triflumizole_E_CONF377_octanol

Title:	triflumizole_E_CONF377_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211540
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_CONF377_octanol
Cl	-5.306810	1.151685	-0.533902
F	-0.791024	-2.668956	0.748195
F	-0.105920	-0.892688	1.749653
F	-2.029215	-1.723306	2.224934
O	2.205751	1.285713	0.743698
N	2.494275	-0.772236	-1.122498
N	0.226867	-0.784919	-1.161778
N	3.888313	-2.415333	-1.587647
C	1.274411	-0.135102	-0.893547
C	1.341344	1.268043	-0.351649
C	2.367771	2.578947	1.290381
C	-1.050404	-0.274068	-0.970200
C	3.445253	2.543423	2.352553
C	-1.808778	-0.630812	0.151352
C	-1.634249	0.529705	-1.946047
C	-3.117377	-0.188069	0.284499
C	3.751634	-0.207703	-1.212537
C	3.612458	3.904038	3.012108
C	2.649895	-2.111431	-1.363648
C	-1.187748	-1.480910	1.216923
C	-2.937632	0.973598	-1.816251
C	-3.672694	0.608732	-0.700948
C	4.585927	-1.233869	-1.505712
H	0.331487	1.596729	-0.080999
H	1.679367	1.938968	-1.156318
H	1.419297	2.929885	1.720462
H	2.643836	3.292998	0.501608
H	3.191277	1.794670	3.107496
H	4.389984	2.231311	1.899303
H	-1.061578	0.800073	-2.823419
H	-3.707720	-0.455967	1.149439
H	3.942906	0.841617	-1.078643
H	4.408090	3.883877	3.756918
H	3.867960	4.675709	2.283166
H	2.698122	4.218720	3.518591
H	1.816139	-2.793982	-1.342475
H	-3.371639	1.599155	-2.584305
H	5.652421	-1.191295	-1.660409

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	1.730040
F2	C20	1.337367
F3	C20	1.341700
F4	C20	1.335256
O5	C11	1.413353
O5	C10	1.395456
N6	C9	1.395144
N6	C17	1.381215
N6	C19	1.369604
N7	C12	1.388918
N7	C9	1.261570
N8	C23	1.374495
N8	C19	1.294686
C9	C10	1.505639
C10	H25	1.100860
C10	H24	1.095946
C11	C13	1.513420
C11	H27	1.099201
C11	H26	1.098968
C12	C14	1.400099
C12	C15	1.392553
C13	C18	1.521264
C13	H29	1.093328
C13	H28	1.093194
C14	C20	1.497927
C14	C16	1.387869
C15	C21	1.383002
C15	H30	1.082050
C16	C22	1.383609
C16	H31	1.080923
C17	C23	1.354627
C17	H32	1.074981
C18	H34	1.091840
C18	H35	1.091586
C18	H33	1.090036
C19	H36	1.077717
C21	C22	1.384682
C21	H37	1.081476
C23	H38	1.078496

Solvation input


CPCM Dielectric	-0.02547367Eh
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	-1579.97860346	Eh
Nuclear Repulsion	2130.51553809	Eh
Electronic Energy	-3710.49414155	Eh
One Electron Energy	-6403.04506474	Eh
Two Electron Energy	2692.55092318	Eh
Potential Energy	-3154.90692318	Eh
Kinetic Energy	1574.92831971	Eh
Virial Ratio	2.00320668
Dispersion correction	-0.017846727	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.96900	-36.20679	-0.23780
y	27.00617	-23.78476	3.22141
z	2.91415	-3.32346	-0.40931
μ [Debye]			8.27610

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97860346	Eh
Final Single Point Energy	-1579.99645019
CPCM Dielectric	-0.02547367	Eh
Nuclear Repulsion	2130.51553809	Eh
Dispersion correction	-0.017846727	Eh

Report data

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