penoxsulam_CONF87_water

Title:	penoxsulam_CONF87_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429685
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_CONF87_water
S	-0.955197	0.805864	1.917694
F	-4.749201	-1.346688	0.439964
F	-2.882023	-2.030178	1.206556
F	-3.891830	-0.335462	2.107666
F	2.115282	3.691839	0.264681
F	1.628662	5.397445	-1.013123
O	-0.411978	2.656911	-0.138708
O	-1.105749	2.076311	2.597067
O	-1.282941	-0.420035	2.609890
O	-0.026763	-3.640769	-1.662174
O	4.756650	-1.814044	0.064982
N	0.652949	0.698723	1.537923
N	2.525804	-1.631585	-0.031902
N	0.390083	-1.219287	0.157082
N	2.465656	-0.553294	0.768180
N	3.553318	-3.336919	-1.183768
C	-1.823063	0.864821	0.354030
C	-2.885368	0.017995	-0.001139
C	-1.351449	1.810287	-0.570754
C	-3.378528	0.063218	-1.295799
C	1.169988	-0.361380	0.824096
C	-1.849170	1.825903	-1.870252
C	-3.585841	-0.926856	0.950653
C	1.271093	-2.028851	-0.392574
C	-2.842356	0.940275	-2.225267
C	1.159199	-3.147850	-1.248980
C	3.641795	-2.306627	-0.416178
C	0.145204	3.605187	-1.030842
C	2.332959	-3.740395	-1.612951
C	1.085365	4.448729	-0.206482
C	-0.966142	-2.709203	-2.202691
C	5.974585	-2.490955	-0.256976
H	1.179517	1.565400	1.537789
H	-4.188881	-0.579540	-1.602524
H	-1.469976	2.522636	-2.604542
H	-3.226286	0.946123	-3.235846
H	0.682800	3.114725	-1.848601
H	-0.628494	4.253888	-1.450347
H	2.320576	-4.600580	-2.270353
H	0.600987	4.936870	0.639228
H	-1.661822	-3.287404	-2.807074
H	-0.479516	-1.968363	-2.839779
H	-1.522394	-2.200606	-1.416707
H	5.962831	-3.515893	0.110961
H	6.156610	-2.486786	-1.330551
H	6.758270	-1.933590	0.246492

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	1.448533
S1	C17	1.789333
S1	O9	1.445469
S1	N12	1.655850
F2	C23	1.338084
F3	C23	1.333479
F4	C23	1.334936
F5	C30	1.362206
F6	C30	1.358640
O7	C28	1.416186
O7	C19	1.336429
O10	C31	1.429128
O10	C26	1.349149
O11	C27	1.310364
O11	C32	1.430116
N12	H33	1.014102
N12	C21	1.378658
N13	N15	1.344046
N13	C27	1.359701
N13	C24	1.364626
N14	C21	1.337596
N14	C24	1.316698
N15	C21	1.310997
N16	C27	1.287837
N16	C29	1.355089
C17	C18	1.404191
C17	C19	1.404119
C18	C20	1.386144
C18	C23	1.513048
C19	C22	1.391641
C20	C25	1.385864
C20	H34	1.078837
C22	H35	1.080929
C22	C25	1.377240
C24	C26	1.413545
C25	H36	1.081067
C26	C29	1.364294
C28	C30	1.508322
C28	H37	1.094665
C28	H38	1.093346
C29	H39	1.082704
C30	H40	1.090013
C31	H43	1.088971
C31	H42	1.091572
C31	H41	1.087918
C32	H44	1.089043
C32	H46	1.085494
C32	H45	1.088905

Solvation input


CPCM Dielectric	-0.06146312Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
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	-2165.62068915	Eh
Nuclear Repulsion	3895.47524490	Eh
Electronic Energy	-6061.09593405	Eh
One Electron Energy	-10732.65630657	Eh
Two Electron Energy	4671.56037253	Eh
Potential Energy	-4323.86331502	Eh
Kinetic Energy	2158.24262587	Eh
Virial Ratio	2.00341855
Dispersion correction	-0.027394440	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.60538	-16.64277	0.96260
y	-7.59471	8.75857	1.16386
z	-21.16180	16.22211	-4.93969
μ [Debye]			13.12949

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2165.62068915	Eh
Final Single Point Energy	-2165.64808359
CPCM Dielectric	-0.06146312	Eh
Nuclear Repulsion	3895.4752449	Eh
Dispersion correction	-0.027394440	Eh

Report data

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