florasulam_CONF29_gas

Title:	florasulam_CONF29_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430398
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_CONF29_gas
S	0.739542	0.697764	-1.880596
F	-2.902102	-3.358297	-0.254224
F	1.416194	-1.635685	0.966732
F	4.046323	1.395853	-1.417441
O	1.103936	2.005499	-1.408303
O	0.412371	0.393372	-3.247202
O	-3.269317	1.638072	1.648498
N	-2.247287	0.107382	0.357220
N	1.947021	-0.349288	-1.433600
N	-1.308711	0.936261	-0.113107
N	-1.063575	-1.132631	-1.003031
N	-4.086061	-0.507139	1.602520
C	-0.646639	0.139676	-0.911881
C	-2.086828	-1.145276	-0.184923
C	2.684036	-0.108234	-0.263164
C	-3.251353	0.398698	1.238717
C	-3.011033	-2.129660	0.228788
C	2.413307	-0.749109	0.940264
C	3.738993	0.799698	-0.276691
C	-3.975154	-1.767019	1.108377
C	3.142229	-0.512580	2.086853
C	4.477151	1.078396	0.856558
C	4.170441	0.415771	2.034076
C	-4.301794	2.005910	2.557662
H	1.790077	-1.308288	-1.716906
H	-4.707372	-2.486070	1.452415
H	2.901106	-1.038402	2.999871
H	5.283062	1.797099	0.808682
H	4.744969	0.623409	2.925976
H	-5.287273	1.850935	2.119490
H	-4.147526	3.061193	2.759087
H	-4.233602	1.435966	3.483848

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	1.437813
S1	O5	1.437364
S1	N9	1.659557
S1	C13	1.780834
F2	C17	1.324657
F3	C18	1.334523
F4	C19	1.323315
O7	C16	1.305485
O7	C24	1.424041
N8	C14	1.374343
N8	C16	1.367498
N8	N10	1.337600
N9	C15	1.404001
N9	H25	1.012213
N10	C13	1.308024
N11	C13	1.341980
N11	C14	1.310155
N12	C20	1.357857
N12	C16	1.284380
C14	C17	1.412205
C15	C18	1.390055
C15	C19	1.391926
C17	C20	1.354516
C18	C21	1.379108
C19	C22	1.380870
C20	H26	1.082377
C21	C23	1.386305
C21	H27	1.080847
C22	C23	1.385529
C22	H28	1.080888
C23	H29	1.081056
C24	H30	1.089578
C24	H32	1.089636
C24	H31	1.085354

Total SCF energy

	Value	Units
Total Energy	-1659.32853920	Eh
Nuclear Repulsion	2347.05089756	Eh
Electronic Energy	-4006.37943676	Eh
One Electron Energy	-6945.27688057	Eh
Two Electron Energy	2938.89744381	Eh
Potential Energy	-3313.21209148	Eh
Kinetic Energy	1653.88355227	Eh
Virial Ratio	2.00329224
Dispersion correction	-0.015440061	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.70458	4.92414	-0.78045
y	7.18771	-7.70652	-0.51881
z	14.60224	-11.92820	2.67403
μ [Debye]			7.20218

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1659.3285392	Eh
Final Single Point Energy	-1659.34397926
Nuclear Repulsion	2347.05089756	Eh
Dispersion correction	-0.015440061	Eh

Report data

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