flazasulfuron_CONF137_water

Title:	flazasulfuron_CONF137_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428939
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_CONF137_water
S	-1.464275	1.232473	-0.697292
F	-4.136603	1.591645	0.406104
F	-5.067144	0.340740	1.877506
F	-3.312357	1.462156	2.392347
O	-1.306069	2.245969	0.326633
O	-2.325592	1.458986	-1.834885
O	-0.388996	-0.270032	-3.122057
O	5.734670	-1.809994	-0.651267
O	3.180365	1.157842	1.840456
N	0.069973	0.910725	-1.210346
N	-1.193268	-1.325402	-0.220991
N	1.642944	-0.494124	-2.179160
N	3.686545	-1.152364	-1.426305
N	2.398362	0.358585	-0.153447
C	-1.955425	-0.311309	0.113656
C	-3.028395	-0.402759	0.996912
C	-3.276601	-1.655104	1.544653
C	-3.887318	0.756649	1.416429
C	-2.479217	-2.728715	1.192606
C	0.368774	0.020069	-2.225136
C	-1.445293	-2.518829	0.300318
C	2.613086	-0.418998	-1.200827
C	4.631175	-1.098896	-0.497077
C	3.352385	0.399322	0.771967
C	4.524071	-0.326054	0.653504
C	5.878913	-2.628792	-1.809831
C	1.966522	1.894357	1.976257
H	0.810320	1.004076	-0.491246
H	-4.085787	-1.803585	2.245352
H	-2.658634	-3.710367	1.604996
H	-0.795706	-3.327506	-0.006036
H	1.869084	-1.100411	-2.956771
H	5.301367	-0.294276	1.402502
H	5.894868	-2.034819	-2.722972
H	6.835014	-3.131136	-1.693989
H	5.088747	-3.375190	-1.877786
H	1.101298	1.233636	2.035615
H	1.835806	2.610026	1.164628
H	2.055509	2.437137	2.912912

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	1.811664
S1	N10	1.649443
S1	O5	1.449354
S1	O6	1.444747
F2	C18	1.334211
F3	C18	1.333252
F4	C18	1.334442
O7	C20	1.209480
O8	C26	1.426011
O8	C23	1.321793
O9	C27	1.426293
O9	C24	1.321595
N10	C20	1.382877
N10	H28	1.036307
N11	C21	1.326479
N11	C15	1.311967
N12	C22	1.379839
N12	C20	1.374779
N12	H32	1.011633
N13	C23	1.326141
N13	C22	1.319462
N14	C24	1.329741
N14	C22	1.322024
C15	C16	1.392756
C16	C18	1.502654
C16	C17	1.389242
C17	C19	1.382895
C17	H29	1.080652
C19	C21	1.381748
C19	H30	1.079767
C21	H31	1.081561
C23	C25	1.390177
C24	C25	1.383131
C25	H33	1.079906
C26	H34	1.089443
C26	H36	1.089078
C26	H35	1.086231
C27	H37	1.090270
C27	H38	1.089959
C27	H39	1.086210

Solvation input


CPCM Dielectric	-0.05275944Eh
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	-1850.43633955	Eh
Nuclear Repulsion	2906.37630888	Eh
Electronic Energy	-4756.81264843	Eh
One Electron Energy	-8324.18884908	Eh
Two Electron Energy	3567.37620064	Eh
Potential Energy	-3694.58780888	Eh
Kinetic Energy	1844.15146932	Eh
Virial Ratio	2.00340800
Dispersion correction	-0.020947188	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.63014	-31.23358	2.39656
y	-14.03098	10.34487	-3.68611
z	-2.43765	4.77747	2.33982
μ [Debye]			12.65950

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1850.43633955	Eh
Final Single Point Energy	-1850.45728674
CPCM Dielectric	-0.05275944	Eh
Nuclear Repulsion	2906.37630888	Eh
Dispersion correction	-0.020947188	Eh

Report data

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