prosulfuron_CONF450_octanol

Title:	prosulfuron_CONF450_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427085
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_CONF450_octanol
S	0.777119	0.805025	1.475168
F	4.342210	-2.202037	-0.086153
F	3.516557	-3.204326	-1.801468
F	3.571966	-4.198421	0.106944
O	0.639718	-0.559013	1.953056
O	0.872910	1.879839	2.440220
O	-0.126430	3.118850	-0.169729
O	-4.145079	-1.596352	0.906619
N	-0.594060	1.013147	0.541753
N	-2.191368	2.293646	-0.562190
N	-4.403252	1.895067	-0.932594
N	-3.101122	0.290951	0.186495
N	-5.391955	-0.092621	-0.157058
C	2.350957	0.012963	-0.682956
C	1.542985	-1.238699	-0.916028
C	2.118182	0.956492	0.326213
C	1.986121	-2.481683	-0.137081
C	3.413364	0.274471	-1.545354
C	2.916880	2.085483	0.476631
C	3.349301	-3.012494	-0.481981
C	4.219635	1.391313	-1.403425
C	3.977907	2.297944	-0.384153
C	-0.906202	2.202511	-0.058198
C	-3.261559	1.454634	-0.427589
C	-5.441395	1.082298	-0.772557
C	-4.201065	-0.437224	0.299232
C	-6.753255	1.507257	-1.328055
C	-2.899290	-2.041642	1.442762
H	0.490914	-1.078982	-0.684969
H	1.562161	-1.457341	-1.984469
H	1.959322	-2.298920	0.936297
H	1.267048	-3.277616	-0.340987
H	3.609606	-0.414609	-2.356948
H	2.714295	2.804650	1.256467
H	5.035681	1.553702	-2.095087
H	4.599946	3.174070	-0.263171
H	-1.345678	0.317813	0.641716
H	-2.390961	3.167380	-1.033277
H	-6.987730	0.910895	-2.212255
H	-7.550218	1.333945	-0.606051
H	-6.742962	2.555599	-1.614545
H	-3.106804	-3.002289	1.905528
H	-2.521075	-1.357368	2.202553
H	-2.154028	-2.181470	0.659177

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	1.772425
S1	N9	1.671739
S1	O5	1.451846
S1	O6	1.447662
F2	C20	1.341413
F3	C20	1.343808
F4	C20	1.342697
O7	C23	1.208371
O8	C28	1.427488
O8	C26	1.309821
N9	C23	1.368196
N9	H37	1.028791
N10	C23	1.383461
N10	C24	1.366516
N10	H38	1.012507
N11	C25	1.328136
N11	C24	1.323810
N12	C24	1.325518
N12	C26	1.323942
N13	C25	1.327297
N13	C26	1.321049
C14	C15	1.507912
C14	C16	1.401019
C14	C18	1.393135
C15	C17	1.532363
C15	H30	1.090751
C15	H29	1.088922
C16	C19	1.391102
C17	C20	1.502989
C17	H32	1.091858
C17	H31	1.089156
C18	C21	1.384757
C18	H33	1.082602
C19	C22	1.382703
C19	H34	1.079994
C21	C22	1.385398
C21	H35	1.081988
C22	H36	1.081280
C25	C27	1.486656
C27	H39	1.091987
C27	H40	1.089255
C27	H41	1.086832
C28	H44	1.090400
C28	H43	1.090211
C28	H42	1.086304

Solvation input


CPCM Dielectric	-0.03901070Eh
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	-1853.88757339	Eh
Nuclear Repulsion	3011.56419144	Eh
Electronic Energy	-4865.45176483	Eh
One Electron Energy	-8534.50870120	Eh
Two Electron Energy	3669.05693637	Eh
Potential Energy	-3701.28168551	Eh
Kinetic Energy	1847.39411211	Eh
Virial Ratio	2.00351493
Dispersion correction	-0.024665180	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.45763	20.14770	-1.30993
y	9.24311	-9.55965	-0.31654
z	-3.85362	1.90468	-1.94893
μ [Debye]			6.02275

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88757339	Eh
Final Single Point Energy	-1853.91223857
CPCM Dielectric	-0.0390107	Eh
Nuclear Repulsion	3011.56419144	Eh
Dispersion correction	-0.024665180	Eh

Report data

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