flazasulfuron_CONF140_octanol

Title:	flazasulfuron_CONF140_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428958
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H12F3N5O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
flazasulfuron_CONF140_octanol
S	-1.506433	1.220082	-0.657312
F	-3.257988	1.355254	2.495408
F	-4.156010	1.493123	0.540937
F	-5.002493	0.198139	2.025791
O	-1.339177	2.217028	0.380482
O	-2.404997	1.435485	-1.765478
O	-0.448656	-0.243202	-3.123482
O	5.691239	-1.776245	-0.716857
O	3.211460	1.275148	1.752084
N	0.019112	0.933149	-1.211482
N	-1.167079	-1.338415	-0.232621
N	1.600816	-0.439630	-2.210300
N	3.645851	-1.103263	-1.469825
N	2.391169	0.442421	-0.209152
C	-1.938864	-0.347516	0.144049
C	-2.980000	-0.481491	1.060456
C	-3.180495	-1.749744	1.590886
C	-3.850176	0.651398	1.529003
C	-2.370833	-2.798257	1.192273
C	0.315897	0.055931	-2.239783
C	-1.372053	-2.547228	0.270272
C	2.581841	-0.356123	-1.245867
C	4.604924	-1.044359	-0.556867
C	3.360271	0.493807	0.699559
C	4.524194	-0.246032	0.579104
C	5.789932	-2.622086	-1.859690
C	2.010186	2.030469	1.888384
H	0.775616	1.055927	-0.516095
H	-3.962451	-1.931049	2.315004
H	-2.514095	-3.791324	1.592620
H	-0.712534	-3.333728	-0.073085
H	1.822942	-1.049594	-2.986248
H	5.312604	-0.206591	1.316499
H	6.741331	-3.138262	-1.760337
H	4.985097	-3.356837	-1.889338
H	5.787616	-2.049368	-2.787260
H	1.137452	1.383736	1.988219
H	1.868719	2.721334	1.056659
H	2.125255	2.603205	2.804850

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	C15	1.812882
S1	N10	1.648248
S1	O5	1.448755
S1	O6	1.442861
F2	C18	1.334181
F3	C18	1.333533
F4	C18	1.334195
O7	C20	1.206211
O8	C26	1.425221
O8	C23	1.319596
O9	C27	1.425534
O9	C24	1.319260
N10	C20	1.383834
N10	H28	1.034860
N11	C21	1.325196
N11	C15	1.311264
N12	C22	1.378229
N12	C20	1.377486
N12	H32	1.011677
N13	C23	1.325437
N13	C22	1.319277
N14	C24	1.329494
N14	C22	1.322424
C15	C16	1.393454
C16	C18	1.503390
C16	C17	1.389252
C17	C19	1.383410
C17	H29	1.081052
C19	C21	1.382267
C19	H30	1.080270
C21	H31	1.082332
C23	C25	1.390782
C24	C25	1.384409
C25	H33	1.080230
C26	H35	1.090182
C26	H36	1.090136
C26	H34	1.086954
C27	H37	1.090823
C27	H38	1.090447
C27	H39	1.086820

Solvation input


CPCM Dielectric	-0.04276352Eh
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	-1850.43790379	Eh
Nuclear Repulsion	2908.02986272	Eh
Electronic Energy	-4758.46776651	Eh
One Electron Energy	-8327.37802920	Eh
Two Electron Energy	3568.91026269	Eh
Potential Energy	-3694.60202274	Eh
Kinetic Energy	1844.16411895	Eh
Virial Ratio	2.00340197
Dispersion correction	-0.020963066	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.66758	-31.26559	2.40199
y	-13.30599	9.84908	-3.45691
z	-3.38973	5.46244	2.07272
μ [Debye]			11.92640

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1850.43790379	Eh
Final Single Point Energy	-1850.45886685
CPCM Dielectric	-0.04276352	Eh
Nuclear Repulsion	2908.02986272	Eh
Dispersion correction	-0.020963066	Eh

Report data

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