flazasulfuron_CONF123_water

Title:	flazasulfuron_CONF123_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428949
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_CONF123_water
S	-1.832832	1.202924	1.179233
F	-1.740302	-0.598101	-3.073710
F	-1.036531	0.944170	-1.768812
F	-0.490890	-1.110584	-1.409436
O	-2.233129	1.212734	2.566651
O	-1.749259	2.457329	0.458448
O	-0.932625	-1.454239	1.986361
O	5.551972	-1.474234	-0.041887
O	3.156588	2.437510	-0.748695
N	-0.336172	0.511825	1.027816
N	-4.033515	-0.126363	1.010220
N	1.207520	-1.198320	1.311411
N	3.371622	-1.343910	0.632483
N	2.159887	0.647610	0.267443
C	-2.941225	0.063083	0.309978
C	-2.716092	-0.502180	-0.946340
C	-3.705695	-1.353512	-1.424601
C	-1.490893	-0.308107	-1.797858
C	-4.849322	-1.572855	-0.680170
C	-0.077780	-0.756119	1.480698
C	-4.979454	-0.921789	0.530907
C	2.289103	-0.593544	0.703481
C	4.431454	-0.781854	0.067310
C	3.231380	1.197761	-0.296628
C	4.428893	0.517408	-0.426221
C	5.587590	-2.817487	0.436264
C	1.920365	3.140174	-0.642391
H	0.439141	1.037464	0.594211
H	-3.595608	-1.849913	-2.377824
H	-5.625544	-2.232149	-1.038815
H	-5.863939	-1.044928	1.141059
H	1.367189	-2.144782	1.631217
H	5.299341	0.964021	-0.883532
H	4.869895	-3.449514	-0.085405
H	6.592857	-3.173776	0.230125
H	5.402531	-2.868928	1.508530
H	1.135250	2.659435	-1.226099
H	2.106683	4.127344	-1.055198
H	1.603356	3.247487	0.395049

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	1.812009
S1	N10	1.655456
S1	O6	1.449154
S1	O5	1.444044
F2	C18	1.331953
F3	C18	1.332474
F4	C18	1.339719
O7	C20	1.214013
O8	C26	1.426263
O8	C23	1.321694
O9	C27	1.425933
O9	C24	1.321717
N10	C20	1.370967
N10	H28	1.032192
N11	C21	1.325611
N11	C15	1.311231
N12	C22	1.380273
N12	C20	1.369743
N12	H32	1.011712
N13	C23	1.326111
N13	C22	1.319067
N14	C24	1.330015
N14	C22	1.321851
C15	C16	1.395902
C16	C18	1.504613
C16	C17	1.390257
C17	C19	1.382090
C17	H29	1.080355
C19	C21	1.381133
C19	H30	1.079729
C21	H31	1.081556
C23	C25	1.389842
C24	C25	1.383370
C25	H33	1.079943
C26	H34	1.089350
C26	H36	1.089333
C26	H35	1.086277
C27	H39	1.090088
C27	H37	1.090060
C27	H38	1.086107

Solvation input


CPCM Dielectric	-0.05060223Eh
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	-1850.43674803	Eh
Nuclear Repulsion	2971.05633319	Eh
Electronic Energy	-4821.49308122	Eh
One Electron Energy	-8453.68153337	Eh
Two Electron Energy	3632.18845215	Eh
Potential Energy	-3694.58742377	Eh
Kinetic Energy	1844.15067573	Eh
Virial Ratio	2.00340865
Dispersion correction	-0.022011705	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.02302	-15.06868	0.95434
y	-3.57000	1.36789	-2.20211
z	4.48422	-6.93352	-2.44930
μ [Debye]			8.71622

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1850.43674803	Eh
Final Single Point Energy	-1850.45875974
CPCM Dielectric	-0.05060223	Eh
Nuclear Repulsion	2971.05633319	Eh
Dispersion correction	-0.022011705	Eh

Report data

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