triflumizole_E_CONF47_octanol

Title:	triflumizole_E_CONF47_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211533
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_CONF47_octanol
Cl	-5.341413	0.670101	0.967815
F	-0.110003	0.153264	-2.014005
F	-0.674942	-1.916919	-1.861543
F	-2.005747	-0.503824	-2.776045
O	2.350627	1.966008	0.931051
N	2.566976	-0.883791	0.929403
N	0.318829	-0.953427	0.661138
N	4.070215	-2.397820	0.375624
C	1.320514	-0.256497	0.987632
C	1.302623	1.194104	1.429019
C	2.245473	2.381051	-0.423051
C	-0.988301	-0.493635	0.723266
C	2.940654	1.460478	-1.412433
C	-1.766241	-0.391621	-0.437269
C	-1.592132	-0.240726	1.953673
C	-3.101639	-0.023683	-0.358969
C	3.739675	-0.521644	1.561211
C	2.908596	2.048971	-2.815198
C	2.837170	-2.029188	0.229993
C	-1.142658	-0.667608	-1.770649
C	-2.925525	0.116146	2.036891
C	-3.672583	0.225261	0.876891
C	4.642791	-1.470110	1.211983
H	1.367631	1.224924	2.520940
H	0.328259	1.620031	1.162967
H	2.712394	3.368370	-0.468255
H	1.192308	2.517636	-0.699873
H	3.975707	1.308164	-1.096678
H	2.471682	0.475638	-1.431838
H	-1.014978	-0.348720	2.862643
H	-3.704371	0.068368	-1.251179
H	3.831103	0.338863	2.198780
H	3.410900	3.017197	-2.856667
H	3.408810	1.389998	-3.524958
H	1.886184	2.192735	-3.169410
H	2.087558	-2.516809	-0.371843
H	-3.372174	0.304081	3.003499
H	5.674901	-1.538678	1.517405

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	1.729492
F2	C20	1.341428
F3	C20	1.337086
F4	C20	1.335129
O5	C11	1.420180
O5	C10	1.393600
N6	C9	1.396623
N6	C17	1.380418
N6	C19	1.368983
N7	C12	1.387032
N7	C9	1.263203
N8	C23	1.374040
N8	C19	1.295183
C9	C10	1.516373
C10	H25	1.096167
C10	H24	1.094289
C11	C13	1.519739
C11	H27	1.097471
C11	H26	1.093095
C12	C14	1.400871
C12	C15	1.393727
C13	C18	1.521546
C13	H28	1.092811
C13	H29	1.090973
C14	C20	1.497640
C14	C16	1.387371
C15	C21	1.382830
C15	H30	1.082126
C16	C22	1.383944
C16	H31	1.080647
C17	C23	1.355421
C17	H32	1.074861
C18	H33	1.091554
C18	H35	1.091540
C18	H34	1.090054
C19	H36	1.077914
C21	C22	1.384053
C21	H37	1.081271
C23	H38	1.078534

Solvation input


CPCM Dielectric	-0.02346638Eh
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	-1579.97495131	Eh
Nuclear Repulsion	2183.39214835	Eh
Electronic Energy	-3763.36709966	Eh
One Electron Energy	-6508.49590607	Eh
Two Electron Energy	2745.12880641	Eh
Potential Energy	-3154.89911619	Eh
Kinetic Energy	1574.92416489	Eh
Virial Ratio	2.00320700
Dispersion correction	-0.020819700	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.63750	-33.31112	-0.67362
y	14.30932	-12.37298	1.93634
z	3.54719	-2.16216	1.38503
μ [Debye]			6.28882

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97495131	Eh
Final Single Point Energy	-1579.99577101
CPCM Dielectric	-0.02346638	Eh
Nuclear Repulsion	2183.39214835	Eh
Dispersion correction	-0.020819700	Eh

Report data

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