33761	-1.96528
z	-6.62885	6.28658	-0.34227
μ [Debye]			9.88752

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2511.22618258	Eh
Final Single Point Energy	-2511.25484699
CPCM Dielectric	-0.06662932	Eh
Nuclear Repulsion	3848.58846974	Eh
Dispersion correction	-0.028664414	Eh

Report data

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