tritosulfuron_CONF11_octanol

Title:	tritosulfuron_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426961
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H9F6N5O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
tritosulfuron_CONF11_octanol
S	2.358051	0.151037	1.470208
F	3.456301	2.314496	-1.165461
F	2.896227	1.255878	-2.941488
F	1.576109	1.261976	-1.266358
F	-6.371599	-0.166338	0.533619
F	-5.853727	-0.302790	-1.550675
F	-5.631878	-2.020972	-0.270304
O	2.399716	1.596378	1.410440
O	2.665430	-0.520344	2.712466
O	1.026568	-2.489562	1.091403
O	-2.475855	2.697324	0.395109
N	0.798171	-0.230579	1.017093
N	-0.994217	-1.646459	0.560362
N	-3.181654	-1.187998	0.119957
N	-1.668107	0.573620	0.471497
N	-3.931416	1.046769	0.069573
C	3.395288	-0.561902	0.202017
C	3.550946	-0.038693	-1.091730
C	4.099617	-1.692468	0.590501
C	4.425939	-0.679848	-1.956981
C	2.865858	1.202517	-1.607297
C	4.966796	-2.317541	-0.291856
C	5.128483	-1.810374	-1.565020
C	0.340468	-1.511320	0.912953
C	-1.965168	-0.712399	0.379885
C	-4.093049	-0.253136	-0.016546
C	-2.677416	1.414064	0.312713
C	-5.508056	-0.702356	-0.326185
C	-1.153948	3.182554	0.656400
H	3.983260	-2.096688	1.584981
H	4.576190	-0.304210	-2.958580
H	0.149978	0.545177	0.839304
H	5.507619	-3.198262	0.026351
H	5.800897	-2.286934	-2.265259
H	-1.301824	-2.608793	0.474666
H	-1.245115	4.264164	0.691647
H	-0.465793	2.905155	-0.141131
H	-0.780327	2.819863	1.613624

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	1.786743
S1	N12	1.668583
S1	O8	1.447176
S1	O9	1.445143
F2	C21	1.334294
F3	C21	1.335603
F4	C21	1.335375
F5	C28	1.331272
F6	C28	1.333611
F7	C28	1.325595
O10	C24	1.208112
O11	C29	1.432187
O11	C27	1.301604
N12	C24	1.364051
N12	H32	1.026431
N13	C24	1.387071
N13	C25	1.359333
N13	H35	1.013929
N14	C25	1.331764
N14	C26	1.312723
N15	C25	1.323058
N15	C27	1.322975
N16	C27	1.329112
N16	C26	1.312743
C17	C18	1.404193
C17	C19	1.387508
C18	C21	1.508561
C18	C20	1.387570
C19	C22	1.386099
C19	H30	1.079779
C20	C23	1.387548
C20	H31	1.080222
C22	C23	1.379967
C22	H33	1.081395
C23	H34	1.081473
C26	C28	1.516549
C29	H38	1.089686
C29	H37	1.089295
C29	H36	1.086017

Solvation input


CPCM Dielectric	-0.03923366Eh
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	-2073.01704067	Eh
Nuclear Repulsion	3252.09171994	Eh
Electronic Energy	-5325.10876061	Eh
One Electron Energy	-9324.35466762	Eh
Two Electron Energy	3999.24590701	Eh
Potential Energy	-4139.19345685	Eh
Kinetic Energy	2066.17641618	Eh
Virial Ratio	2.00331076
Dispersion correction	-0.020620848	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.38255	-22.81867	1.56388
y	-2.09916	1.43041	-0.66875
z	6.12503	-7.61178	-1.48675
μ [Debye]			5.74208

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2073.01704067	Eh
Final Single Point Energy	-2073.03766152
CPCM Dielectric	-0.03923366	Eh
Nuclear Repulsion	3252.09171994	Eh
Dispersion correction	-0.020620848	Eh

Report data

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