triafamone_CONF3_octanol

Title:	triafamone_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429106
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_CONF3_octanol
S	0.600254	1.266942	-1.159007
F	2.699916	1.631994	1.979368
F	1.302619	3.653376	-0.461535
F	2.954063	2.281450	-0.865539
O	-0.709724	1.799387	-1.470010
O	1.209758	0.210995	-1.940675
O	0.705939	-2.962259	-1.088031
O	-3.548798	-0.521624	-2.145034
O	-3.117639	-0.930867	2.308023
N	0.610350	0.792398	0.415155
N	-1.364897	-1.416851	1.030527
N	-1.567180	-1.284996	-1.312912
N	-3.392397	-0.711862	0.058969
C	1.610996	-0.109496	0.853463
C	1.575207	-1.465471	0.514298
C	2.653678	0.338870	1.652551
C	-0.205689	1.509646	1.401985
C	1.747501	2.690349	-1.281530
C	2.590672	-2.314619	0.941704
C	0.504217	-2.038575	-0.340627
C	3.643332	-0.502389	2.115813
C	3.608657	-1.837913	1.749748
C	-0.905642	-1.521117	-0.194581
C	-2.804524	-0.853323	-1.121508
C	-2.638341	-1.019618	1.092607
C	-2.988936	-0.594902	-3.457683
C	-4.465873	-0.496683	2.484361
H	-1.200873	1.689598	1.004573
H	0.231575	2.457045	1.708246
H	-0.306449	0.869895	2.273809
H	1.792264	3.048885	-2.312945
H	2.569017	-3.359391	0.663562
H	4.436710	-0.109731	2.738556
H	4.383821	-2.507559	2.096042
H	-2.125517	0.062181	-3.558014
H	-3.776216	-0.261977	-4.128546
H	-2.702479	-1.614187	-3.714068
H	-4.612625	0.513177	2.101761
H	-4.636656	-0.504417	3.557298
H	-5.170235	-1.172949	2.000859

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	1.832287
S1	O6	1.448283
S1	N10	1.644165
S1	O5	1.447848
F2	C16	1.334585
F3	C18	1.340796
F4	C18	1.340164
O7	C20	1.205196
O8	C26	1.428938
O8	C24	1.308271
O9	C25	1.309519
O9	C27	1.427356
N10	C14	1.416622
N10	C17	1.467719
N11	C25	1.335405
N11	C23	1.312508
N12	C23	1.320625
N12	C24	1.324386
N13	C25	1.315949
N13	C24	1.326323
C14	C16	1.388078
C14	C15	1.398207
C15	C19	1.391006
C15	C20	1.485384
C16	C21	1.379037
C17	H29	1.087456
C17	H30	1.086053
C17	H28	1.086605
C18	H31	1.092872
C19	C22	1.384369
C19	H32	1.081379
C20	C23	1.508905
C21	C22	1.385219
C21	H33	1.082330
C22	H34	1.081307
C26	H37	1.089373
C26	H35	1.089641
C26	H36	1.086603
C27	H38	1.089833
C27	H39	1.086472
C27	H40	1.089603

Solvation input


CPCM Dielectric	-0.03903360Eh
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	-1834.32844823	Eh
Nuclear Repulsion	3070.26428910	Eh
Electronic Energy	-4904.59273733	Eh
One Electron Energy	-8630.41268901	Eh
Two Electron Energy	3725.81995168	Eh
Potential Energy	-3662.39222147	Eh
Kinetic Energy	1828.06377324	Eh
Virial Ratio	2.00342695
Dispersion correction	-0.026078476	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.47098	17.64084	0.16986
y	-8.15652	9.37462	1.21810
z	3.75629	-2.21033	1.54597
μ [Debye]			5.02135

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1834.32844823	Eh
Final Single Point Energy	-1834.3545267
CPCM Dielectric	-0.0390336	Eh
Nuclear Repulsion	3070.2642891	Eh
Dispersion correction	-0.026078476	Eh

Report data

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