triafamone_CONF12_gas

Title:	triafamone_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429118
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H13F3N4O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
triafamone_CONF12_gas
S	0.556661	1.252620	-0.992128
F	3.036354	1.406170	1.762001
F	1.615130	3.259182	-2.219832
F	1.210245	3.599754	-0.102333
O	-0.787629	1.760435	-1.138032
O	1.151301	0.303663	-1.901685
O	0.570975	-3.186639	-0.977865
O	-3.476257	-0.395151	-2.079497
O	-3.104459	-0.942962	2.365690
N	0.718001	0.642826	0.535183
N	-1.362179	-1.483310	1.085066
N	-1.552574	-1.286788	-1.255339
N	-3.355908	-0.668136	0.124279
C	1.740676	-0.298133	0.802806
C	1.623263	-1.645712	0.452047
C	2.895025	0.108933	1.461275
C	0.004873	1.247205	1.659596
C	1.669338	2.714698	-0.999290
C	2.655811	-2.527155	0.756047
C	0.459621	-2.200423	-0.301866
C	3.906077	-0.764278	1.800660
C	3.777393	-2.095946	1.441364
C	-0.907354	-1.584218	-0.144709
C	-2.765828	-0.794996	-1.057574
C	-2.616080	-1.032901	1.148268
C	-2.865414	-0.416314	-3.366416
C	-4.430471	-0.455557	2.516307
H	-0.209652	0.463421	2.381268
H	-0.941510	1.654894	1.315351
H	0.576932	2.039463	2.139512
H	2.692294	2.419063	-0.757959
H	2.564995	-3.562932	0.460772
H	4.780637	-0.399361	2.322175
H	4.562612	-2.796049	1.690863
H	-1.959793	0.188471	-3.383165
H	-3.603472	0.003351	-4.044033
H	-2.616253	-1.431127	-3.674636
H	-5.153357	-1.089294	2.003025
H	-4.531271	0.560374	2.134077
H	-4.626394	-0.467711	3.584895

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	1.442709
S1	C18	1.837328
S1	N10	1.652440
S1	O5	1.444396
F2	C16	1.339117
F3	C18	1.337581
F4	C18	1.341127
O7	C20	1.200832
O8	C26	1.424689
O8	C24	1.307254
O9	C27	1.420759
O9	C25	1.314808
N10	C14	1.415235
N10	C17	1.462235
N11	C25	1.333840
N11	C23	1.315065
N12	C23	1.318436
N12	C24	1.323992
N13	C24	1.327051
N13	C25	1.314896
C14	C16	1.389894
C14	C15	1.397422
C15	C20	1.493369
C15	C19	1.391227
C16	C21	1.378371
C17	H28	1.086807
C17	H29	1.086442
C17	H30	1.088689
C18	H31	1.091824
C19	H32	1.080865
C19	C22	1.383310
C20	C23	1.507656
C21	C22	1.385277
C21	H33	1.081664
C22	H34	1.081186
C26	H35	1.089126
C26	H36	1.086284
C26	H37	1.089461
C27	H39	1.090127
C27	H40	1.086469
C27	H38	1.089791

Total SCF energy

	Value	Units
Total Energy	-1834.30371525	Eh
Nuclear Repulsion	3055.33260230	Eh
Electronic Energy	-4889.63631755	Eh
One Electron Energy	-8599.08921499	Eh
Two Electron Energy	3709.45289744	Eh
Potential Energy	-3662.41712038	Eh
Kinetic Energy	1828.11340513	Eh
Virial Ratio	2.00338617
Dispersion correction	-0.026080662	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.83804	14.52299	0.68496
y	-9.99467	10.30963	0.31496
z	6.63554	-5.21109	1.42444
μ [Debye]			4.09648

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1834.30371525	Eh
Final Single Point Energy	-1834.32979591
Nuclear Repulsion	3055.3326023	Eh
Dispersion correction	-0.026080662	Eh

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