prosulfuron_CONF501_octanol

Title:	prosulfuron_CONF501_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427058
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_CONF501_octanol
S	1.213293	1.766931	1.795322
F	1.029112	-4.039130	-1.684049
F	-0.420909	-2.548327	-1.133095
F	0.740193	-3.533354	0.386968
O	1.220432	0.628822	2.695232
O	1.318436	3.099751	2.343186
O	-0.001448	3.393255	-0.393273
O	-2.682987	-2.059414	1.212070
N	-0.240709	1.607116	0.989863
N	-1.750009	2.000529	-0.730040
N	-3.416903	0.677617	-1.546545
N	-2.180240	-0.028257	0.321504
N	-3.857657	-1.412540	-0.562073
C	2.578920	0.370537	-0.195493
C	1.640710	-0.797707	-0.015900
C	2.445718	1.566086	0.532779
C	1.867881	-1.955078	-0.979862
C	3.620853	0.322110	-1.115395
C	3.297112	2.645990	0.342547
C	0.808935	-3.015780	-0.850095
C	4.485186	1.391670	-1.304962
C	4.325928	2.558227	-0.579855
C	-0.611926	2.407086	-0.054743
C	-2.469708	0.840837	-0.638212
C	-4.085010	-0.469084	-1.465969
C	-2.901979	-1.138316	0.308787
C	-5.139672	-0.727483	-2.480359
C	-1.726711	-1.815242	2.242550
H	1.719953	-1.159235	1.010276
H	0.618478	-0.439501	-0.144280
H	1.855358	-1.612036	-2.016421
H	2.836246	-2.427014	-0.802188
H	3.776312	-0.568465	-1.707739
H	3.164955	3.556358	0.909091
H	5.283784	1.305434	-2.029834
H	4.991378	3.397553	-0.726936
H	-0.821774	0.784350	1.195101
H	-2.025390	2.611498	-1.489093
H	-5.530525	0.200832	-2.889926
H	-4.713670	-1.303199	-3.305523
H	-5.951204	-1.316676	-2.058430
H	-2.015494	-0.962860	2.857250
H	-0.725593	-1.657146	1.844980
H	-1.720919	-2.711492	2.856036

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	1.775732
S1	N9	1.669858
S1	O5	1.450924
S1	O6	1.444860
F2	C20	1.338358
F3	C20	1.345778
F4	C20	1.342733
O7	C23	1.208228
O8	C28	1.426875
O8	C26	1.308549
N9	C23	1.367098
N9	H37	1.027961
N10	C23	1.384394
N10	C24	1.367949
N10	H38	1.012561
N11	C25	1.329580
N11	C24	1.322455
N12	C24	1.326714
N12	C26	1.324122
N13	C25	1.326208
N13	C26	1.321710
C14	C15	1.509068
C14	C16	1.406222
C14	C18	1.390751
C15	C17	1.523265
C15	H29	1.090880
C15	H30	1.090757
C16	C19	1.388255
C17	C20	1.504425
C17	H31	1.091920
C17	H32	1.091798
C18	C21	1.388152
C18	H33	1.080816
C19	C22	1.384554
C19	H34	1.080374
C21	C22	1.382750
C21	H35	1.081959
C22	H36	1.081168
C25	C27	1.485957
C27	H40	1.092622
C27	H41	1.088006
C27	H39	1.087327
C28	H42	1.089865
C28	H43	1.088712
C28	H44	1.086123

Solvation input


CPCM Dielectric	-0.04118022Eh
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	-1853.88707396	Eh
Nuclear Repulsion	3131.35576914	Eh
Electronic Energy	-4985.24284310	Eh
One Electron Energy	-8773.80456297	Eh
Two Electron Energy	3788.56171987	Eh
Potential Energy	-3701.27971626	Eh
Kinetic Energy	1847.39264230	Eh
Virial Ratio	2.00351546
Dispersion correction	-0.026917308	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.66360	1.17578	0.51218
y	6.99014	-7.91647	-0.92633
z	-3.87776	1.80400	-2.07377
μ [Debye]			5.91803

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88707396	Eh
Final Single Point Energy	-1853.91399127
CPCM Dielectric	-0.04118022	Eh
Nuclear Repulsion	3131.35576914	Eh
Dispersion correction	-0.026917308	Eh

Report data

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