triafamone_CONF13_gas

Title:	triafamone_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429117
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_CONF13_gas
S	0.160386	1.494752	1.033218
F	3.257109	1.351733	-1.054539
F	0.817990	3.738094	2.126221
F	2.502266	2.459239	1.591640
O	0.366681	0.666683	2.193031
O	-1.114659	2.074306	0.674712
O	0.127152	-2.800923	1.701284
O	-4.028412	-0.103197	0.544754
O	-2.049636	-1.703374	-3.160470
N	0.719375	0.676803	-0.294314
N	-0.911634	-1.761461	-1.244382
N	-1.958312	-1.027516	0.736473
N	-3.100166	-0.886610	-1.317947
C	1.793664	-0.231817	-0.141854
C	1.600615	-1.506663	0.390536
C	3.071660	0.129388	-0.544593
C	0.339489	1.123074	-1.633003
C	1.312319	2.920103	1.189764
C	2.685701	-2.361667	0.543849
C	0.259646	-1.988915	0.827872
C	4.147264	-0.725817	-0.438552
C	3.945450	-1.979289	0.117908
C	-0.951478	-1.533788	0.051056
C	-2.997529	-0.685138	-0.009116
C	-2.044076	-1.441306	-1.872223
C	-3.958368	0.203039	1.935232
C	-3.223433	-1.396524	-3.899859
H	-0.723739	1.344973	-1.662944
H	0.532338	0.303952	-2.320940
H	0.895094	2.000499	-1.966276
H	1.407560	3.447401	0.237290
H	2.528934	-3.338627	0.979195
H	5.125229	-0.405429	-0.771272
H	4.780264	-2.658887	0.219137
H	-3.852518	-0.698097	2.538025
H	-4.898096	0.695163	2.169141
H	-3.126019	0.871051	2.149515
H	-3.013733	-1.702449	-4.921137
H	-3.448978	-0.330236	-3.873821
H	-4.089927	-1.940347	-3.524086

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	1.445735
S1	C18	1.839316
S1	O5	1.439938
S1	N10	1.656457
F2	C16	1.337372
F3	C18	1.338067
F4	C18	1.337862
O7	C20	1.199900
O8	C24	1.306961
O8	C26	1.425523
O9	C25	1.314645
O9	C27	1.420793
N10	C17	1.461355
N10	C14	1.415250
N11	C23	1.315896
N11	C25	1.333832
N12	C23	1.319023
N12	C24	1.324046
N13	C25	1.315384
N13	C24	1.328218
C14	C16	1.387783
C14	C15	1.394969
C15	C20	1.490647
C15	C19	1.389945
C16	C21	1.378240
C17	H29	1.086926
C17	H30	1.090707
C17	H28	1.086549
C18	H31	1.092850
C19	C22	1.383693
C19	H32	1.080996
C20	C23	1.509107
C21	C22	1.386207
C21	H33	1.081557
C22	H34	1.081210
C26	H35	1.089316
C26	H37	1.088560
C26	H36	1.086273
C27	H38	1.086542
C27	H40	1.089844
C27	H39	1.090192

Total SCF energy

	Value	Units
Total Energy	-1834.30205204	Eh
Nuclear Repulsion	3059.07183411	Eh
Electronic Energy	-4893.37388614	Eh
One Electron Energy	-8606.55415239	Eh
Two Electron Energy	3713.18026625	Eh
Potential Energy	-3662.42258159	Eh
Kinetic Energy	1828.12052955	Eh
Virial Ratio	2.00338135
Dispersion correction	-0.026148499	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.93262	14.59590	0.66329
y	-9.41932	9.90810	0.48879
z	-13.32510	11.55392	-1.77118
μ [Debye]			4.96526

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1834.30205204	Eh
Final Single Point Energy	-1834.32820054
Nuclear Repulsion	3059.07183411	Eh
Dispersion correction	-0.026148499	Eh

Report data

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