prosulfuron_CONF422_octanol

Title:	prosulfuron_CONF422_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427106
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H16F3N5O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
prosulfuron_CONF422_octanol
S	1.135612	2.463896	-0.731154
F	1.765662	-2.890007	-0.819867
F	-0.372539	-2.642426	-0.882335
F	0.822365	-1.375528	0.380814
O	1.259556	3.792304	-0.173966
O	0.887126	2.311182	-2.151758
O	0.420648	2.035644	2.143672
O	-4.658354	-2.402308	1.553067
N	-0.170683	1.690378	-0.025293
N	-1.347689	0.704787	1.721720
N	-2.197316	0.025528	-0.334772
N	-3.015422	-0.838970	1.691217
N	-3.904985	-1.576334	-0.364644
C	2.900998	0.290338	-0.829600
C	2.293522	-0.322592	-2.070555
C	2.531046	1.495853	-0.212188
C	0.922825	-0.993138	-1.955953
C	3.985687	-0.381056	-0.268179
C	3.231914	2.006566	0.876850
C	0.789444	-1.970969	-0.823852
C	4.677643	0.107225	0.828250
C	4.307821	1.312093	1.399580
C	-0.306458	1.525010	1.323979
C	-2.213011	-0.054840	0.988207
C	-3.067985	-0.758471	-0.971816
C	-3.831116	-1.576820	0.963024
C	-3.068227	-0.725283	-2.457892
C	-4.641425	-2.496935	2.977348
H	2.220118	0.420704	-2.861763
H	3.002185	-1.065453	-2.435864
H	0.117870	-0.265746	-1.875144
H	0.742075	-1.534089	-2.886696
H	4.308493	-1.311067	-0.718401
H	2.945574	2.947321	1.322314
H	5.513835	-0.452841	1.225486
H	4.847626	1.715104	2.245302
H	-0.864021	1.232406	-0.633545
H	-1.429491	0.601689	2.725588
H	-2.505793	-1.578609	-2.843302
H	-4.081928	-0.808015	-2.845522
H	-2.607713	0.183835	-2.837141
H	-5.398475	-3.234065	3.229804
H	-4.893198	-1.545585	3.444950
H	-3.672145	-2.835105	3.342946

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	C16	1.775857
S1	N9	1.674209
S1	O6	1.450235
S1	O5	1.445852
F2	C20	1.340764
F3	C20	1.343309
F4	C20	1.344193
O7	C23	1.208854
O8	C28	1.427521
O8	C26	1.309162
N9	C23	1.366132
N9	H37	1.029770
N10	C23	1.383881
N10	C24	1.365231
N10	H38	1.012458
N11	C25	1.333621
N11	C24	1.325511
N12	C24	1.323989
N12	C26	1.319107
N13	C26	1.329721
N13	C25	1.318380
C14	C15	1.511516
C14	C16	1.404040
C14	C18	1.393741
C15	C17	1.530221
C15	H30	1.089723
C15	H29	1.088066
C16	C19	1.392138
C17	C20	1.501864
C17	H32	1.091596
C17	H31	1.087925
C18	C21	1.385416
C18	H33	1.082508
C19	C22	1.383154
C19	H34	1.079560
C21	C22	1.383797
C21	H35	1.081983
C22	H36	1.081228
C25	C27	1.486447
C27	H39	1.092263
C27	H40	1.088435
C27	H41	1.087381
C28	H44	1.089736
C28	H43	1.089545
C28	H42	1.086379

Solvation input


CPCM Dielectric	-0.03831484Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
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	-1853.88384200	Eh
Nuclear Repulsion	3185.27403870	Eh
Electronic Energy	-5039.15788070	Eh
One Electron Energy	-8882.76225825	Eh
Two Electron Energy	3843.60437755	Eh
Potential Energy	-3701.28372935	Eh
Kinetic Energy	1847.39988735	Eh
Virial Ratio	2.00350977
Dispersion correction	-0.028223232	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.72020	3.53102	-0.18919
y	-0.69338	-1.65448	-2.34785
z	-1.14277	1.38624	0.24346
μ [Debye]			6.01901

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.883842	Eh
Final Single Point Energy	-1853.91206523
CPCM Dielectric	-0.03831484	Eh
Nuclear Repulsion	3185.2740387	Eh
Dispersion correction	-0.028223232	Eh

Report data

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