triafamone_CONF11_octanol

Title:	triafamone_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429112
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_CONF11_octanol
S	0.605140	1.395682	-1.012516
F	2.589184	1.538129	2.195772
F	3.009007	2.302981	-0.716622
F	1.764904	3.376636	-2.150201
O	-0.684465	1.992199	-1.289404
O	1.195323	0.403247	-1.886156
O	0.752191	-2.817624	-1.279909
O	-3.591612	-0.438923	-2.072671
O	-3.082756	-1.191258	2.326832
N	0.565620	0.775804	0.511710
N	-1.336810	-1.525774	0.991492
N	-1.573558	-1.195480	-1.329127
N	-3.396184	-0.798380	0.107526
C	1.577710	-0.132317	0.906933
C	1.584226	-1.455248	0.458739
C	2.591595	0.275823	1.761573
C	-0.270794	1.435077	1.522283
C	1.784990	2.801954	-0.937867
C	2.615407	-2.310277	0.832852
C	0.530106	-1.974737	-0.447927
C	3.598602	-0.572196	2.170852
C	3.608590	-1.872722	1.692851
C	-0.891121	-1.509652	-0.243082
C	-2.821578	-0.823612	-1.087769
C	-2.618907	-1.168898	1.102391
C	-3.049728	-0.404474	-3.394804
C	-4.433948	-0.790300	2.555196
H	-0.281292	0.804960	2.406947
H	-1.292483	1.524317	1.163478
H	0.096145	2.422754	1.799100
H	1.506998	3.519307	-0.163600
H	2.626586	-3.329365	0.470885
H	4.369096	-0.212130	2.840381
H	4.396723	-2.547359	1.997581
H	-3.848970	-0.028004	-4.027243
H	-2.759273	-1.398789	-3.732509
H	-2.192460	0.265649	-3.455518
H	-4.602667	0.238922	2.239430
H	-4.584075	-0.867909	3.628369
H	-5.137543	-1.445926	2.042740

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	1.447926
S1	C18	1.837177
S1	N10	1.645927
S1	O5	1.447612
F2	C16	1.334897
F3	C18	1.340202
F4	C18	1.341796
O7	C20	1.204979
O8	C26	1.429287
O8	C24	1.308040
O9	C27	1.427809
O9	C25	1.309546
N10	C14	1.416055
N10	C17	1.468158
N11	C25	1.335452
N11	C23	1.312658
N12	C23	1.320575
N12	C24	1.324422
N13	C24	1.326476
N13	C25	1.315751
C14	C16	1.387426
C14	C15	1.396806
C15	C19	1.390816
C15	C20	1.484278
C16	C21	1.378662
C17	H30	1.089393
C17	H28	1.086180
C17	H29	1.086533
C18	H31	1.091496
C19	C22	1.384726
C19	H32	1.081520
C20	C23	1.509355
C21	H33	1.082394
C21	C22	1.385624
C22	H34	1.081272
C26	H37	1.089798
C26	H35	1.086507
C26	H36	1.089528
C27	H38	1.089712
C27	H39	1.086398
C27	H40	1.089726

Solvation input


CPCM Dielectric	-0.04308560Eh
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	-1834.32862485	Eh
Nuclear Repulsion	3054.20269727	Eh
Electronic Energy	-4888.53132212	Eh
One Electron Energy	-8597.89860010	Eh
Two Electron Energy	3709.36727799	Eh
Potential Energy	-3662.38554887	Eh
Kinetic Energy	1828.05692402	Eh
Virial Ratio	2.00343080
Dispersion correction	-0.025755097	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.54256	18.44762	-0.09494
y	-7.93510	9.15732	1.22222
z	7.78497	-4.87614	2.90883
μ [Debye]			8.02345

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1834.32862485	Eh
Final Single Point Energy	-1834.35437995
CPCM Dielectric	-0.0430856	Eh
Nuclear Repulsion	3054.20269727	Eh
Dispersion correction	-0.025755097	Eh

Report data

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