flazasulfuron_CONF133_water

Title:	flazasulfuron_CONF133_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428941
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_CONF133_water
S	-1.142445	-0.027251	1.362086
F	-5.537483	0.891123	0.952679
F	-3.838250	0.623556	2.229961
F	-3.890259	2.262088	0.834884
O	-1.500301	-0.930610	2.431894
O	-1.082626	1.403208	1.590873
O	0.145105	-2.697848	0.830050
O	6.024123	-0.767770	-1.949919
O	3.267670	2.622226	-0.385438
N	0.345235	-0.420745	0.777765
N	-1.691741	-1.011244	-1.005928
N	2.001321	-1.800345	-0.073793
N	4.003122	-1.289962	-1.019528
N	2.599049	0.440044	-0.242276
C	-2.250451	-0.325626	-0.038038
C	-3.571842	0.119907	-0.062083
C	-4.319258	-0.213064	-1.184738
C	-4.207509	0.975198	0.998014
C	-3.739823	-0.949278	-2.201944
C	0.772971	-1.706358	0.535981
C	-2.416052	-1.323261	-2.072978
C	2.900117	-0.828772	-0.461066
C	4.895167	-0.379045	-1.382573
C	3.509442	1.341017	-0.601004
C	4.709140	0.984772	-1.190678
C	6.242025	-2.158512	-2.178402
C	2.050149	2.998947	0.254918
H	0.960983	0.342622	0.455045
H	-5.349931	0.099063	-1.277598
H	-4.306103	-1.221287	-3.080386
H	-1.916099	-1.889919	-2.847058
H	2.301222	-2.750412	-0.247990
H	5.448861	1.715979	-1.481609
H	7.220709	-2.228324	-2.644428
H	6.247944	-2.724471	-1.247888
H	5.495117	-2.577403	-2.851758
H	2.099327	4.078152	0.366875
H	1.957391	2.546785	1.242314
H	1.181619	2.748519	-0.354508

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	1.810263
S1	N10	1.646044
S1	O6	1.449874
S1	O5	1.445202
F2	C18	1.333400
F3	C18	1.333303
F4	C18	1.335419
O7	C20	1.209853
O8	C26	1.426131
O8	C23	1.321942
O9	C27	1.426300
O9	C24	1.321521
N10	C20	1.376306
N10	H28	1.032484
N11	C21	1.326867
N11	C15	1.311122
N12	C22	1.379046
N12	C20	1.374591
N12	H32	1.011391
N13	C23	1.325638
N13	C22	1.319544
N14	C24	1.330133
N14	C22	1.322273
C15	C16	1.394687
C16	C18	1.503130
C16	C17	1.389192
C17	C19	1.382919
C17	H29	1.080895
C19	C21	1.381617
C19	H30	1.079964
C21	H31	1.081783
C23	C25	1.389758
C24	C25	1.383438
C25	H33	1.080042
C26	H36	1.089380
C26	H35	1.089129
C26	H34	1.086221
C27	H39	1.090164
C27	H38	1.089957
C27	H37	1.086111

Solvation input


CPCM Dielectric	-0.05073675Eh
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	-1850.43630345	Eh
Nuclear Repulsion	2863.79019056	Eh
Electronic Energy	-4714.22649401	Eh
One Electron Energy	-8239.48073743	Eh
Two Electron Energy	3525.25424342	Eh
Potential Energy	-3694.58687832	Eh
Kinetic Energy	1844.15057486	Eh
Virial Ratio	2.00340847
Dispersion correction	-0.019926392	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.50630	-31.54169	0.96461
y	-5.02661	5.09880	0.07220
z	-17.03097	12.88168	-4.14929
μ [Debye]			10.82946

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1850.43630345	Eh
Final Single Point Energy	-1850.45622984
CPCM Dielectric	-0.05073675	Eh
Nuclear Repulsion	2863.79019056	Eh
Dispersion correction	-0.019926392	Eh

Report data

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