triflumizole_E_CONF70_octanol

Title:	triflumizole_E_CONF70_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432845
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H15ClF3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triflumizole_E_CONF70_octanol
Cl	-5.089609	1.567282	-0.201517
F	-1.100234	-2.980004	-0.381317
F	-0.569282	-2.059051	1.488482
F	-2.581776	-2.730363	1.151853
O	2.366399	1.499147	1.169697
N	2.592899	-0.837829	-0.541944
N	0.368109	-0.563490	-0.870177
N	4.696834	-1.498923	-0.491928
C	1.369672	-0.290889	-0.152310
C	1.360541	0.536239	1.119339
C	2.196409	2.573257	0.262417
C	-0.899823	-0.044130	-0.644719
C	3.304113	3.580466	0.483042
C	-1.886408	-0.794930	0.005769
C	-1.240995	1.203585	-1.161987
C	-3.173917	-0.294849	0.143490
C	2.806353	-1.564138	-1.697834
C	3.309607	4.190868	1.876761
C	3.781564	-0.839463	0.143544
C	-1.539195	-2.141281	0.562290
C	-2.522229	1.705298	-1.026146
C	-3.482259	0.951040	-0.372483
C	4.101553	-1.953305	-1.644865
H	1.507924	-0.135222	1.969709
H	0.366998	0.982339	1.237603
H	1.216217	3.045596	0.416243
H	2.226253	2.216722	-0.776316
H	4.268260	3.109503	0.271987
H	3.178194	4.366635	-0.265286
H	-0.493205	1.781807	-1.688524
H	-3.938751	-0.866664	0.649891
H	2.031526	-1.729188	-2.425125
H	3.483787	3.442527	2.650070
H	4.096265	4.940722	1.968277
H	2.360728	4.683558	2.098763
H	3.916063	-0.345044	1.090179
H	-2.764972	2.677862	-1.432175
H	4.644057	-2.538431	-2.370631

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	1.729901
F2	C20	1.336614
F3	C20	1.343624
F4	C20	1.334757
O5	C11	1.416251
O5	C10	1.393369
N6	C19	1.372159
N6	C17	1.381727
N6	C9	1.395436
N7	C12	1.388603
N7	C9	1.262051
N8	C19	1.294771
N8	C23	1.374804
C9	C10	1.517009
C10	H24	1.093486
C10	H25	1.095500
C11	H27	1.098624
C11	C13	1.513325
C11	H26	1.098883
C12	C15	1.393111
C12	C14	1.400066
C13	C18	1.521537
C13	H28	1.093586
C13	H29	1.092663
C14	C16	1.388066
C14	C20	1.497643
C15	H30	1.082022
C15	C21	1.382653
C16	H31	1.080919
C16	C22	1.383308
C17	C23	1.353440
C17	H32	1.075430
C18	H33	1.090119
C18	H35	1.091971
C18	H34	1.090636
C19	H36	1.076410
C21	C22	1.384860
C21	H37	1.081510
C23	H38	1.078619

Solvation input


CPCM Dielectric	-0.02209084Eh
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	-1579.97923266	Eh
Nuclear Repulsion	2140.44576156	Eh
Electronic Energy	-3720.42499422	Eh
One Electron Energy	-6422.37712086	Eh
Two Electron Energy	2701.95212664	Eh
Potential Energy	-3154.90202393	Eh
Kinetic Energy	1574.92279127	Eh
Virial Ratio	2.00321060
Dispersion correction	-0.019153252	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.32960	-36.14161	-0.81201
y	29.17670	-27.18673	1.98996
z	1.19665	-1.42485	-0.22820
μ [Debye]			5.49368

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97923266	Eh
Final Single Point Energy	-1579.99838591
CPCM Dielectric	-0.02209084	Eh
Nuclear Repulsion	2140.44576156	Eh
Dispersion correction	-0.019153252	Eh

Report data

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