prosulfuron_CONF536_octanol

Title:	prosulfuron_CONF536_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427045
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_CONF536_octanol
S	0.923274	0.931227	-1.474202
F	1.918160	-3.114596	-1.660102
F	3.815323	-3.901208	-1.025571
F	3.632874	-1.817484	-1.527592
O	0.897411	2.126821	-2.291052
O	0.870997	-0.364039	-2.123144
O	-0.025750	2.948271	0.478954
O	-6.178149	0.524305	1.980161
N	-0.410416	0.918114	-0.463821
N	-1.984265	1.921535	0.924687
N	-2.777851	-0.100494	0.092494
N	-4.085273	1.262607	1.490349
N	-4.947573	-0.771625	0.663817
C	2.620372	0.006329	0.529182
C	1.843750	-1.273605	0.731547
C	2.304089	1.032891	-0.366291
C	2.665627	-2.545113	0.512277
C	3.734151	0.212550	1.342180
C	3.065469	2.194815	-0.453927
C	3.002624	-2.835519	-0.923832
C	4.505454	1.358537	1.259373
C	4.174868	2.355079	0.353967
C	-0.747309	1.992783	0.309379
C	-2.973878	0.985428	0.823099
C	-3.800370	-0.957122	0.042847
C	-5.031399	0.353218	1.370932
C	-3.603789	-2.201298	-0.745019
C	-6.379973	1.704954	2.756240
H	1.513957	-1.290818	1.772260
H	0.934896	-1.323852	0.139886
H	3.598184	-2.507801	1.077924
H	2.105016	-3.397948	0.899706
H	4.002271	-0.545778	2.067723
H	2.796295	2.977305	-1.148009
H	5.363837	1.474304	1.907857
H	4.767155	3.256813	0.281776
H	-1.112749	0.171951	-0.583522
H	-2.204924	2.721792	1.504197
H	-3.004252	-2.906937	-0.165638
H	-4.553894	-2.675207	-0.977218
H	-3.060299	-1.997568	-1.666307
H	-7.392371	1.629839	3.143225
H	-6.292667	2.604028	2.146770
H	-5.678601	1.762032	3.588272

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	1.773260
S1	N9	1.673252
S1	O6	1.449680
S1	O5	1.448226
F2	C20	1.340164
F3	C20	1.344070
F4	C20	1.340946
O7	C23	1.209281
O8	C28	1.427222
O8	C26	1.309758
N9	C23	1.366107
N9	H37	1.031678
N10	C23	1.383380
N10	C24	1.365998
N10	H38	1.012390
N11	C25	1.334849
N11	C24	1.323419
N12	C24	1.325613
N12	C26	1.317727
N13	C26	1.331281
N13	C25	1.317607
C14	C15	1.510736
C14	C16	1.398476
C14	C18	1.394273
C15	C17	1.529802
C15	H29	1.091853
C15	H30	1.085635
C16	C19	1.391922
C17	C20	1.503433
C17	H32	1.091656
C17	H31	1.091335
C18	C21	1.383854
C18	H33	1.083219
C19	C22	1.381718
C19	H34	1.080044
C21	C22	1.386414
C21	H35	1.082014
C22	H36	1.081268
C25	C27	1.485716
C27	H39	1.092270
C27	H41	1.088880
C27	H40	1.086833
C28	H44	1.089705
C28	H43	1.089683
C28	H42	1.086439

Solvation input


CPCM Dielectric	-0.04536354Eh
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	-1853.88775279	Eh
Nuclear Repulsion	3011.66834662	Eh
Electronic Energy	-4865.55609941	Eh
One Electron Energy	-8536.10219909	Eh
Two Electron Energy	3670.54609968	Eh
Potential Energy	-3701.28853623	Eh
Kinetic Energy	1847.40078344	Eh
Virial Ratio	2.00351140
Dispersion correction	-0.023409352	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.38116	15.37953	-1.00162
y	7.63248	-7.95467	-0.32218
z	17.52455	-13.72849	3.79606
μ [Debye]			10.01260

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88775279	Eh
Final Single Point Energy	-1853.91116214
CPCM Dielectric	-0.04536354	Eh
Nuclear Repulsion	3011.66834662	Eh
Dispersion correction	-0.023409352	Eh

Report data

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