penoxsulam_CONF104_water

Title:	penoxsulam_CONF104_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429699
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_CONF104_water
S	-1.952599	0.367050	0.804889
F	-2.068665	1.658467	-3.642835
F	-2.001172	-0.216740	-2.635420
F	-3.306184	1.368560	-1.934305
F	0.324313	4.700294	4.018500
F	-0.507444	4.604524	1.995650
O	0.175961	1.843150	1.879266
O	-2.589040	1.133253	1.857596
O	-2.772082	-0.440288	-0.069620
O	3.040085	-4.136293	1.741286
O	0.915455	-2.254597	-2.842509
N	-0.923549	-0.681626	1.580497
N	1.022590	-2.365950	-0.607522
N	0.868063	-2.214597	1.568690
N	0.022582	-1.496665	-0.408476
N	2.472005	-3.644061	-1.848222
C	-0.887720	1.439038	-0.162244
C	-0.988801	1.638604	-1.552346
C	0.126617	2.087433	0.559071
C	-0.043730	2.427404	-2.185627
C	-0.011773	-1.458699	0.899755
C	1.064731	2.874428	-0.102427
C	-2.096790	1.095590	-2.428558
C	1.520911	-2.791162	0.581777
C	0.982521	3.021997	-1.466366
C	2.579072	-3.730339	0.549398
C	1.511876	-2.792851	-1.804119
C	0.752598	2.765118	2.788061
C	3.004950	-4.117991	-0.688727
C	-0.237979	3.862795	3.106688
C	4.067141	-5.114634	1.737311
C	1.376940	-2.634933	-4.139849
H	-0.674621	-0.431641	2.531595
H	-0.087570	2.596582	-3.249986
H	1.868424	3.355828	0.435417
H	1.719288	3.619273	-1.984935
H	0.953485	2.197266	3.695538
H	1.700344	3.178679	2.437916
H	3.804572	-4.834900	-0.813249
H	-1.181162	3.487262	3.503219
H	4.294534	-5.326712	2.778515
H	4.970307	-4.748024	1.243794
H	3.740836	-6.036125	1.249116
H	0.763092	-2.078469	-4.841465
H	2.423254	-2.367227	-4.280677
H	1.245023	-3.702643	-4.308819

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	C17	1.794010
S1	O9	1.445030
S1	N12	1.661395
S1	O8	1.449247
F2	C23	1.338690
F3	C23	1.331970
F4	C23	1.334703
F5	C30	1.359771
F6	C30	1.362783
O7	C28	1.417196
O7	C19	1.343512
O10	C26	1.340869
O10	C31	1.418454
O11	C32	1.428536
O11	C27	1.312893
N12	H33	1.014419
N12	C21	1.377892
N13	C24	1.357778
N13	C27	1.361429
N13	N15	1.339885
N14	C24	1.316296
N14	C21	1.339017
N15	C21	1.309233
N16	C29	1.361275
N16	C27	1.283881
C17	C18	1.407987
C17	C19	1.403421
C18	C20	1.384344
C18	C23	1.513358
C19	C22	1.391761
C20	H34	1.078612
C20	C25	1.387108
C22	H35	1.080252
C22	C25	1.374360
C24	C26	1.415205
C25	H36	1.080962
C26	C29	1.365503
C28	C30	1.512501
C28	H38	1.091722
C28	H37	1.089186
C29	H39	1.081138
C30	H40	1.089888
C31	H42	1.092552
C31	H41	1.086642
C31	H43	1.092682
C32	H45	1.089161
C32	H46	1.089017
C32	H44	1.085692

Solvation input


CPCM Dielectric	-0.06325583Eh
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	-2165.62358844	Eh
Nuclear Repulsion	3870.24596868	Eh
Electronic Energy	-6035.86955712	Eh
One Electron Energy	-10683.52837382	Eh
Two Electron Energy	4647.65881670	Eh
Potential Energy	-4323.88301900	Eh
Kinetic Energy	2158.25943056	Eh
Virial Ratio	2.00341208
Dispersion correction	-0.025666754	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.00189	-25.67940	5.32249
y	-21.86532	21.50838	-0.35694
z	0.97893	-1.25920	-0.28027
μ [Debye]			13.57778

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2165.62358844	Eh
Final Single Point Energy	-2165.6492552
CPCM Dielectric	-0.06325583	Eh
Nuclear Repulsion	3870.24596868	Eh
Dispersion correction	-0.025666754	Eh

Report data

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