tritosulfuron_CONF8_octanol

Title:	tritosulfuron_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426943
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_CONF8_octanol
S	2.332878	0.513493	-1.513330
F	2.857903	0.578059	3.041562
F	3.356623	2.013831	1.535699
F	1.503671	0.911717	1.425088
F	-6.220834	0.078645	0.966430
F	-5.974676	-1.332051	-0.641320
F	-5.277047	-1.823817	1.333202
O	2.655252	0.153043	-2.875383
O	2.376718	1.903754	-1.114297
O	1.009251	-2.144021	-1.731455
O	-2.459009	2.746148	0.155033
N	0.767012	0.045305	-1.187583
N	-1.018941	-1.445884	-1.035544
N	-3.160679	-1.118594	-0.316733
N	-1.677745	0.695602	-0.433332
N	-3.879764	1.040198	0.303973
C	3.358617	-0.473194	-0.436866
C	3.505568	-0.262082	0.944078
C	4.075721	-1.474666	-1.073923
C	4.387189	-1.075541	1.640810
C	2.801264	0.816567	1.728870
C	4.949936	-2.276502	-0.356946
C	5.104698	-2.075488	0.999239
C	0.315118	-1.231003	-1.353710
C	-1.972003	-0.588062	-0.582120
C	-4.043602	-0.246206	0.122966
C	-2.656391	1.469670	-0.001891
C	-5.403914	-0.830297	0.454091
C	-1.172064	3.295036	-0.153143
H	3.966451	-1.636434	-2.136058
H	4.532824	-0.940088	2.702694
H	0.113671	0.764095	-0.853249
H	5.503329	-3.051058	-0.869695
H	5.784249	-2.691220	1.572418
H	-1.316739	-2.409293	-1.140963
H	-0.400582	2.878063	0.493117
H	-1.259889	4.361203	0.033273
H	-0.911832	3.131302	-1.198622

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	1.784507
S1	N12	1.666508
S1	O9	1.447057
S1	O8	1.445350
F2	C21	1.335385
F3	C21	1.333859
F4	C21	1.336071
F5	C28	1.325151
F6	C28	1.333211
F7	C28	1.332672
O10	C24	1.207524
O11	C29	1.432647
O11	C27	1.301146
N12	C24	1.364100
N12	H32	1.027274
N13	C24	1.388206
N13	C25	1.360066
N13	H35	1.013881
N14	C25	1.328475
N14	C26	1.316795
N15	C25	1.325337
N15	C27	1.320254
N16	C27	1.332156
N16	C26	1.309367
C17	C18	1.404695
C17	C19	1.386732
C18	C21	1.508452
C18	C20	1.387230
C19	C22	1.386091
C19	H30	1.079926
C20	C23	1.387922
C20	H31	1.080349
C22	C23	1.379709
C22	H33	1.081246
C23	H34	1.081411
C26	C28	1.516989
C29	H38	1.089750
C29	H36	1.089359
C29	H37	1.085899

Solvation input


CPCM Dielectric	-0.03922196Eh
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	-2073.01724092	Eh
Nuclear Repulsion	3259.94621891	Eh
Electronic Energy	-5332.96345983	Eh
One Electron Energy	-9340.08571925	Eh
Two Electron Energy	4007.12225941	Eh
Potential Energy	-4139.19879888	Eh
Kinetic Energy	2066.18155796	Eh
Virial Ratio	2.00330837
Dispersion correction	-0.020712287	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.01895	-22.56030	1.45866
y	0.02591	-0.86865	-0.84274
z	-8.41137	9.53105	1.11968
μ [Debye]			5.14146

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2073.01724092	Eh
Final Single Point Energy	-2073.03795321
CPCM Dielectric	-0.03922196	Eh
Nuclear Repulsion	3259.94621891	Eh
Dispersion correction	-0.020712287	Eh

Report data

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