flazasulfuron_CONF149_water

Title:	flazasulfuron_CONF149_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428933
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_CONF149_water
S	-1.346691	0.966558	0.859144
F	-4.298840	0.700227	2.058017
F	-5.454443	-1.048048	1.630694
F	-3.500174	-1.268947	2.469056
O	-1.575590	0.682428	2.256374
O	-1.374774	2.337199	0.388880
O	-0.358814	-1.744925	0.942999
O	6.059304	-1.175676	-1.193708
O	3.440733	2.726950	-1.013570
N	0.144028	0.395144	0.415445
N	-2.012513	0.004021	-1.427670
N	1.711834	-1.304588	0.158455
N	3.877991	-1.250832	-0.519274
N	2.611719	0.744020	-0.465789
C	-2.458835	0.006377	-0.192604
C	-3.645771	-0.598843	0.211261
C	-4.355957	-1.272595	-0.777426
C	-4.214925	-0.551759	1.604039
C	-3.878835	-1.303089	-2.073539
C	0.448955	-0.932967	0.536516
C	-2.701303	-0.637252	-2.359177
C	2.774513	-0.550952	-0.296820
C	4.918812	-0.558536	-0.944298
C	3.677081	1.431450	-0.885604
C	4.887928	0.821898	-1.147813
C	6.140250	-2.588190	-1.012743
C	4.504852	3.574607	-1.429617
H	0.829104	1.031679	-0.011523
H	-5.282318	-1.777733	-0.547595
H	-4.418228	-1.826379	-2.848854
H	-2.298719	-0.616482	-3.362806
H	1.897465	-2.293849	0.257263
H	5.763944	1.350374	-1.490968
H	5.453384	-3.117145	-1.672406
H	7.160839	-2.856595	-1.270349
H	5.944087	-2.874633	0.019748
H	5.338332	3.543279	-0.726227
H	4.098914	4.581616	-1.451836
H	4.858608	3.312009	-2.427570

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	1.806927
S1	N10	1.656993
S1	O6	1.449342
S1	O5	1.444083
F2	C18	1.334394
F3	C18	1.335447
F4	C18	1.331721
O7	C20	1.215317
O8	C26	1.426358
O8	C23	1.320526
O9	C27	1.422662
O9	C24	1.323086
N10	C20	1.368034
N10	H28	1.028011
N11	C21	1.324148
N11	C15	1.313239
N12	C22	1.380047
N12	C20	1.369633
N12	H32	1.011365
N13	C22	1.325512
N13	C23	1.320313
N14	C24	1.335590
N14	C22	1.316057
C15	C16	1.392198
C16	C18	1.505318
C16	C17	1.391333
C17	C19	1.381479
C17	H29	1.079876
C19	C21	1.382574
C19	H30	1.079764
C21	H31	1.081562
C23	C25	1.395697
C24	C25	1.380745
C25	H33	1.079095
C26	H34	1.089373
C26	H36	1.089297
C26	H35	1.086280
C27	H37	1.091067
C27	H39	1.090876
C27	H38	1.085977

Solvation input


CPCM Dielectric	-0.05442376Eh
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	-1850.43812057	Eh
Nuclear Repulsion	2835.35132980	Eh
Electronic Energy	-4685.78945037	Eh
One Electron Energy	-8183.94167907	Eh
Two Electron Energy	3498.15222870	Eh
Potential Energy	-3694.58893117	Eh
Kinetic Energy	1844.15081060	Eh
Virial Ratio	2.00340933
Dispersion correction	-0.018740436	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.06876	-37.26931	2.79945
y	0.34543	-1.76165	-1.41622
z	-20.71052	16.79765	-3.91287
μ [Debye]			12.74785

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1850.43812057	Eh
Final Single Point Energy	-1850.456861
CPCM Dielectric	-0.05442376	Eh
Nuclear Repulsion	2835.3513298	Eh
Dispersion correction	-0.018740436	Eh

Report data

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