saflufenacil_CONF163_octanol

Title:	saflufenacil_CONF163_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362509
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_CONF163_octanol
Cl	-3.202913	2.926483	1.014525
S	-5.006507	-0.791144	-0.261364
F	1.743538	3.479854	0.618100
F	6.165235	-1.477562	-1.383016
F	7.076703	0.150628	-0.295579
F	6.449947	-1.621568	0.733779
O	-5.837543	-0.025427	-1.165704
O	-5.404002	-0.976893	1.114792
O	-2.443055	-1.110352	1.251817
O	2.326015	1.585521	-1.816293
O	2.206276	0.032886	2.432913
N	-4.668455	-2.226954	-0.913776
N	-3.573345	0.121799	-0.269190
N	2.268095	0.803314	0.300279
N	4.195011	0.565723	-1.023922
C	-4.466653	-3.436350	-0.085219
C	-3.126449	-4.098152	-0.366632
C	-5.628877	-4.392793	-0.300608
C	-4.261788	-2.258451	-2.311287
C	0.941726	1.292953	0.423993
C	-1.436774	0.905832	0.546352
C	-2.524286	-0.117588	0.562763
C	-0.136371	0.432408	0.408861
C	2.897402	1.020387	-0.912968
C	4.757463	-0.177025	-0.015619
C	2.822287	0.143751	1.396004
C	0.710080	2.647240	0.596303
C	4.138182	-0.393197	1.154497
C	-1.630523	2.273175	0.732692
C	-0.561390	3.153142	0.753274
C	4.862759	0.866504	-2.293900
C	6.126551	-0.785574	-0.244156
H	-4.469018	-3.123632	0.956425
H	-3.078813	-4.536241	-1.364436
H	-2.294353	-3.403883	-0.254522
H	-2.976827	-4.907733	0.348315
H	-5.505347	-5.279836	0.322132
H	-5.692459	-4.725859	-1.338427
H	-6.576690	-3.925062	-0.033330
H	-4.517882	-3.229790	-2.729660
H	-3.189469	-2.096565	-2.434915
H	-4.798591	-1.513458	-2.893245
H	-3.551401	0.892746	-0.927612
H	0.036921	-0.627968	0.275179
H	4.586989	-0.971404	1.946591
H	-0.706115	4.214454	0.906072
H	4.485933	1.809230	-2.672025
H	4.671295	0.091990	-3.032502
H	5.928359	0.991813	-2.154140

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	1.725877
S2	N12	1.612908
S2	O8	1.444407
S2	N13	1.699259
S2	O7	1.447333
F3	C27	1.327312
F4	C32	1.333171
F5	C32	1.334881
F6	C32	1.326585
O9	C22	1.211187
O10	C24	1.209072
O11	C26	1.211173
N12	C19	1.455818
N12	C16	1.479821
N13	H43	1.014081
N13	C22	1.360138
N14	C20	1.419263
N14	C24	1.383877
N14	C26	1.393831
N15	C24	1.379427
N15	C31	1.466015
N15	C25	1.372844
C16	H33	1.087575
C16	C18	1.520507
C16	C17	1.520961
C17	H35	1.089478
C17	H34	1.090781
C17	H36	1.090393
C18	H38	1.091808
C18	H39	1.090211
C18	H37	1.090830
C19	H40	1.088173
C19	H42	1.087128
C19	H41	1.091494
C20	C27	1.384718
C20	C23	1.379514
C21	C23	1.390713
C21	C22	1.493432
C21	C29	1.393516
C23	H44	1.082727
C25	C32	1.515573
C25	C28	1.341421
C26	C28	1.441603
C27	C30	1.377393
C28	H45	1.078501
C29	C30	1.384851
C30	H46	1.081978
C31	H47	1.083378
C31	H49	1.082007
C31	H48	1.087227

Solvation input


CPCM Dielectric	-0.05289679Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2511.23107128	Eh
Nuclear Repulsion	3833.37007230	Eh
Electronic Energy	-6344.60114358	Eh
One Electron Energy	-11081.15179939	Eh
Two Electron Energy	4736.55065581	Eh
Potential Energy	-5014.54658045	Eh
Kinetic Energy	2503.31550917	Eh
Virial Ratio	2.00316203
Dispersion correction	-0.028744291	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.97007	44.05140	3.08133
y	-32.97405	32.23145	-0.74260
z	-15.38181	12.44528	-2.93653
μ [Debye]			10.98258

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2511.23107128	Eh
Final Single Point Energy	-2511.25981557
CPCM Dielectric	-0.05289679	Eh
Nuclear Repulsion	3833.3700723	Eh
Dispersion correction	-0.028744291	Eh

Report data

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