saflufenacil_CONF144_water

Title:	saflufenacil_CONF144_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362478
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_CONF144_water
Cl	-3.180861	3.339310	1.238196
S	-4.173736	-1.038569	-1.662368
F	1.800954	3.175444	1.477857
F	6.599444	0.038085	-0.895233
F	6.601030	-0.844247	1.055410
F	5.971797	-2.011074	-0.628502
O	-3.589669	-1.599923	-2.864246
O	-5.265276	-0.095034	-1.767351
O	-3.877013	0.440208	0.903091
O	1.857332	1.005397	-1.724007
O	2.213118	0.353059	2.741332
N	-4.591915	-2.224529	-0.660465
N	-2.842492	-0.223468	-0.993337
N	2.025513	0.643225	0.502082
N	3.743612	-0.005045	-0.962339
C	-3.644203	-3.345175	-0.466887
C	-4.293131	-4.655819	-0.880620
C	-3.114221	-3.386401	0.957025
C	-5.686218	-2.074907	0.289795
C	0.754147	1.248205	0.679618
C	-1.652934	1.197095	0.529432
C	-2.898507	0.452402	0.188937
C	-0.414557	0.587077	0.359668
C	2.506627	0.579894	-0.794744
C	4.511265	-0.320968	0.130300
C	2.723122	0.258880	1.642642
C	0.676195	2.536965	1.176802
C	4.055933	-0.217840	1.388060
C	-1.693942	2.494956	1.041240
C	-0.531259	3.173621	1.363487
C	4.182240	-0.164075	-2.353760
C	5.934890	-0.790497	-0.091099
H	-2.795091	-3.174601	-1.128820
H	-4.628494	-4.620345	-1.916800
H	-3.569480	-5.466126	-0.790812
H	-5.146425	-4.907198	-0.249687
H	-2.339116	-4.149478	1.026565
H	-3.890595	-3.641771	1.678782
H	-2.668753	-2.434689	1.249141
H	-5.342693	-1.793675	1.282985
H	-6.212631	-3.025070	0.357173
H	-6.401191	-1.336452	-0.056062
H	-2.042383	-0.119249	-1.609238
H	-0.352102	-0.426538	-0.016611
H	4.663970	-0.467610	2.242575
H	-0.557888	4.185903	1.743640
H	4.675667	0.733817	-2.718151
H	3.314355	-0.363823	-2.971469
H	4.838251	-1.018450	-2.458587

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	1.721236
S2	O7	1.449401
S2	O8	1.446630
S2	N13	1.698294
S2	N12	1.607851
F3	C27	1.327920
F4	C32	1.332221
F5	C32	1.327070
F6	C32	1.334156
O9	C22	1.211461
O10	C24	1.210854
O11	C26	1.214946
N12	C19	1.457011
N12	C16	1.480364
N13	H43	1.015071
N13	C22	1.362978
N14	C26	1.391135
N14	C20	1.419116
N14	C24	1.384644
N15	C31	1.467562
N15	C25	1.372209
N15	C24	1.378540
C16	H33	1.090065
C16	C17	1.519892
C16	C18	1.519903
C17	H36	1.090586
C17	H34	1.089677
C17	H35	1.090107
C18	H39	1.090655
C18	H37	1.089913
C18	H38	1.090369
C19	H42	1.084490
C19	H40	1.087900
C19	H41	1.088329
C20	C27	1.383536
C20	C23	1.380336
C21	C23	1.390870
C21	C29	1.395734
C21	C22	1.490623
C23	H44	1.083006
C25	C32	1.515316
C25	C28	1.341612
C26	C28	1.438214
C27	C30	1.377725
C28	H45	1.078096
C29	C30	1.384291
C30	H46	1.081638
C31	H49	1.082264
C31	H48	1.083830
C31	H47	1.087410

Solvation input


CPCM Dielectric	-0.06677954Eh
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	-2511.22692656	Eh
Nuclear Repulsion	3864.46277153	Eh
Electronic Energy	-6375.68969809	Eh
One Electron Energy	-11142.69019159	Eh
Two Electron Energy	4767.00049350	Eh
Potential Energy	-5014.53919228	Eh
Kinetic Energy	2503.31226572	Eh
Virial Ratio	2.00316168
Dispersion correction	-0.028930278	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.39940	44.69562	3.29622
y	-34.98619	32.79913	-2.18706
z	-6.54559	6.41199	-0.13359
μ [Debye]			10.06055

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2511.22692656	Eh
Final Single Point Energy	-2511.25585684
CPCM Dielectric	-0.06677954	Eh
Nuclear Repulsion	3864.46277153	Eh
Dispersion correction	-0.028930278	Eh

Report data

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