flazasulfuron_CONF130_octanol

Title:	flazasulfuron_CONF130_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428966
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_CONF130_octanol
S	-1.321659	0.946350	-0.388089
F	-3.639930	1.488309	2.308213
F	-3.959064	2.013245	0.243473
F	-5.487763	0.988645	1.340393
O	-1.099068	1.785875	0.772549
O	-1.860469	1.492867	-1.611104
O	-0.283696	-0.707355	-2.709263
O	6.295450	-1.033738	-1.096565
O	3.498441	0.965541	2.021185
N	0.142124	0.249499	-0.677443
N	-1.855477	-1.609382	-0.177259
N	1.819458	-0.773734	-1.901601
N	4.052846	-0.912590	-1.499161
N	2.638054	0.102914	0.089618
C	-2.364740	-0.439611	0.120387
C	-3.597742	-0.264245	0.749109
C	-4.305450	-1.418732	1.057201
C	-4.168581	1.066173	1.157650
C	-3.776353	-2.655968	0.736545
C	0.487603	-0.426190	-1.824434
C	-2.540096	-2.704734	0.120615
C	2.875866	-0.510629	-1.057605
C	5.088839	-0.663814	-0.711092
C	3.686024	0.348598	0.870149
C	4.972391	-0.020239	0.516235
C	6.450324	-1.677497	-2.358314
C	2.178945	1.363204	2.385325
H	0.889577	0.395806	0.019870
H	-5.267242	-1.365841	1.547445
H	-4.314498	-3.564027	0.966200
H	-2.082377	-3.649531	-0.143077
H	2.067326	-1.261966	-2.752311
H	5.825469	0.180782	1.147635
H	6.117999	-1.042456	-3.179598
H	7.515762	-1.866073	-2.461162
H	5.912963	-2.625172	-2.397159
H	1.508093	0.507648	2.471192
H	1.769090	2.090140	1.683354
H	2.272180	1.833170	3.360776

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	1.807610
S1	N10	1.646811
S1	O5	1.449631
S1	O6	1.443871
F2	C18	1.334716
F3	C18	1.332877
F4	C18	1.334034
O7	C20	1.207012
O8	C26	1.424929
O8	C23	1.319600
O9	C27	1.425413
O9	C24	1.319352
N10	C20	1.375318
N10	H28	1.032636
N11	C21	1.325605
N11	C15	1.310079
N12	C20	1.378615
N12	C22	1.377516
N12	H32	1.011690
N13	C23	1.325226
N13	C22	1.319783
N14	C24	1.329598
N14	C22	1.322539
C15	C16	1.395112
C16	C18	1.504252
C16	C17	1.388745
C17	C19	1.383299
C17	H29	1.080824
C19	C21	1.382056
C19	H30	1.080237
C21	H31	1.082442
C23	C25	1.390712
C24	C25	1.384209
C25	H33	1.080193
C26	H36	1.090116
C26	H34	1.090057
C26	H35	1.086875
C27	H37	1.090592
C27	H38	1.090495
C27	H39	1.086768

Solvation input


CPCM Dielectric	-0.04099056Eh
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	-1850.43841572	Eh
Nuclear Repulsion	2857.00766032	Eh
Electronic Energy	-4707.44607604	Eh
One Electron Energy	-8225.88236336	Eh
Two Electron Energy	3518.43628732	Eh
Potential Energy	-3694.60584004	Eh
Kinetic Energy	1844.16742432	Eh
Virial Ratio	2.00340045
Dispersion correction	-0.019839609	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.32137	-32.04077	1.28060
y	-14.05898	10.93920	-3.11977
z	-3.04459	4.54923	1.50464
μ [Debye]			9.38639

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1850.43841572	Eh
Final Single Point Energy	-1850.45825533
CPCM Dielectric	-0.04099056	Eh
Nuclear Repulsion	2857.00766032	Eh
Dispersion correction	-0.019839609	Eh

Report data

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