prosulfuron_CONF413_octanol

Title:	prosulfuron_CONF413_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427115
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_CONF413_octanol
S	1.141352	1.791476	-1.387958
F	-0.151397	-2.519313	0.063316
F	0.378012	-3.073594	2.072873
F	1.601730	-3.713290	0.420982
O	0.922434	3.207789	-1.592595
O	1.130739	0.905813	-2.538812
O	0.242514	2.604553	1.319944
O	-3.261594	-1.472981	-1.935953
N	-0.064609	1.170005	-0.413031
N	-1.591335	1.285201	1.337780
N	-3.608060	0.258476	1.601603
N	-2.357069	-0.116150	-0.350669
N	-4.451053	-1.145876	-0.085806
C	3.097709	0.312717	-0.074566
C	2.367680	-0.990493	-0.273580
C	2.627616	1.577001	-0.446798
C	1.710033	-1.430274	1.037730
C	4.319750	0.269927	0.592298
C	3.336516	2.738560	-0.158482
C	0.889632	-2.682080	0.897867
C	5.038926	1.417925	0.880431
C	4.545408	2.658460	0.508230
C	-0.422614	1.758315	0.770950
C	-2.546802	0.443010	0.837647
C	-4.536246	-0.549671	1.094020
C	-3.343547	-0.893311	-0.765394
C	-5.740259	-0.808058	1.926230
C	-2.112520	-1.241189	-2.751715
H	1.638218	-0.933027	-1.076779
H	3.097151	-1.740407	-0.584047
H	2.471927	-1.610860	1.798751
H	1.061047	-0.645844	1.430523
H	4.717447	-0.693198	0.889264
H	2.953101	3.705471	-0.450261
H	5.986641	1.341328	1.396699
H	5.095558	3.562031	0.731993
H	-0.733299	0.515883	-0.842260
H	-1.809963	1.691513	2.239283
H	-6.534978	-1.263311	1.341092
H	-5.482367	-1.487654	2.741447
H	-6.101114	0.113984	2.379872
H	-2.294450	-1.785091	-3.674129
H	-1.208107	-1.631682	-2.286284
H	-1.988908	-0.183074	-2.982492

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	1.772220
S1	N9	1.670644
S1	O6	1.452232
S1	O5	1.447668
F2	C20	1.344139
F3	C20	1.340029
F4	C20	1.340857
O7	C23	1.208267
O8	C28	1.428134
O8	C26	1.308794
N9	C23	1.369703
N9	H37	1.029203
N10	C23	1.382404
N10	C24	1.368333
N10	H38	1.012717
N11	C25	1.331267
N11	C24	1.320587
N12	C24	1.326934
N12	C26	1.322541
N13	C25	1.324654
N13	C26	1.323706
C14	C15	1.506952
C14	C16	1.399271
C14	C18	1.392811
C15	C17	1.531483
C15	H30	1.091278
C15	H29	1.086529
C16	C19	1.391001
C17	C20	1.503209
C17	H31	1.091901
C17	H32	1.091238
C18	C21	1.384967
C18	H33	1.083495
C19	C22	1.382874
C19	H34	1.080305
C21	C22	1.386009
C21	H35	1.081926
C22	H36	1.081284
C25	C27	1.486265
C27	H40	1.092217
C27	H41	1.089114
C27	H39	1.086839
C28	H44	1.090021
C28	H43	1.089529
C28	H42	1.086175

Solvation input


CPCM Dielectric	-0.03850489Eh
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	-1853.88807808	Eh
Nuclear Repulsion	3115.01750135	Eh
Electronic Energy	-4968.90557943	Eh
One Electron Energy	-8741.40228002	Eh
Two Electron Energy	3772.49670059	Eh
Potential Energy	-3701.28520165	Eh
Kinetic Energy	1847.39712357	Eh
Virial Ratio	2.00351357
Dispersion correction	-0.026324852	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.95052	1.76906	0.81854
y	7.24217	-8.15002	-0.90785
z	0.20001	1.26462	1.46463
μ [Debye]			4.84900

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88807808	Eh
Final Single Point Energy	-1853.91440293
CPCM Dielectric	-0.03850489	Eh
Nuclear Repulsion	3115.01750135	Eh
Dispersion correction	-0.026324852	Eh

Report data

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