florasulam_CONF12_gas

Title:	florasulam_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430409
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_CONF12_gas
S	0.697380	0.497611	-1.940830
F	-2.837303	-3.483212	0.047720
F	1.512391	-1.381940	1.147159
F	4.060159	1.070891	-1.896373
O	1.090271	1.822922	-1.546665
O	0.326973	0.129877	-3.280679
O	-3.515917	1.694370	1.258219
N	-2.354663	0.059989	0.238726
N	1.899650	-0.531073	-1.462468
N	-1.421439	0.864214	-0.282931
N	-1.039203	-1.288613	-0.874877
N	-4.251499	-0.473735	1.432693
C	-0.680003	0.003132	-0.929472
C	-2.111565	-1.243483	-0.123289
C	2.759579	-0.174923	-0.412727
C	-3.425664	0.415195	1.010821
C	-3.023967	-2.208293	0.356581
C	2.568820	-0.609177	0.893215
C	3.855071	0.647442	-0.658372
C	-4.061361	-1.780000	1.114790
C	3.431458	-0.275998	1.916633
C	4.728653	1.019767	0.343906
C	4.509329	0.546945	1.628288
C	-4.618110	2.122743	2.052117
H	1.736499	-1.509080	-1.662246
H	-4.791079	-2.481248	1.498532
H	3.253920	-0.644957	2.916851
H	5.565436	1.665166	0.116726
H	5.190073	0.826252	2.420328
H	-4.509268	3.198849	2.141676
H	-4.596391	1.662035	3.039210
H	-5.566340	1.883412	1.571783

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	1.437924
S1	O5	1.437421
S1	N9	1.653020
S1	C13	1.778915
F2	C17	1.325012
F3	C18	1.333301
F4	C19	1.324393
O7	C16	1.306002
O7	C24	1.424292
N8	C16	1.367240
N8	N10	1.337838
N8	C14	1.374478
N9	C15	1.402953
N9	H25	1.011448
N10	C13	1.307366
N11	C13	1.341868
N11	C14	1.310298
N12	C20	1.357771
N12	C16	1.284592
C14	C17	1.411953
C15	C18	1.389406
C15	C19	1.391664
C17	C20	1.354438
C18	C21	1.379325
C19	C22	1.380700
C20	H26	1.082356
C21	H27	1.080781
C21	C23	1.386428
C22	H28	1.080905
C22	C23	1.386110
C23	H29	1.081088
C24	H32	1.089560
C24	H31	1.089530
C24	H30	1.085298

Total SCF energy

	Value	Units
Total Energy	-1659.32831348	Eh
Nuclear Repulsion	2334.90343025	Eh
Electronic Energy	-3994.23174374	Eh
One Electron Energy	-6921.07231219	Eh
Two Electron Energy	2926.84056846	Eh
Potential Energy	-3313.22135532	Eh
Kinetic Energy	1653.89304184	Eh
Virial Ratio	2.00328635
Dispersion correction	-0.015218832	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.89782	5.16925	-0.72857
y	8.27202	-8.62111	-0.34908
z	12.57580	-10.06620	2.50960
μ [Debye]			6.70127

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1659.32831348	Eh
Final Single Point Energy	-1659.34353231
Nuclear Repulsion	2334.90343025	Eh
Dispersion correction	-0.015218832	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License