triafamone_CONF16_water

Title:	triafamone_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429101
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_CONF16_water
S	0.611304	1.333658	-0.935415
F	2.856172	1.366808	2.035191
F	1.765341	3.288121	-2.119726
F	1.307951	3.645274	-0.017302
O	-0.706333	1.901892	-1.138275
O	1.182154	0.381734	-1.868276
O	0.650626	-2.969712	-1.244263
O	-3.506459	-0.294097	-2.077423
O	-3.065744	-1.041432	2.333500
N	0.658656	0.664978	0.564619
N	-1.354006	-1.532731	1.005577
N	-1.556725	-1.206216	-1.319640
N	-3.341029	-0.635831	0.107800
C	1.671543	-0.279056	0.866987
C	1.596510	-1.606016	0.430198
C	2.762426	0.095021	1.639081
C	-0.097734	1.282951	1.662004
C	1.784117	2.747657	-0.892116
C	2.611944	-2.500157	0.755304
C	0.488658	-2.095898	-0.426703
C	3.753715	-0.792601	2.001665
C	3.670790	-2.100314	1.553241
C	-0.900812	-1.548956	-0.225449
C	-2.768715	-0.727555	-1.085674
C	-2.600901	-1.063673	1.108657
C	-2.970247	-0.318716	-3.402796
C	-4.375176	-0.520966	2.569711
H	0.371868	2.185608	2.046453
H	-0.166574	0.555574	2.465276
H	-1.107345	1.517299	1.336500
H	2.791827	2.428553	-0.624364
H	2.558047	-3.523374	0.410309
H	4.581553	-0.457320	2.612511
H	4.442717	-2.807436	1.822349
H	-3.741050	0.110368	-4.035988
H	-2.761433	-1.336574	-3.728250
H	-2.065277	0.282669	-3.475526
H	-5.135395	-1.104971	2.053197
H	-4.446947	0.522707	2.266726
H	-4.529150	-0.596392	3.642015

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	1.449917
S1	C18	1.837596
S1	N10	1.643009
S1	O5	1.449210
F2	C16	1.335340
F3	C18	1.341447
F4	C18	1.340802
O7	C20	1.207555
O8	C26	1.429945
O8	C24	1.309854
O9	C27	1.428738
O9	C25	1.310273
N10	C14	1.417239
N10	C17	1.469105
N11	C25	1.336184
N11	C23	1.311897
N12	C23	1.320964
N12	C24	1.323925
N13	C24	1.326777
N13	C25	1.316265
C14	C16	1.387836
C14	C15	1.399013
C15	C19	1.391506
C15	C20	1.483779
C16	C21	1.379128
C17	H28	1.087712
C17	H29	1.085846
C17	H30	1.086364
C18	H31	1.090412
C19	C22	1.384822
C19	H32	1.081157
C20	C23	1.506743
C21	C22	1.384945
C21	H33	1.082064
C22	H34	1.080885
C26	H37	1.089002
C26	H35	1.085902
C26	H36	1.088834
C27	H39	1.089130
C27	H40	1.085925
C27	H38	1.088936

Solvation input


CPCM Dielectric	-0.04885584Eh
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	-1834.32809038	Eh
Nuclear Repulsion	3053.04118180	Eh
Electronic Energy	-4887.36927218	Eh
One Electron Energy	-8595.53143199	Eh
Two Electron Energy	3708.16215981	Eh
Potential Energy	-3662.36288932	Eh
Kinetic Energy	1828.03479893	Eh
Virial Ratio	2.00344265
Dispersion correction	-0.026025669	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.56565	15.63871	1.07306
y	-10.20185	10.75043	0.54858
z	6.55820	-3.83139	2.72681
μ [Debye]			7.57776

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1834.32809038	Eh
Final Single Point Energy	-1834.35411605
CPCM Dielectric	-0.04885584	Eh
Nuclear Repulsion	3053.0411818	Eh
Dispersion correction	-0.026025669	Eh

Report data

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