penoxsulam_CONF91_octanol

Title:	penoxsulam_CONF91_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429703
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_CONF91_octanol
S	-0.885054	0.858563	1.857526
F	-4.583986	-1.510289	0.435454
F	-2.673198	-2.049191	1.202749
F	-3.806318	-0.434798	2.103439
F	2.042396	3.718431	0.135915
F	1.556353	5.465422	-1.089427
O	-0.478986	2.733779	-0.197947
O	-1.005011	2.142630	2.513310
O	-1.197278	-0.349498	2.583374
O	0.111435	-3.585918	-1.878548
O	4.802867	-1.931484	0.229835
N	0.698270	0.755901	1.384784
N	2.589681	-1.658776	-0.032120
N	0.466309	-1.155552	0.006573
N	2.517662	-0.578608	0.763210
N	3.634128	-3.390710	-1.118244
C	-1.801881	0.886292	0.320616
C	-2.836435	-0.003254	-0.009535
C	-1.404120	1.863905	-0.606247
C	-3.383256	0.046926	-1.283678
C	1.229852	-0.328508	0.732011
C	-1.956660	1.885872	-1.882948
C	-3.456437	-1.001640	0.947561
C	1.346087	-2.006713	-0.484145
C	-2.928341	0.967577	-2.213755
C	1.257139	-3.116558	-1.359527
C	3.705111	-2.370839	-0.337015
C	0.033679	3.701419	-1.091042
C	2.437613	-3.747874	-1.639089
C	1.019399	4.511040	-0.285097
C	-0.940256	-2.672778	-2.182201
C	6.002355	-2.667878	-0.009934
H	1.296951	1.544379	1.600507
H	-4.176092	-0.625271	-1.572297
H	-1.638280	2.613378	-2.616668
H	-3.358361	0.979383	-3.206059
H	0.531203	3.234893	-1.948141
H	-0.756422	4.364618	-1.455725
H	2.442636	-4.602693	-2.304759
H	0.574420	4.992649	0.586459
H	-0.573905	-1.777234	-2.687991
H	-1.492080	-2.387084	-1.288604
H	-1.612332	-3.202062	-2.855016
H	6.776717	-2.156675	0.554828
H	5.913534	-3.695127	0.343828
H	6.264391	-2.669168	-1.067743

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	1.446814
S1	C17	1.789814
S1	O9	1.443520
S1	N12	1.655578
F2	C23	1.338785
F3	C23	1.332647
F4	C23	1.334084
F5	C30	1.360883
F6	C30	1.358717
O7	C28	1.413072
O7	C19	1.333890
O10	C26	1.342505
O10	C31	1.425512
O11	C27	1.311267
O11	C32	1.427773
N12	H33	1.013239
N12	C21	1.372820
N13	N15	1.343317
N13	C24	1.368179
N13	C27	1.358005
N14	C21	1.339127
N14	C24	1.318821
N15	C21	1.312242
N16	C29	1.352957
N16	C27	1.286660
C17	C19	1.404641
C17	C18	1.403778
C18	C20	1.387433
C18	C23	1.515655
C19	C22	1.391312
C20	C25	1.385492
C20	H34	1.078767
C22	H35	1.081192
C22	C25	1.377266
C24	C26	1.416320
C25	H36	1.081538
C26	C29	1.367565
C28	H38	1.094114
C28	C30	1.508866
C28	H37	1.095352
C29	H39	1.083447
C30	H40	1.090671
C31	H42	1.088415
C31	H41	1.091804
C31	H43	1.088351
C32	H45	1.090081
C32	H44	1.086242
C32	H46	1.089782

Solvation input


CPCM Dielectric	-0.04911295Eh
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	-2165.62364500	Eh
Nuclear Repulsion	3891.20862344	Eh
Electronic Energy	-6056.83226844	Eh
One Electron Energy	-10724.16552633	Eh
Two Electron Energy	4667.33325788	Eh
Potential Energy	-4323.86140062	Eh
Kinetic Energy	2158.23775562	Eh
Virial Ratio	2.00342219
Dispersion correction	-0.027338261	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.69057	-16.07299	0.61758
y	-7.59197	8.63683	1.04486
z	-19.81514	15.59502	-4.22012
μ [Debye]			11.16152

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2165.623645	Eh
Final Single Point Energy	-2165.65098326
CPCM Dielectric	-0.04911295	Eh
Nuclear Repulsion	3891.20862344	Eh
Dispersion correction	-0.027338261	Eh

Report data

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