tritosulfuron_CONF19_octanol

Title:	tritosulfuron_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426953
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_CONF19_octanol
S	2.500644	0.161916	1.661008
F	2.279750	1.081486	-2.844902
F	0.953489	-0.112125	-1.659502
F	1.776867	1.714340	-0.866931
F	-6.051164	0.493269	-0.853450
F	-5.054592	-1.120593	-1.872380
F	-5.741958	-1.391888	0.147695
O	2.571266	1.604918	1.744051
O	2.857919	-0.629445	2.817940
O	1.188378	-2.404592	1.043131
O	-2.294387	2.822352	0.714770
N	0.923803	-0.159792	1.244102
N	-0.846544	-1.534442	0.607532
N	-2.975523	-1.006392	-0.008420
N	-1.508590	0.690227	0.679610
N	-3.700838	1.236875	0.038952
C	3.460148	-0.446954	0.276404
C	3.232923	-0.149330	-1.077934
C	4.535927	-1.241549	0.644030
C	4.096747	-0.687012	-2.022157
C	2.062224	0.641845	-1.605086
C	5.396423	-1.752529	-0.315342
C	5.173030	-1.478634	-1.648918
C	0.482035	-1.426812	0.981778
C	-1.796897	-0.578201	0.426590
C	-3.857888	-0.044550	-0.178209
C	-2.484854	1.557045	0.479458
C	-5.203341	-0.512281	-0.696224
C	-1.017164	3.259759	1.193578
H	4.713132	-1.477972	1.683058
H	3.940757	-0.496282	-3.074052
H	0.267142	0.626910	1.173101
H	6.229272	-2.370262	-0.008678
H	5.827692	-1.879378	-2.410693
H	-1.140612	-2.481882	0.397339
H	-0.768640	2.790799	2.145305
H	-1.112674	4.332369	1.334619
H	-0.234367	3.060556	0.463381

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	1.791228
S1	N12	1.662448
S1	O8	1.447114
S1	O9	1.446509
F2	C21	1.333321
F3	C21	1.341911
F4	C21	1.332872
F5	C28	1.324634
F6	C28	1.332484
F7	C28	1.332673
O10	C24	1.207782
O11	C29	1.432439
O11	C27	1.301019
N12	C24	1.367228
N12	H32	1.027202
N13	C24	1.384473
N13	C25	1.360260
N13	H35	1.014051
N14	C25	1.327306
N14	C26	1.316258
N15	C25	1.325160
N15	C27	1.320805
N16	C27	1.332356
N16	C26	1.309150
C17	C18	1.405149
C17	C19	1.387022
C18	C21	1.508106
C18	C20	1.388111
C19	C22	1.386344
C19	H30	1.080221
C20	C23	1.387212
C20	H31	1.080367
C22	C23	1.379619
C22	H33	1.081330
C23	H34	1.081425
C26	C28	1.515703
C29	H36	1.089712
C29	H38	1.088871
C29	H37	1.086051

Solvation input


CPCM Dielectric	-0.03942040Eh
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	-2073.01435378	Eh
Nuclear Repulsion	3315.17528849	Eh
Electronic Energy	-5388.18964227	Eh
One Electron Energy	-9450.53556697	Eh
Two Electron Energy	4062.34592470	Eh
Potential Energy	-4139.19869851	Eh
Kinetic Energy	2066.18434473	Eh
Virial Ratio	2.00330561
Dispersion correction	-0.021806873	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.55512	-25.88262	1.67250
y	1.39020	-1.41904	-0.02884
z	9.03361	-10.29587	-1.26226
μ [Debye]			5.32650

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2073.01435378	Eh
Final Single Point Energy	-2073.03616065
CPCM Dielectric	-0.0394204	Eh
Nuclear Repulsion	3315.17528849	Eh
Dispersion correction	-0.021806873	Eh

Report data

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