triafamone_CONF21_water

Title:	triafamone_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429099
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_CONF21_water
S	0.259822	1.832898	-0.595488
F	3.201756	0.910041	1.566493
F	1.330989	3.649515	0.906470
F	2.661071	2.773192	-0.586837
O	-1.042763	2.326721	-0.198626
O	0.516225	1.345061	-1.936696
O	0.181959	-1.904864	-2.596550
O	-2.358541	-2.167024	2.354129
O	-4.060504	0.131108	-1.113952
N	0.709064	0.662731	0.467835
N	-1.991201	-0.653497	-1.286974
N	-1.036560	-1.823198	0.522878
N	-3.240597	-1.009008	0.681442
C	1.758317	-0.221948	0.116198
C	1.564532	-1.261466	-0.797517
C	3.010435	-0.084552	0.697866
C	0.266326	0.749459	1.866366
C	1.422021	3.234309	-0.363835
C	2.623709	-2.099958	-1.130490
C	0.260086	-1.483447	-1.468169
C	4.057260	-0.933628	0.406449
C	3.856280	-1.945746	-0.518605
C	-1.009353	-1.276550	-0.681195
C	-2.188906	-1.662847	1.156887
C	-3.087838	-0.528757	-0.534956
C	-1.284416	-2.886850	2.963633
C	-5.278172	0.346827	-0.398814
H	0.764280	1.538718	2.424429
H	0.485178	-0.202603	2.341323
H	-0.808702	0.902502	1.909171
H	1.174244	4.041344	-1.056178
H	2.474257	-2.896829	-1.846001
H	5.016445	-0.793318	0.887160
H	4.668601	-2.615860	-0.762758
H	-1.030352	-3.778788	2.392625
H	-1.649560	-3.178872	3.943732
H	-0.400647	-2.260800	3.077927
H	-5.108352	0.928455	0.505877
H	-5.762229	-0.594473	-0.143569
H	-5.915953	0.909291	-1.074117

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	O5	1.448478
S1	N10	1.643705
S1	C18	1.835299
S1	O6	1.450023
F2	C16	1.334291
F3	C18	1.339536
F4	C18	1.340747
O7	C20	1.207038
O8	C26	1.429472
O8	C24	1.310099
O9	C27	1.428521
O9	C25	1.310243
N10	C17	1.469499
N10	C14	1.416770
N11	C25	1.335554
N11	C23	1.311178
N12	C23	1.322632
N12	C24	1.324983
N13	C24	1.326502
N13	C25	1.316663
C14	C16	1.387449
C14	C15	1.397507
C15	C20	1.483452
C15	C19	1.391329
C16	C21	1.379020
C17	H28	1.087346
C17	H29	1.086233
C17	H30	1.086710
C18	H31	1.091805
C19	C22	1.384708
C19	H32	1.081340
C20	C23	1.507849
C21	C22	1.385821
C21	H33	1.082038
C22	H34	1.080985
C26	H35	1.089106
C26	H36	1.085910
C26	H37	1.089059
C27	H38	1.088851
C27	H39	1.088810
C27	H40	1.085893

Solvation input


CPCM Dielectric	-0.05486822Eh
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	-1834.32860191	Eh
Nuclear Repulsion	3065.71674213	Eh
Electronic Energy	-4900.04534404	Eh
One Electron Energy	-8621.26064438	Eh
Two Electron Energy	3721.21530034	Eh
Potential Energy	-3662.37220146	Eh
Kinetic Energy	1828.04359955	Eh
Virial Ratio	2.00343810
Dispersion correction	-0.026045373	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.09107	14.55670	1.46563
y	-14.96573	14.39927	-0.56646
z	10.16328	-6.83644	3.32684
μ [Debye]			9.35189

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1834.32860191	Eh
Final Single Point Energy	-1834.35464728
CPCM Dielectric	-0.05486822	Eh
Nuclear Repulsion	3065.71674213	Eh
Dispersion correction	-0.026045373	Eh

Report data

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