florasulam_CONF14_gas

Title:	florasulam_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430408
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_CONF14_gas
S	1.068568	1.283618	1.382854
F	-2.794372	-2.868843	1.815576
F	4.382143	1.351123	0.401322
F	1.149143	-1.889441	-0.524611
O	0.958691	1.560227	2.790602
O	1.399844	2.268879	0.389862
O	-3.630627	1.392908	-1.325511
N	-2.329366	0.239491	0.100794
N	2.139325	0.030717	1.222854
N	-1.313596	1.110221	0.088330
N	-0.860244	-0.623603	1.474091
N	-4.400744	-0.593581	-0.468910
C	-0.482730	0.539924	0.921823
C	-2.041318	-0.811009	0.938616
C	2.739694	-0.255726	-0.013862
C	-3.510568	0.325693	-0.582753
C	-3.024734	-1.819372	1.040451
C	3.887851	0.426391	-0.406687
C	2.253687	-1.230757	-0.878156
C	-4.168515	-1.665330	0.331574
C	4.530851	0.151286	-1.597449
C	2.878417	-1.545358	-2.067241
C	4.019969	-0.841166	-2.418427
C	-4.845368	1.539614	-2.054590
H	1.996638	-0.727372	1.878042
H	-4.953970	-2.408313	0.382700
H	5.420768	0.701956	-1.867969
H	2.474422	-2.321212	-2.702285
H	4.520534	-1.071531	-3.348603
H	-4.993915	0.710530	-2.745841
H	-4.741353	2.468632	-2.606070
H	-5.702554	1.598392	-1.384567

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	1.438868
S1	O6	1.437538
S1	N9	1.655863
S1	C13	1.781055
F2	C17	1.324868
F3	C18	1.323757
F4	C19	1.333745
O7	C16	1.305776
O7	C24	1.424315
N8	C16	1.367445
N8	C14	1.374215
N8	N10	1.337952
N9	C15	1.404265
N9	H25	1.012092
N10	C13	1.307780
N11	C14	1.310263
N11	C13	1.342130
N12	C16	1.284694
N12	C20	1.357701
C14	C17	1.412187
C15	C18	1.392070
C15	C19	1.390645
C17	C20	1.354426
C18	C21	1.380958
C19	C22	1.379560
C20	H26	1.082394
C21	H27	1.080912
C21	C23	1.385628
C22	C23	1.386492
C22	H28	1.080945
C23	H29	1.081139
C24	H32	1.089566
C24	H31	1.085368
C24	H30	1.089621

Total SCF energy

	Value	Units
Total Energy	-1659.32828389	Eh
Nuclear Repulsion	2339.20956656	Eh
Electronic Energy	-3998.53785045	Eh
One Electron Energy	-6929.65186245	Eh
Two Electron Energy	2931.11401200	Eh
Potential Energy	-3313.20074047	Eh
Kinetic Energy	1653.87245658	Eh
Virial Ratio	2.00329882
Dispersion correction	-0.015335023	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.12634	6.91251	-1.21383
y	2.22818	-3.62051	-1.39234
z	-13.80626	11.83811	-1.96815
μ [Debye]			6.86079

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1659.32828389	Eh
Final Single Point Energy	-1659.34361891
Nuclear Repulsion	2339.20956656	Eh
Dispersion correction	-0.015335023	Eh

Report data

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