penoxsulam_CONF77_octanol

Title:	penoxsulam_CONF77_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429712
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H14F5N5O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
penoxsulam_CONF77_octanol
S	-0.974255	0.869715	1.839265
F	-2.840816	-2.016040	1.214883
F	-3.909622	-0.287056	1.972912
F	-4.682604	-1.408877	0.332074
F	2.052423	3.771000	0.310720
F	1.604762	5.422926	-1.047468
O	-0.387163	2.625372	-0.270875
O	-1.125273	2.183063	2.428368
O	-1.332504	-0.305485	2.597162
O	0.084197	-3.962708	-1.235191
O	4.804577	-1.606614	-0.080553
N	0.637531	0.732508	1.478682
N	2.564886	-1.610606	0.000180
N	0.422722	-1.323753	0.308040
N	2.480112	-0.461923	0.692119
N	3.644021	-3.345174	-1.051669
C	-1.788740	0.839288	0.244045
C	-2.824393	-0.038470	-0.108850
C	-1.299910	1.753697	-0.704144
C	-3.274181	-0.056471	-1.420528
C	1.180736	-0.352090	0.835524
C	-1.755223	1.709663	-2.018051
C	-3.548313	-0.941440	0.867339
C	1.320411	-2.127867	-0.226554
C	-2.724077	0.793692	-2.366623
C	1.242271	-3.338333	-0.956922
C	3.701211	-2.233119	-0.405432
C	0.204088	3.559506	-1.151203
C	2.435581	-3.882671	-1.339083
C	1.034923	4.465509	-0.272626
C	-0.974440	-3.180161	-1.783546
C	6.041580	-2.210252	-0.463178
H	1.196196	1.574927	1.550515
H	-4.063518	-0.725973	-1.726046
H	-1.362952	2.382072	-2.768644
H	-3.077331	0.752815	-3.388070
H	0.826340	3.062866	-1.903618
H	-0.552674	4.165765	-1.658155
H	2.446078	-4.812124	-1.895713
H	0.451244	4.944294	0.514932
H	-1.656650	-3.878526	-2.265232
H	-0.613159	-2.472351	-2.533370
H	-1.515855	-2.639776	-1.008933
H	6.816382	-1.545638	-0.091866
H	6.158428	-3.194624	-0.010562
H	6.122445	-2.294267	-1.546675

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	O8	1.447319
S1	C17	1.791379
S1	O9	1.443553
S1	N12	1.657317
F2	C23	1.332706
F3	C23	1.334561
F4	C23	1.338515
F5	C30	1.363063
F6	C30	1.357109
O7	C28	1.413210
O7	C19	1.334409
O10	C31	1.426108
O10	C26	1.344773
O11	C32	1.428621
O11	C27	1.309760
N12	H33	1.013379
N12	C21	1.372981
N13	C27	1.357674
N13	C24	1.366633
N13	N15	1.343666
N14	C21	1.340505
N14	C24	1.318422
N15	C21	1.311871
N16	C29	1.353454
N16	C27	1.287462
C17	C19	1.405048
C17	C18	1.402701
C18	C20	1.386771
C18	C23	1.514054
C19	C22	1.391259
C20	C25	1.385816
C20	H34	1.079179
C22	H35	1.081388
C22	C25	1.378109
C24	C26	1.415899
C25	H36	1.081579
C26	C29	1.366140
C28	C30	1.510968
C28	H37	1.095435
C28	H38	1.094184
C29	H39	1.083434
C30	H40	1.090946
C31	H43	1.088656
C31	H42	1.092591
C31	H41	1.088644
C32	H44	1.086233
C32	H45	1.089726
C32	H46	1.089754

Solvation input


CPCM Dielectric	-0.05062715Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
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	-2165.62442924	Eh
Nuclear Repulsion	3894.09147482	Eh
Electronic Energy	-6059.71590406	Eh
One Electron Energy	-10729.84320694	Eh
Two Electron Energy	4670.12730288	Eh
Potential Energy	-4323.85275951	Eh
Kinetic Energy	2158.22833027	Eh
Virial Ratio	2.00342693
Dispersion correction	-0.027317507	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.99224	-17.05497	0.93727
y	-8.89077	9.75082	0.86005
z	-20.72502	16.05553	-4.66950
μ [Debye]			12.30145

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2165.62442924	Eh
Final Single Point Energy	-2165.65174675
CPCM Dielectric	-0.05062715	Eh
Nuclear Repulsion	3894.09147482	Eh
Dispersion correction	-0.027317507	Eh

Report data

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