flazasulfuron_CONF122_water

Title:	flazasulfuron_CONF122_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428950
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_CONF122_water
S	-1.806239	1.379527	0.986116
F	-1.091967	0.696833	-1.906248
F	-0.546582	-1.296331	-1.292824
F	-1.850713	-0.998188	-2.968016
O	-2.170295	1.596794	2.366436
O	-1.726828	2.514924	0.089890
O	-0.921032	-1.143519	2.156968
O	5.563645	-1.485840	0.153496
O	3.185267	2.296119	-1.104944
N	-0.323410	0.647023	0.900147
N	-4.013722	0.052373	1.074196
N	1.207788	-1.020406	1.413806
N	3.376287	-1.262980	0.778911
N	2.172329	0.659861	0.129631
C	-2.943423	0.135721	0.321449
C	-2.751837	-0.610012	-0.842548
C	-3.749163	-1.526532	-1.157173
C	-1.554628	-0.542809	-1.751644
C	-4.867722	-1.635495	-0.352794
C	-0.069054	-0.540663	1.535700
C	-4.967539	-0.808636	0.749077
C	2.295379	-0.508237	0.735895
C	4.444022	-0.783524	0.155520
C	3.252352	1.128627	-0.489191
C	4.451036	0.438103	-0.507243
C	5.588919	-2.753668	0.806136
C	1.949234	3.007466	-1.106536
H	0.454180	1.098250	0.392768
H	-3.662580	-2.160623	-2.027685
H	-5.648405	-2.344803	-0.583458
H	-5.832660	-0.840682	1.397316
H	1.363714	-1.910619	1.868431
H	5.329042	0.819808	-1.006928
H	6.597490	-3.132763	0.668159
H	5.383236	-2.663260	1.872025
H	4.880584	-3.450291	0.359196
H	1.168015	2.450859	-1.624709
H	2.140400	3.928296	-1.649690
H	1.624373	3.256204	-0.096117

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	1.811635
S1	N10	1.656120
S1	O6	1.448673
S1	O5	1.443962
F2	C18	1.332167
F3	C18	1.339578
F4	C18	1.332140
O7	C20	1.214609
O8	C26	1.426172
O8	C23	1.321668
O9	C27	1.426112
O9	C24	1.321624
N10	C20	1.370847
N10	H28	1.032320
N11	C21	1.325445
N11	C15	1.311150
N12	C22	1.380121
N12	C20	1.369429
N12	H32	1.011670
N13	C23	1.326104
N13	C22	1.319034
N14	C24	1.330087
N14	C22	1.321798
C15	C16	1.395604
C16	C18	1.504753
C16	C17	1.390560
C17	C19	1.382054
C17	H29	1.080444
C19	C21	1.381224
C19	H30	1.079717
C21	H31	1.081515
C23	C25	1.389848
C24	C25	1.383471
C25	H33	1.079944
C26	H36	1.089393
C26	H35	1.089311
C26	H34	1.086262
C27	H37	1.090237
C27	H39	1.090116
C27	H38	1.086043

Solvation input


CPCM Dielectric	-0.05090496Eh
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	-1850.43687737	Eh
Nuclear Repulsion	2968.06126768	Eh
Electronic Energy	-4818.49814505	Eh
One Electron Energy	-8447.72125304	Eh
Two Electron Energy	3629.22310799	Eh
Potential Energy	-3694.59015698	Eh
Kinetic Energy	1844.15327961	Eh
Virial Ratio	2.00340731
Dispersion correction	-0.021937212	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.31305	-15.39636	0.91669
y	-3.07567	0.52398	-2.55169
z	5.15082	-7.22090	-2.07007
μ [Debye]			8.67071

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1850.43687737	Eh
Final Single Point Energy	-1850.45881458
CPCM Dielectric	-0.05090496	Eh
Nuclear Repulsion	2968.06126768	Eh
Dispersion correction	-0.021937212	Eh

Report data

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