triflumizole_E_CONF372_octanol

Title:	triflumizole_E_CONF372_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211544
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_CONF372_octanol
Cl	-5.274447	1.222207	-0.426706
F	-1.889096	-1.443229	2.406303
F	-0.714684	-2.522685	0.968656
F	0.009928	-0.663863	1.772485
O	2.233794	1.186436	0.604576
N	2.451643	-0.895903	-1.257694
N	0.184707	-0.875072	-1.191346
N	3.796004	-2.568554	-1.762697
C	1.252168	-0.233210	-0.991709
C	1.368261	1.182302	-0.490439
C	2.332823	2.448093	1.233264
C	-1.076011	-0.334842	-0.968715
C	3.329274	2.351205	2.368840
C	-1.763912	-0.548918	0.231837
C	-1.717115	0.355024	-1.994732
C	-3.055184	-0.065888	0.396352
C	3.720857	-0.361355	-1.366678
C	3.462109	3.670665	3.114327
C	2.569831	-2.236312	-1.511702
C	-1.093110	-1.295716	1.344236
C	-3.003685	0.835795	-1.834894
C	-3.665079	0.623681	-0.636721
C	4.524053	-1.405679	-1.682852
H	0.371228	1.551040	-0.225228
H	1.727847	1.822926	-1.309104
H	1.349823	2.759848	1.613732
H	2.653314	3.212629	0.511507
H	3.013517	1.565886	3.061155
H	4.302560	2.051359	1.970160
H	-1.201088	0.505665	-2.933757
H	-3.590165	-0.219767	1.323035
H	3.941429	0.681308	-1.224732
H	4.199913	3.593854	3.913292
H	3.781160	4.477973	2.451929
H	2.516996	3.971878	3.570952
H	1.719643	-2.897925	-1.484738
H	-3.482208	1.370143	-2.644468
H	5.588612	-1.387465	-1.855594

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	1.729857
F2	C20	1.335418
F3	C20	1.337804
F4	C20	1.341390
O5	C11	1.413094
O5	C10	1.395787
N6	C9	1.395941
N6	C17	1.381493
N6	C19	1.369374
N7	C12	1.389541
N7	C9	1.261473
N8	C23	1.374303
N8	C19	1.294945
C9	C10	1.506129
C10	H25	1.099961
C10	H24	1.095618
C11	C13	1.513881
C11	H26	1.099198
C11	H27	1.099165
C12	C14	1.400129
C12	C15	1.392710
C13	C18	1.521306
C13	H29	1.093681
C13	H28	1.093494
C14	C20	1.498370
C14	C16	1.388440
C15	C21	1.382733
C15	H30	1.082009
C16	C22	1.383733
C16	H31	1.081030
C17	C23	1.354881
C17	H32	1.075150
C18	H35	1.092005
C18	H34	1.091930
C18	H33	1.090229
C19	H36	1.077626
C21	C22	1.384938
C21	H37	1.081629
C23	H38	1.078637

Solvation input


CPCM Dielectric	-0.02500838Eh
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	-1579.97848515	Eh
Nuclear Repulsion	2138.58887070	Eh
Electronic Energy	-3718.56735586	Eh
One Electron Energy	-6419.20973799	Eh
Two Electron Energy	2700.64238213	Eh
Potential Energy	-3154.89607160	Eh
Kinetic Energy	1574.91758645	Eh
Virial Ratio	2.00321344
Dispersion correction	-0.017965764	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.69529	-34.95310	-0.25782
y	24.37216	-21.27488	3.09728
z	1.91940	-2.36812	-0.44873
μ [Debye]			7.98181

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97848515	Eh
Final Single Point Energy	-1579.99645092
CPCM Dielectric	-0.02500838	Eh
Nuclear Repulsion	2138.5888707	Eh
Dispersion correction	-0.017965764	Eh

Report data

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