florasulam_CONF17_gas

Title:	florasulam_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430406
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_CONF17_gas
S	1.061094	1.311967	1.351732
F	-2.818627	-2.833786	1.827022
F	4.327030	1.404855	0.232179
F	1.136574	-1.940669	-0.437584
O	0.960516	1.595496	2.758769
O	1.375204	2.293314	0.349557
O	-3.588304	1.355690	-1.425663
N	-2.318614	0.236323	0.054156
N	2.143369	0.067929	1.195600
N	-1.302358	1.105538	0.038013
N	-0.874964	-0.593447	1.474289
N	-4.379312	-0.608384	-0.536033
C	-0.486714	0.555712	0.899912
C	-2.046447	-0.793786	0.922143
C	2.709370	-0.256654	-0.048268
C	-3.485908	0.307013	-0.654405
C	-3.032401	-1.799844	1.026879
C	3.831473	0.427119	-0.508725
C	2.219968	-1.282017	-0.850392
C	-4.162555	-1.661362	0.293191
C	4.449501	0.101259	-1.699953
C	2.820192	-1.646922	-2.037694
C	3.939820	-0.943525	-2.453713
C	-4.784596	1.482847	-2.187887
H	2.025710	-0.671785	1.876332
H	-4.948811	-2.403391	0.346195
H	5.321952	0.652924	-2.020352
H	2.414676	-2.462077	-2.620176
H	4.423024	-1.214911	-3.381931
H	-4.665135	2.395161	-2.763530
H	-5.657674	1.562271	-1.540919
H	-4.917777	0.634051	-2.858045

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	O5	1.438839
S1	O6	1.437380
S1	N9	1.656299
S1	C13	1.780947
F2	C17	1.324751
F3	C18	1.323058
F4	C19	1.333407
O7	C16	1.305775
O7	C24	1.424173
N8	C16	1.367345
N8	C14	1.374264
N8	N10	1.337375
N9	C15	1.404606
N9	H25	1.012135
N10	C13	1.307843
N11	C14	1.310486
N11	C13	1.342093
N12	C16	1.284576
N12	C20	1.357703
C14	C17	1.412525
C15	C18	1.392365
C15	C19	1.390786
C17	C20	1.354520
C18	C21	1.381002
C19	C22	1.379533
C20	H26	1.082412
C21	H27	1.080815
C21	C23	1.385461
C22	C23	1.386148
C22	H28	1.080836
C23	H29	1.081076
C24	H31	1.089560
C24	H30	1.085335
C24	H32	1.089635

Total SCF energy

	Value	Units
Total Energy	-1659.32817155	Eh
Nuclear Repulsion	2341.42771214	Eh
Electronic Energy	-4000.75588369	Eh
One Electron Energy	-6934.07854366	Eh
Two Electron Energy	2933.32265997	Eh
Potential Energy	-3313.20429415	Eh
Kinetic Energy	1653.87612260	Eh
Virial Ratio	2.00329653
Dispersion correction	-0.015363880	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.00476	6.81191	-1.19285
y	1.78589	-3.23199	-1.44610
z	-14.08377	12.10078	-1.98299
μ [Debye]			6.93606

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1659.32817155	Eh
Final Single Point Energy	-1659.34353543
Nuclear Repulsion	2341.42771214	Eh
Dispersion correction	-0.015363880	Eh

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