triafamone_CONF12_water

Title:	triafamone_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429103
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_water
S	0.619705	1.289487	-0.993081
F	2.907055	1.374189	1.946999
F	1.743968	3.239311	-2.218045
F	1.306254	3.620363	-0.116585
O	-0.705822	1.841447	-1.189781
O	1.188086	0.327116	-1.916676
O	0.658041	-3.029549	-1.216960
O	-3.518301	-0.407260	-2.074388
O	-3.010704	-0.993616	2.353388
N	0.691379	0.647052	0.517210
N	-1.316849	-1.528318	1.019168
N	-1.551267	-1.278241	-1.312338
N	-3.319048	-0.667937	0.119010
C	1.708883	-0.291175	0.820922
C	1.628676	-1.625412	0.407912
C	2.810628	0.096539	1.570827
C	-0.049945	1.283837	1.614231
C	1.780192	2.714587	-0.984191
C	2.651551	-2.512115	0.730402
C	0.507965	-2.134445	-0.420370
C	3.809670	-0.783291	1.930952
C	3.723679	-2.097408	1.502396
C	-0.879629	-1.583295	-0.216436
C	-2.762917	-0.798738	-1.078385
C	-2.563389	-1.058591	1.123489
C	-3.003931	-0.486248	-3.406420
C	-4.317554	-0.466837	2.589484
H	-0.097894	0.574768	2.434978
H	-1.067119	1.503210	1.302274
H	0.419346	2.198568	1.968949
H	2.793142	2.406966	-0.723146
H	2.594401	-3.540594	0.402234
H	4.645907	-0.437259	2.524084
H	4.500929	-2.799032	1.770465
H	-2.107549	0.121263	-3.521756
H	-3.790270	-0.095082	-4.044931
H	-2.788413	-1.515304	-3.689082
H	-5.084357	-1.074025	2.110816
H	-4.398004	0.563016	2.244443
H	-4.453526	-0.497804	3.666388

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	1.449911
S1	C18	1.837857
S1	N10	1.642814
S1	O5	1.449266
F2	C16	1.335363
F3	C18	1.341284
F4	C18	1.340816
O7	C20	1.207597
O8	C26	1.430079
O8	C24	1.309917
O9	C25	1.310330
O9	C27	1.428669
N10	C14	1.416978
N10	C17	1.469187
N11	C25	1.336184
N11	C23	1.311831
N12	C24	1.323916
N12	C23	1.321044
N13	C24	1.326705
N13	C25	1.316286
C14	C16	1.387992
C14	C15	1.398999
C15	C19	1.391587
C15	C20	1.483630
C16	C21	1.379085
C17	H30	1.087562
C17	H29	1.086317
C17	H28	1.085681
C18	H31	1.090341
C19	C22	1.384708
C19	H32	1.081078
C20	C23	1.506908
C21	C22	1.384904
C21	H33	1.082052
C22	H34	1.080858
C26	H35	1.088978
C26	H36	1.085834
C26	H37	1.088716
C27	H39	1.089093
C27	H40	1.085896
C27	H38	1.088939

Solvation input


CPCM Dielectric	-0.04887202Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1834.32815882	Eh
Nuclear Repulsion	3051.72454655	Eh
Electronic Energy	-4886.05270537	Eh
One Electron Energy	-8592.91428577	Eh
Two Electron Energy	3706.86158040	Eh
Potential Energy	-3662.36409674	Eh
Kinetic Energy	1828.03593792	Eh
Virial Ratio	2.00344207
Dispersion correction	-0.025974879	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.43728	15.54871	1.11142
y	-10.20116	10.79350	0.59233
z	6.80480	-4.11655	2.68825
μ [Debye]			7.54568

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1834.32815882	Eh
Final Single Point Energy	-1834.3541337
CPCM Dielectric	-0.04887202	Eh
Nuclear Repulsion	3051.72454655	Eh
Dispersion correction	-0.025974879	Eh

Report data

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