florasulam_CONF1_gas

Title:	florasulam_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430411
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_CONF1_gas
S	1.018428	1.249484	0.980128
F	-3.011606	-2.438771	2.563059
F	4.742985	-0.142166	1.183767
F	0.976987	-0.668611	-1.511657
O	1.042757	1.770073	2.323231
O	1.293589	2.040684	-0.188786
O	-3.808363	1.010995	-1.461749
N	-2.484274	0.139629	0.135657
N	2.011290	-0.084138	0.960067
N	-1.431498	0.925298	-0.115434
N	-0.982075	-0.480908	1.602781
N	-4.610012	-0.699396	-0.156286
C	-0.582308	0.502388	0.784623
C	-2.200552	-0.709843	1.177885
C	2.833238	-0.372895	-0.132852
C	-3.692454	0.128757	-0.505418
C	-3.225003	-1.605667	1.555576
C	4.217597	-0.395238	-0.016887
C	2.302568	-0.658684	-1.384062
C	-4.390323	-1.565503	0.866123
C	5.045733	-0.689675	-1.079325
C	3.097022	-0.927045	-2.478676
C	4.473536	-0.942473	-2.316344
C	-5.058432	1.063423	-2.143006
H	2.306344	-0.386532	1.877831
H	-5.203631	-2.235696	1.113534
H	6.117406	-0.701528	-0.939037
H	2.639972	-1.126381	-3.437567
H	5.108435	-1.157234	-3.164261
H	-5.874640	1.279705	-1.454211
H	-5.268419	0.124881	-2.655202
H	-4.960477	1.867034	-2.865987

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	1.440670
S1	N9	1.662746
S1	O6	1.438079
S1	C13	1.777282
F2	C17	1.324622
F3	C18	1.334784
F4	C19	1.331745
O7	C16	1.306272
O7	C24	1.424617
N8	C16	1.367770
N8	N10	1.337408
N8	C14	1.374169
N9	C15	1.397659
N9	H25	1.010341
N10	C13	1.307700
N11	C14	1.310585
N11	C13	1.340174
N12	C16	1.284384
N12	C20	1.357838
C14	C17	1.412321
C15	C18	1.389387
C15	C19	1.388817
C17	C20	1.354596
C18	C21	1.378868
C19	C22	1.378896
C20	H26	1.082516
C21	C23	1.386193
C21	H27	1.080881
C22	C23	1.386139
C22	H28	1.080787
C23	H29	1.080825
C24	H30	1.089684
C24	H32	1.085397
C24	H31	1.089633

Total SCF energy

	Value	Units
Total Energy	-1659.32883436	Eh
Nuclear Repulsion	2322.28536104	Eh
Electronic Energy	-3981.61419541	Eh
One Electron Energy	-6895.83539203	Eh
Two Electron Energy	2914.22119663	Eh
Potential Energy	-3313.20782754	Eh
Kinetic Energy	1653.87899317	Eh
Virial Ratio	2.00329519
Dispersion correction	-0.014864211	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.21044	6.14418	-1.06626
y	1.16967	-2.47848	-1.30881
z	-13.40464	11.92170	-1.48294
μ [Debye]			5.71143

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1659.32883436	Eh
Final Single Point Energy	-1659.34369857
Nuclear Repulsion	2322.28536104	Eh
Dispersion correction	-0.014864211	Eh

Report data

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