prosulfuron_CONF479_octanol

Title:	prosulfuron_CONF479_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427069
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_CONF479_octanol
S	0.638547	-0.165878	1.024921
F	4.643268	-4.064504	-0.189280
F	4.490468	-3.196789	-2.153167
F	2.714941	-3.810788	-1.109307
O	0.828047	-1.542774	0.623940
O	0.410808	0.133901	2.427266
O	-0.129977	0.069336	-1.860116
O	-4.416569	1.269801	2.573462
N	-0.732417	0.453815	0.294639
N	-2.275334	0.627501	-1.436794
N	-4.530384	0.955750	-1.366913
N	-3.288340	0.959209	0.625966
N	-5.614494	1.266762	0.697638
C	2.907144	0.464098	-0.512054
C	3.001879	-0.884824	-1.175389
C	1.951883	0.867862	0.427603
C	3.808558	-1.863874	-0.319404
C	3.888452	1.401379	-0.838882
C	1.971505	2.141506	0.995181
C	3.911505	-3.228120	-0.941111
C	3.919875	2.666915	-0.281968
C	2.953292	3.044409	0.638349
C	-0.977234	0.355181	-1.044886
C	-3.398833	0.855740	-0.691783
C	-5.614986	1.157749	-0.623162
C	-4.425627	1.160960	1.268761
C	-6.921145	1.231767	-1.328708
C	-3.173005	1.163698	3.268484
H	2.019089	-1.284197	-1.403733
H	3.509171	-0.738188	-2.129814
H	4.821735	-1.485342	-0.166392
H	3.359053	-1.979246	0.667463
H	4.646147	1.122676	-1.560684
H	1.221132	2.438368	1.715374
H	4.699572	3.359816	-0.568975
H	2.964046	4.031255	1.079857
H	-1.524383	0.686568	0.908998
H	-2.427907	0.573754	-2.436391
H	-7.677288	1.710027	-0.711422
H	-6.825902	1.762984	-2.274013
H	-7.263673	0.220379	-1.559509
H	-2.714947	0.185506	3.121830
H	-3.414596	1.285393	4.320485
H	-2.479878	1.950280	2.970052

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	1.774897
S1	N9	1.672386
S1	O6	1.452000
S1	O5	1.446561
F2	C20	1.341740
F3	C20	1.343599
F4	C20	1.341476
O7	C23	1.210021
O8	C28	1.428553
O8	C26	1.309264
N9	C23	1.365281
N9	H37	1.028990
N10	C23	1.383045
N10	C24	1.367254
N10	H38	1.012601
N11	C25	1.330538
N11	C24	1.321442
N12	C24	1.326415
N12	C26	1.321859
N13	C25	1.325291
N13	C26	1.323171
C14	C15	1.506180
C14	C16	1.399466
C14	C18	1.395807
C15	C17	1.530353
C15	H30	1.090768
C15	H29	1.085134
C16	C19	1.394525
C17	C20	1.502759
C17	H31	1.092349
C17	H32	1.090537
C18	C21	1.383012
C18	H33	1.082947
C19	C22	1.380749
C19	H34	1.081603
C21	C22	1.387000
C21	H35	1.081856
C22	H36	1.081161
C25	C27	1.486380
C27	H41	1.092474
C27	H40	1.088515
C27	H39	1.086981
C28	H44	1.090045
C28	H42	1.090039
C28	H43	1.086224

Solvation input


CPCM Dielectric	-0.03814185Eh
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	-1853.88833246	Eh
Nuclear Repulsion	2963.49650952	Eh
Electronic Energy	-4817.38484198	Eh
One Electron Energy	-8439.17160505	Eh
Two Electron Energy	3621.78676307	Eh
Potential Energy	-3701.28765778	Eh
Kinetic Energy	1847.39932532	Eh
Virial Ratio	2.00351251
Dispersion correction	-0.023590403	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.81290	17.35042	-0.46249
y	23.75639	-20.68999	3.06640
z	5.09881	-5.18389	-0.08508
μ [Debye]			7.88529

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88833246	Eh
Final Single Point Energy	-1853.91192286
CPCM Dielectric	-0.03814185	Eh
Nuclear Repulsion	2963.49650952	Eh
Dispersion correction	-0.023590403	Eh

Report data

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