tritosulfuron_CONF7_octanol

Title:	tritosulfuron_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426944
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_CONF7_octanol
S	2.294210	0.778523	-1.459519
F	3.017524	0.128010	3.030028
F	3.456643	1.768729	1.728150
F	1.589569	0.700841	1.547690
F	-5.645579	-2.000431	-0.306885
F	-5.529040	-1.241549	1.706103
F	-6.381419	-0.029966	0.147484
O	2.569043	0.646880	-2.872846
O	2.337883	2.087659	-0.843085
O	0.966247	-1.807281	-2.118670
O	-2.445326	2.587036	0.831269
N	0.744820	0.238662	-1.156008
N	-1.030882	-1.270907	-1.220109
N	-3.169390	-1.089733	-0.446946
N	-1.674544	0.703847	-0.184658
N	-3.879084	0.902658	0.595421
C	3.360662	-0.365983	-0.593191
C	3.548331	-0.395556	0.798958
C	4.045177	-1.253719	-1.409565
C	4.421368	-1.337803	1.323037
C	2.899239	0.557088	1.771414
C	4.917296	-2.183575	-0.864046
C	5.100114	-2.228072	0.502666
C	0.289263	-0.988691	-1.542299
C	-1.976019	-0.517312	-0.597085
C	-4.049887	-0.321380	0.153202
C	-2.651885	1.375743	0.401109
C	-5.423682	-0.911526	0.416585
C	-1.146663	3.171772	0.678995
H	3.909684	-1.231120	-2.480221
H	4.591260	-1.391795	2.388313
H	0.107269	0.872003	-0.659385
H	5.442926	-2.867850	-1.515848
H	5.772239	-2.950884	0.944865
H	-1.336512	-2.192750	-1.512558
H	-1.229786	4.171453	1.095259
H	-0.861513	3.239224	-0.370555
H	-0.395584	2.611692	1.234200

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	1.788222
S1	N12	1.668586
S1	O9	1.447665
S1	O8	1.445806
F2	C21	1.334994
F3	C21	1.334408
F4	C21	1.336395
F5	C28	1.326032
F6	C28	1.335242
F7	C28	1.329219
O10	C24	1.208553
O11	C29	1.432351
O11	C27	1.301897
N12	C24	1.364972
N12	H32	1.026755
N13	C24	1.387889
N13	C25	1.359907
N13	H35	1.014264
N14	C25	1.332044
N14	C26	1.313704
N15	C25	1.323712
N15	C27	1.322786
N16	C27	1.329505
N16	C26	1.312631
C17	C18	1.405053
C17	C19	1.386760
C18	C21	1.508152
C18	C20	1.387329
C19	C22	1.386656
C19	H30	1.079432
C20	C23	1.387906
C20	H31	1.080089
C22	C23	1.379603
C22	H33	1.081372
C23	H34	1.081549
C26	C28	1.518208
C29	H37	1.089686
C29	H38	1.089065
C29	H36	1.086070

Solvation input


CPCM Dielectric	-0.03923934Eh
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	-2073.01693170	Eh
Nuclear Repulsion	3256.75375124	Eh
Electronic Energy	-5329.77068294	Eh
One Electron Energy	-9333.66520649	Eh
Two Electron Energy	4003.89452355	Eh
Potential Energy	-4139.16565286	Eh
Kinetic Energy	2066.14872117	Eh
Virial Ratio	2.00332416
Dispersion correction	-0.020721441	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.75268	-22.20690	1.54578
y	0.91800	-2.08743	-1.16943
z	-8.14353	9.12218	0.97865
μ [Debye]			5.51913

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2073.0169317	Eh
Final Single Point Energy	-2073.03765314
CPCM Dielectric	-0.03923934	Eh
Nuclear Repulsion	3256.75375124	Eh
Dispersion correction	-0.020721441	Eh

Report data

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