florasulam_CONF21_gas

Title:	florasulam_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430402
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H8F3N5O3S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
florasulam_CONF21_gas
S	1.123535	1.423887	1.325539
F	-3.179037	-2.202660	2.193814
F	4.246336	1.393965	-0.198686
F	0.922649	-1.885324	-0.238619
O	1.050730	1.677696	2.738787
O	1.438062	2.418383	0.336649
O	-2.883791	0.774538	-2.252890
N	-2.054491	0.149391	-0.258479
N	2.193970	0.164535	1.126168
N	-0.991702	0.958586	-0.296835
N	-1.011029	-0.239150	1.626828
N	-4.006366	-0.806794	-1.022840
C	-0.422499	0.681285	0.849123
C	-2.055513	-0.574082	0.910370
C	2.560198	-0.220690	-0.174476
C	-3.035417	0.014848	-1.201341
C	-3.128258	-1.474802	1.088560
C	3.599984	0.429535	-0.832421
C	1.920496	-1.248213	-0.858869
C	-4.062809	-1.552498	0.111038
C	3.982077	0.082451	-2.113511
C	2.286430	-1.635583	-2.130215
C	3.320321	-0.953237	-2.752999
C	-3.883506	0.688492	-3.262408
H	2.095450	-0.562928	1.823776
H	-4.904689	-2.226433	0.203251
H	4.790688	0.614776	-2.594133
H	1.767624	-2.447135	-2.620654
H	3.615923	-1.234978	-3.754015
H	-3.576410	1.387187	-4.034173
H	-4.861809	0.969878	-2.873634
H	-3.944376	-0.318447	-3.674485

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	O6	1.437308
S1	N9	1.664796
S1	O5	1.437703
S1	C13	1.780071
F2	C17	1.324365
F3	C18	1.322693
F4	C19	1.336533
O7	C16	1.306091
O7	C24	1.423362
N8	C16	1.367226
N8	N10	1.336334
N8	C14	1.374635
N9	H25	1.012702
N9	C15	1.405061
N10	C13	1.309239
N11	C14	1.310129
N11	C13	1.341042
N12	C16	1.284407
N12	C20	1.358286
C14	C17	1.412030
C15	C19	1.390473
C15	C18	1.391704
C17	C20	1.354611
C18	C21	1.381178
C19	C22	1.378508
C20	H26	1.082337
C21	H27	1.080842
C21	C23	1.385466
C22	C23	1.386502
C22	H28	1.080882
C23	H29	1.081107
C24	H30	1.085405
C24	H31	1.089679
C24	H32	1.089697

Total SCF energy

	Value	Units
Total Energy	-1659.32830109	Eh
Nuclear Repulsion	2374.82014671	Eh
Electronic Energy	-4034.14844780	Eh
One Electron Energy	-7000.71004737	Eh
Two Electron Energy	2966.56159958	Eh
Potential Energy	-3313.21187347	Eh
Kinetic Energy	1653.88357238	Eh
Virial Ratio	2.00329209
Dispersion correction	-0.016094974	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.53188	5.38832	-1.14355
y	-1.08713	-0.61124	-1.69837
z	-17.60073	15.22380	-2.37693
μ [Debye]			7.97410

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1659.32830109	Eh
Final Single Point Energy	-1659.34439606
Nuclear Repulsion	2374.82014671	Eh
Dispersion correction	-0.016094974	Eh

Report data

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