flazasulfuron_CONF130_water

Title:	flazasulfuron_CONF130_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428944
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_water
S	-1.339993	0.960981	-0.408230
F	-3.650813	1.520013	2.269699
F	-3.999943	1.988111	0.196611
F	-5.498275	0.962502	1.334585
O	-1.134878	1.820280	0.741521
O	-1.882691	1.491203	-1.638612
O	-0.279673	-0.655741	-2.730561
O	6.287492	-1.052824	-1.093851
O	3.501701	0.936688	2.038877
N	0.138746	0.292271	-0.692910
N	-1.844072	-1.601837	-0.185364
N	1.811631	-0.756394	-1.904106
N	4.042239	-0.914207	-1.501367
N	2.630920	0.098342	0.096703
C	-2.363961	-0.435822	0.111922
C	-3.592857	-0.268685	0.749667
C	-4.283858	-1.427775	1.078080
C	-4.183263	1.058816	1.136180
C	-3.743530	-2.661273	0.763669
C	0.488878	-0.387219	-1.835372
C	-2.516808	-2.701495	0.129707
C	2.869235	-0.505196	-1.055259
C	5.078794	-0.680030	-0.708868
C	3.681481	0.327924	0.879550
C	4.964676	-0.047473	0.523354
C	6.448100	-1.685802	-2.361726
C	2.188370	1.354472	2.405808
H	0.875705	0.420676	0.018892
H	-5.240504	-1.380363	1.578232
H	-4.266454	-3.573471	1.009405
H	-2.054083	-3.643425	-0.132532
H	2.057272	-1.238982	-2.758461
H	5.818289	0.142061	1.157183
H	6.118747	-1.043883	-3.177862
H	7.513669	-1.871532	-2.462283
H	5.913447	-2.633763	-2.409128
H	1.505478	0.509175	2.491105
H	1.789871	2.087810	1.704666
H	2.291084	1.821837	3.380916

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	1.808349
S1	N10	1.647691
S1	O5	1.449964
S1	O6	1.445509
F2	C18	1.334568
F3	C18	1.334161
F4	C18	1.333378
O7	C20	1.210016
O8	C26	1.426171
O8	C23	1.322172
O9	C27	1.426191
O9	C24	1.321724
N10	C20	1.374598
N10	H28	1.032598
N11	C21	1.327061
N11	C15	1.310822
N12	C22	1.379191
N12	C20	1.375024
N12	H32	1.011510
N13	C23	1.325647
N13	C22	1.319940
N14	C24	1.330126
N14	C22	1.322145
C15	C16	1.394575
C16	C18	1.503406
C16	C17	1.388822
C17	C19	1.382869
C17	H29	1.080542
C19	C21	1.381439
C19	H30	1.079787
C21	H31	1.081719
C23	C25	1.389792
C24	C25	1.383614
C25	H33	1.079962
C26	H36	1.089372
C26	H34	1.089317
C26	H35	1.086299
C27	H38	1.090040
C27	H37	1.090020
C27	H39	1.086193

Solvation input


CPCM Dielectric	-0.05081557Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1850.43640759	Eh
Nuclear Repulsion	2855.60375509	Eh
Electronic Energy	-4706.04016268	Eh
One Electron Energy	-8223.19633077	Eh
Two Electron Energy	3517.15616809	Eh
Potential Energy	-3694.58337109	Eh
Kinetic Energy	1844.14696350	Eh
Virial Ratio	2.00341049
Dispersion correction	-0.019763918	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.52773	-32.16674	1.36098
y	-14.09197	10.78062	-3.31135
z	-2.77265	4.48094	1.70829
μ [Debye]			10.08282

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1850.43640759	Eh
Final Single Point Energy	-1850.45617151
CPCM Dielectric	-0.05081557	Eh
Nuclear Repulsion	2855.60375509	Eh
Dispersion correction	-0.019763918	Eh

Report data

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