flazasulfuron_CONF138_gas

Title:	flazasulfuron_CONF138_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428983
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_CONF138_gas
S	-1.149457	-1.244263	-0.871181
F	-3.519402	-2.797027	-0.140484
F	-2.775009	-2.968019	1.875959
F	-4.815036	-2.400700	1.521934
O	-1.927158	-1.413855	-2.065398
O	-0.592320	-2.355939	-0.131298
O	-0.777420	1.280622	-2.585061
O	3.754990	-0.712549	1.310671
O	5.307767	3.308633	-0.417932
N	0.148713	-0.264158	-1.159352
N	-1.749576	0.990485	0.387535
N	1.294655	1.653723	-1.782852
N	2.514091	0.437629	-0.220429
N	3.298271	2.479780	-1.103535
C	-2.121258	-0.265772	0.313386
C	-3.163108	-0.804550	1.071600
C	-3.825394	0.065608	1.926756
C	-3.562944	-2.258562	1.070058
C	-3.444236	1.394045	1.993665
C	0.123971	0.904591	-1.891659
C	-2.391906	1.812165	1.201460
C	2.410695	1.505389	-0.997090
C	3.610955	0.335799	0.522706
C	4.385454	2.365047	-0.356548
C	4.611595	1.293205	0.500495
C	2.740923	-1.708981	1.321316
C	5.096705	4.404326	-1.294376
H	0.971998	-0.409735	-0.561176
H	-4.640327	-0.287900	2.542234
H	-3.952093	2.085762	2.650305
H	-2.046647	2.838563	1.219049
H	1.286585	2.493443	-2.342014
H	5.503355	1.210860	1.102239
H	3.082672	-2.467013	2.020389
H	1.783232	-1.314875	1.663903
H	2.603766	-2.163820	0.339679
H	4.194208	4.960145	-1.038652
H	5.023366	4.082599	-2.333653
H	5.964805	5.046845	-1.174216

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	1.817977
S1	N10	1.651936
S1	O6	1.446946
S1	O5	1.435178
F2	C18	1.325614
F3	C18	1.331783
F4	C18	1.338704
O7	C20	1.197794
O8	C26	1.421732
O8	C23	1.319344
O9	C27	1.418888
O9	C24	1.320903
N10	C20	1.379442
N10	H28	1.028010
N11	C21	1.322959
N11	C15	1.312184
N12	C20	1.394109
N12	C22	1.372942
N12	H32	1.008889
N13	C23	1.328808
N13	C22	1.324388
N14	C24	1.324054
N14	C22	1.322331
C15	C16	1.396647
C16	C18	1.507986
C16	C17	1.388196
C17	C19	1.383656
C17	H29	1.080693
C19	C21	1.381959
C19	H30	1.080540
C21	H31	1.083054
C23	C25	1.385063
C24	C25	1.390866
C25	H33	1.078940
C26	H35	1.090806
C26	H36	1.090551
C26	H34	1.086328
C27	H38	1.090405
C27	H37	1.090335
C27	H39	1.086677

Total SCF energy

	Value	Units
Total Energy	-1850.41167381	Eh
Nuclear Repulsion	2877.16143259	Eh
Electronic Energy	-4727.57310640	Eh
One Electron Energy	-8265.09812540	Eh
Two Electron Energy	3537.52501900	Eh
Potential Energy	-3694.61502920	Eh
Kinetic Energy	1844.20335538	Eh
Virial Ratio	2.00336640
Dispersion correction	-0.020284981	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.09730	-28.14248	0.95482
y	22.59404	-20.48058	2.11346
z	1.05399	0.82560	1.87959
μ [Debye]			7.58771

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1850.41167381	Eh
Final Single Point Energy	-1850.43195879
Nuclear Repulsion	2877.16143259	Eh
Dispersion correction	-0.020284981	Eh

Report data

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