saflufenacil_CONF188_water

Title:	saflufenacil_CONF188_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362468
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_CONF188_water
Cl	-3.260297	3.601713	0.125064
S	-4.204633	-1.716661	0.798943
F	1.731215	3.568659	0.132041
F	6.391220	-0.605176	1.554674
F	5.733401	-2.236202	0.333372
F	6.546079	-0.453716	-0.574611
O	-5.445608	-1.030782	1.081866
O	-3.697766	-2.697023	1.738870
O	-3.856896	0.788614	-0.768744
O	1.865130	0.361083	-1.968674
O	2.083292	1.435582	2.419269
N	-4.279640	-2.361868	-0.677858
N	-2.960691	-0.562862	0.804731
N	1.965008	0.854448	0.232904
N	3.680510	-0.364290	-0.805817
C	-3.115650	-3.134678	-1.169362
C	-2.356178	-2.393664	-2.259303
C	-3.559736	-4.512562	-1.635322
C	-5.258632	-1.906337	-1.658792
C	0.694141	1.478967	0.145186
C	-1.714832	1.359570	0.086763
C	-2.948739	0.529292	-0.009665
C	-0.471036	0.738639	0.126234
C	2.471949	0.289484	-0.923093
C	4.392028	-0.296700	0.366528
C	2.611515	0.903624	1.463588
C	0.609276	2.858916	0.120950
C	3.913903	0.295341	1.471098
C	-1.762879	2.754694	0.085606
C	-0.604555	3.511657	0.106589
C	4.164397	-1.026370	-2.022639
C	5.779044	-0.905695	0.416102
H	-2.439396	-3.276375	-0.326097
H	-2.952371	-2.271943	-3.164280
H	-2.018077	-1.409498	-1.934121
H	-1.470233	-2.969324	-2.528135
H	-4.204934	-4.460117	-2.513002
H	-4.088372	-5.049426	-0.848330
H	-2.683690	-5.099800	-1.910692
H	-5.628647	-2.773208	-2.203088
H	-4.838000	-1.199624	-2.371149
H	-6.111109	-1.445849	-1.172310
H	-2.220891	-0.714666	1.482401
H	-0.398089	-0.341882	0.130663
H	4.476189	0.342949	2.389547
H	-0.639804	4.592634	0.116152
H	3.310759	-1.362211	-2.599747
H	4.740972	-1.910247	-1.779596
H	4.756353	-0.347531	-2.632577

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	1.720831
S2	N13	1.696667
S2	O7	1.445854
S2	O8	1.449650
S2	N12	1.613338
F3	C27	1.327631
F4	C32	1.327184
F5	C32	1.333858
F6	C32	1.331968
O9	C22	1.211692
O10	C24	1.211031
O11	C26	1.214630
N12	C16	1.481109
N12	C19	1.458823
N13	H43	1.014685
N13	C22	1.362418
N14	C20	1.418739
N14	C26	1.391033
N14	C24	1.382933
N15	C31	1.467362
N15	C24	1.379055
N15	C25	1.373033
C16	C18	1.520821
C16	H33	1.090180
C16	C17	1.521141
C17	H36	1.090208
C17	H34	1.090525
C17	H35	1.090247
C18	H38	1.089512
C18	H37	1.090575
C18	H39	1.090015
C19	H40	1.088409
C19	H41	1.088038
C19	H42	1.084173
C20	C23	1.380609
C20	C27	1.382768
C21	C29	1.395952
C21	C22	1.490365
C21	C23	1.390734
C23	H44	1.082990
C25	C28	1.341339
C25	C32	1.515634
C26	C28	1.437456
C27	C30	1.378283
C28	H45	1.077952
C29	C30	1.383889
C30	H46	1.081594
C31	H49	1.087777
C31	H48	1.082935
C31	H47	1.083762

Solvation input


CPCM Dielectric	-0.06854703Eh
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	-2511.22694863	Eh
Nuclear Repulsion	3886.34285131	Eh
Electronic Energy	-6397.56979994	Eh
One Electron Energy	-11186.15210545	Eh
Two Electron Energy	4788.58230551	Eh
Potential Energy	-5014.53083126	Eh
Kinetic Energy	2503.30388263	Eh
Virial Ratio	2.00316504
Dispersion correction	-0.029428360	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.16942	38.91934	3.74992
y	-32.97395	31.09172	-1.88223
z	-22.13379	19.97908	-2.15470
μ [Debye]			11.98895

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2511.22694863	Eh
Final Single Point Energy	-2511.25637699
CPCM Dielectric	-0.06854703	Eh
Nuclear Repulsion	3886.34285131	Eh
Dispersion correction	-0.029428360	Eh

Report data

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