florasulam_CONF37_gas

Title:	florasulam_CONF37_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430392
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_CONF37_gas
S	0.754622	1.869432	-0.957357
F	-2.949667	-2.413284	-1.866292
F	1.063825	-0.909814	1.355648
F	4.242321	1.418728	-1.149189
O	0.351427	3.227577	-0.707535
O	1.259891	1.390605	-2.213719
O	-2.926714	0.413256	2.688393
N	-2.117594	0.017061	0.626784
N	1.878899	1.489548	0.205531
N	-1.208889	0.992134	0.647415
N	-1.084114	-0.156998	-1.298755
N	-3.822204	-1.298531	1.445163
C	-0.630085	0.829334	-0.518267
C	-2.040622	-0.670751	-0.560403
C	2.621244	0.300590	0.100908
C	-3.004334	-0.322747	1.610857
C	-2.958581	-1.729941	-0.732211
C	2.216213	-0.897094	0.679953
C	3.822933	0.290490	-0.600621
C	-3.814164	-2.000999	0.283052
C	2.961243	-2.054089	0.593564
C	4.590605	-0.851387	-0.720998
C	4.151025	-2.018475	-0.117521
C	-3.817974	0.096400	3.752923
H	1.646242	1.827951	1.130578
H	-4.534232	-2.804812	0.200425
H	2.611262	-2.961134	1.065865
H	5.517862	-0.819605	-1.275452
H	4.745671	-2.917356	-0.202384
H	-4.857330	0.196213	3.441528
H	-3.596478	0.811686	4.538793
H	-3.654541	-0.917962	4.115684

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	1.438588
S1	O6	1.436321
S1	N9	1.661511
S1	C13	1.786622
F2	C17	1.324076
F3	C18	1.335935
F4	C19	1.322775
O7	C24	1.424067
O7	C16	1.307214
N8	N10	1.333018
N8	C16	1.367544
N8	C14	1.374199
N9	C15	1.405576
N9	H25	1.012106
N10	C13	1.311614
N11	C13	1.337219
N11	C14	1.313017
N12	C20	1.357950
N12	C16	1.283947
C14	C17	1.412108
C15	C19	1.391510
C15	C18	1.390608
C17	C20	1.355084
C18	C21	1.378829
C19	C22	1.381193
C20	H26	1.082331
C21	H27	1.080873
C21	C23	1.386539
C22	H28	1.080849
C22	C23	1.385464
C23	H29	1.081107
C24	H31	1.085489
C24	H30	1.089583
C24	H32	1.089604

Total SCF energy

	Value	Units
Total Energy	-1659.32644936	Eh
Nuclear Repulsion	2363.47924754	Eh
Electronic Energy	-4022.80569690	Eh
One Electron Energy	-6978.09286109	Eh
Two Electron Energy	2955.28716419	Eh
Potential Energy	-3313.20144029	Eh
Kinetic Energy	1653.87499093	Eh
Virial Ratio	2.00329617
Dispersion correction	-0.015902325	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.32959	3.69276	-0.63683
y	-5.36243	3.43898	-1.92345
z	13.57923	-11.19707	2.38215
μ [Debye]			7.94891

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1659.32644936	Eh
Final Single Point Energy	-1659.34235169
Nuclear Repulsion	2363.47924754	Eh
Dispersion correction	-0.015902325	Eh

Report data

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