triflumizole_E_CONF282_octanol

Title:	triflumizole_E_CONF282_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211571
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H15ClF3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triflumizole_E_CONF282_octanol
Cl	-5.002565	1.409590	0.662976
F	-0.823102	-2.477011	-1.303604
F	-1.937398	-1.168036	-2.589283
F	0.050016	-0.630485	-1.975987
O	2.542466	1.331988	-0.322251
N	2.624711	-1.142667	0.956057
N	0.363072	-1.025232	0.884793
N	4.731208	-1.675916	1.325950
C	1.453723	-0.391459	0.855144
C	1.620795	1.098891	0.702867
C	2.883674	2.697743	-0.489458
C	-0.873992	-0.399552	0.808351
C	1.780504	3.537223	-1.111303
C	-1.648948	-0.488295	-0.354170
C	-1.406230	0.247546	1.920910
C	-2.916610	0.074536	-0.398200
C	2.707722	-2.515636	0.841082
C	1.289593	2.993566	-2.443322
C	3.885574	-0.697826	1.250890
C	-1.093450	-1.191644	-1.554471
C	-2.671815	0.804123	1.883205
C	-3.418687	0.715470	0.720839
C	4.009341	-2.816260	1.063165
H	1.952562	1.525521	1.661453
H	0.640426	1.537940	0.493038
H	3.759345	2.699276	-1.141835
H	3.192207	3.131141	0.471034
H	0.942015	3.651957	-0.418374
H	2.188925	4.542337	-1.246937
H	-0.825285	0.302582	2.832254
H	-3.516812	0.018600	-1.295370
H	1.853890	-3.124907	0.602861
H	0.551494	3.660298	-2.890296
H	2.109939	2.888249	-3.156109
H	0.820031	2.015532	-2.337759
H	4.119166	0.340469	1.416746
H	-3.065788	1.303117	2.758115
H	4.473447	-3.789725	1.046599

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C22	1.730266
F2	C20	1.337232
F3	C20	1.335530
F4	C20	1.341674
O5	C11	1.417628
O5	C10	1.398098
N6	C9	1.394887
N6	C17	1.380273
N6	C19	1.369155
N7	C12	1.388397
N7	C9	1.261771
N8	C23	1.374966
N8	C19	1.295141
C9	C10	1.507397
C10	H24	1.100441
C10	H25	1.094493
C11	C13	1.519343
C11	H27	1.097985
C11	H26	1.091970
C12	C14	1.399960
C12	C15	1.392767
C13	C18	1.520142
C13	H28	1.093791
C13	H29	1.093370
C14	C20	1.497999
C14	C16	1.387690
C15	C21	1.383078
C15	H30	1.082162
C16	C22	1.383881
C16	H31	1.080872
C17	C23	1.354218
C17	H32	1.075634
C18	H34	1.091845
C18	H33	1.090462
C18	H35	1.090038
C19	H36	1.077093
C21	C22	1.384475
C21	H37	1.081516
C23	H38	1.078565

Solvation input


CPCM Dielectric	-0.02513621Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1579.97723754	Eh
Nuclear Repulsion	2166.26720731	Eh
Electronic Energy	-3746.24444486	Eh
One Electron Energy	-6474.55582282	Eh
Two Electron Energy	2728.31137796	Eh
Potential Energy	-3154.90588354	Eh
Kinetic Energy	1574.92864600	Eh
Virial Ratio	2.00320560
Dispersion correction	-0.019148761	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.12502	-27.88196	-0.75694
y	21.45736	-19.25569	2.20167
z	3.59262	-2.56267	1.02995
μ [Debye]			6.47092

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97723754	Eh
Final Single Point Energy	-1579.9963863
CPCM Dielectric	-0.02513621	Eh
Nuclear Repulsion	2166.26720731	Eh
Dispersion correction	-0.019148761	Eh

Report data

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