triafamone_CONF4_water

Title:	triafamone_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429096
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_CONF4_water
S	0.521027	1.250219	-1.113601
F	2.711450	1.605399	1.937460
F	1.181033	3.638437	-0.382671
F	2.850320	2.313024	-0.861527
O	-0.814146	1.749497	-1.375605
O	1.133648	0.228631	-1.939891
O	0.703843	-3.056305	-1.039073
O	-3.500030	-0.568178	-2.183483
O	-3.103325	-0.859955	2.284976
N	0.588472	0.739732	0.446076
N	-1.367954	-1.453802	1.032394
N	-1.545810	-1.366514	-1.315492
N	-3.356937	-0.684257	0.026362
C	1.619406	-0.149360	0.837970
C	1.595793	-1.506204	0.496461
C	2.680878	0.314293	1.602998
C	-0.199216	1.433600	1.473985
C	1.626127	2.706886	-1.237812
C	2.643662	-2.335835	0.885663
C	0.510046	-2.107928	-0.316787
C	3.704009	-0.507738	2.025858
C	3.682436	-1.842146	1.655763
C	-0.897031	-1.583380	-0.185335
C	-2.768175	-0.887359	-1.144858
C	-2.623262	-0.998103	1.073460
C	-2.944629	-0.706984	-3.493947
C	-4.420432	-0.333248	2.453804
H	-0.249684	0.785637	2.343539
H	-1.213201	1.598878	1.120942
H	0.233612	2.385971	1.769891
H	1.634684	3.087671	-2.261689
H	2.632556	-3.380750	0.608896
H	4.510716	-0.101224	2.621484
H	4.482199	-2.497629	1.970470
H	-2.700387	-1.744645	-3.715326
H	-2.057529	-0.087150	-3.615835
H	-3.719125	-0.366746	-4.174920
H	-4.498663	0.674683	2.048544
H	-4.586398	-0.304003	3.526525
H	-5.168700	-0.973585	1.989390

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	C18	1.832636
S1	O6	1.449725
S1	N10	1.642479
S1	O5	1.449349
F2	C16	1.334074
F3	C18	1.340583
F4	C18	1.339913
O7	C20	1.207755
O8	C26	1.430054
O8	C24	1.310050
O9	C25	1.310464
O9	C27	1.428529
N10	C14	1.416648
N10	C17	1.469184
N11	C25	1.336094
N11	C23	1.312030
N12	C23	1.321060
N12	C24	1.323964
N13	C25	1.316508
N13	C24	1.326517
C14	C15	1.399361
C14	C16	1.388152
C15	C20	1.484012
C15	C19	1.392047
C16	C21	1.378892
C17	H30	1.087157
C17	H28	1.085600
C17	H29	1.086334
C18	H31	1.092426
C19	C22	1.384137
C19	H32	1.081004
C20	C23	1.507414
C21	H33	1.082035
C21	C22	1.384948
C22	H34	1.080888
C26	H35	1.088762
C26	H36	1.089035
C26	H37	1.085970
C27	H38	1.089165
C27	H39	1.085878
C27	H40	1.088860

Solvation input


CPCM Dielectric	-0.04644587Eh
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	-1834.32773161	Eh
Nuclear Repulsion	3076.68115646	Eh
Electronic Energy	-4911.00888807	Eh
One Electron Energy	-8643.42386561	Eh
Two Electron Energy	3732.41497754	Eh
Potential Energy	-3662.37954796	Eh
Kinetic Energy	1828.05181635	Eh
Virial Ratio	2.00343312
Dispersion correction	-0.026330950	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.78152	17.11856	0.33704
y	-7.99698	9.38426	1.38728
z	3.53323	-1.88840	1.64483
μ [Debye]			5.53599

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1834.32773161	Eh
Final Single Point Energy	-1834.35406256
CPCM Dielectric	-0.04644587	Eh
Nuclear Repulsion	3076.68115646	Eh
Dispersion correction	-0.026330950	Eh

Report data

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