triafamone_CONF14_octanol

Title:	triafamone_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429109
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_CONF14_octanol
S	0.607232	1.327505	-0.930101
F	2.946740	1.349925	1.994302
F	1.698725	3.304864	-2.144325
F	1.280943	3.655527	-0.032279
O	-0.724019	1.869107	-1.104764
O	1.176192	0.378409	-1.865028
O	0.664748	-2.946586	-1.271860
O	-3.543658	-0.423435	-2.102808
O	-3.026724	-0.950521	2.330044
N	0.708716	0.673899	0.574571
N	-1.324181	-1.475650	1.000125
N	-1.562754	-1.244016	-1.331319
N	-3.346392	-0.673453	0.093792
C	1.716261	-0.282708	0.851564
C	1.618659	-1.607763	0.413793
C	2.826182	0.077534	1.604313
C	-0.024210	1.280879	1.691099
C	1.751599	2.764425	-0.917631
C	2.627152	-2.514938	0.724355
C	0.503380	-2.084572	-0.444976
C	3.810606	-0.823259	1.952835
C	3.702774	-2.130216	1.506759
C	-0.888567	-1.541825	-0.235861
C	-2.787005	-0.795272	-1.102504
C	-2.580114	-1.032643	1.101441
C	-3.008520	-0.487529	-3.426640
C	-4.341571	-0.440030	2.549084
H	0.491608	2.137820	2.119544
H	-0.147669	0.522734	2.459298
H	-1.013719	1.589728	1.365718
H	2.771315	2.464975	-0.672144
H	2.556121	-3.535980	0.374922
H	4.652667	-0.499165	2.550686
H	4.468634	-2.848484	1.765340
H	-2.126649	0.144398	-3.529285
H	-3.796336	-0.118679	-4.077610
H	-2.757572	-1.510156	-3.706720
H	-5.098368	-1.069936	2.082254
H	-4.440184	0.579906	2.177488
H	-4.481492	-0.446206	3.626538

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	1.448650
S1	C18	1.836973
S1	N10	1.643635
S1	O5	1.447781
F2	C16	1.336265
F3	C18	1.341510
F4	C18	1.341428
O7	C20	1.205340
O8	C26	1.429340
O8	C24	1.308203
O9	C25	1.309836
O9	C27	1.427376
N10	C14	1.416675
N10	C17	1.467051
N11	C25	1.335623
N11	C23	1.312174
N12	C23	1.320321
N12	C24	1.323827
N13	C25	1.315886
N13	C24	1.326227
C14	C16	1.388643
C14	C15	1.398907
C15	C19	1.391572
C15	C20	1.486162
C16	C21	1.379125
C17	H28	1.088109
C17	H30	1.086457
C17	H29	1.086350
C18	H31	1.090759
C19	C22	1.384605
C19	H32	1.081515
C20	C23	1.508582
C21	C22	1.385189
C21	H33	1.082372
C22	H34	1.081349
C26	H37	1.089581
C26	H35	1.089754
C26	H36	1.086493
C27	H40	1.086519
C27	H39	1.089990
C27	H38	1.089703

Solvation input


CPCM Dielectric	-0.04043554Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1834.32834317	Eh
Nuclear Repulsion	3050.00411982	Eh
Electronic Energy	-4884.33246299	Eh
One Electron Energy	-8589.39872350	Eh
Two Electron Energy	3705.06626051	Eh
Potential Energy	-3662.37174583	Eh
Kinetic Energy	1828.04340266	Eh
Virial Ratio	2.00343807
Dispersion correction	-0.025813227	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.40065	15.39354	0.99289
y	-10.47083	10.90445	0.43362
z	6.52508	-4.04703	2.47805
μ [Debye]			6.87443

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1834.32834317	Eh
Final Single Point Energy	-1834.3541564
CPCM Dielectric	-0.04043554	Eh
Nuclear Repulsion	3050.00411982	Eh
Dispersion correction	-0.025813227	Eh

Report data

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