triflumizole_E_CONF149_octanol

Title:	triflumizole_E_CONF149_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211637
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_CONF149_octanol
Cl	-4.705365	1.856248	-0.342024
F	-0.874698	-2.826311	-0.061617
F	-0.266336	-1.704914	1.667259
F	-2.308854	-2.329074	1.455813
O	0.870049	1.174308	1.259289
N	2.783155	-1.219386	-0.753753
N	0.624748	-0.582945	-0.979961
N	4.795309	-2.120769	-0.820287
C	1.685773	-0.465656	-0.316831
C	1.944323	0.363005	0.925874
C	0.963276	2.511829	0.793461
C	-0.598185	0.021415	-0.745672
C	1.807892	3.391370	1.698712
C	-1.574764	-0.583060	0.057098
C	-0.941847	1.169057	-1.458603
C	-2.834416	-0.012841	0.181417
C	2.800976	-2.060288	-1.847482
C	1.873454	4.816900	1.171719
C	4.021812	-1.303911	-0.177656
C	-1.259909	-1.856622	0.777079
C	-2.193249	1.740766	-1.333259
C	-3.133051	1.149371	-0.505177
C	4.044586	-2.597330	-1.867704
H	2.866293	0.936111	0.772811
H	2.144167	-0.321792	1.755935
H	-0.059832	2.891616	0.757012
H	1.352209	2.543358	-0.232334
H	1.383056	3.383198	2.705764
H	2.821661	2.987849	1.781149
H	-0.213328	1.618942	-2.119738
H	-3.587851	-0.468754	0.808107
H	1.946496	-2.189230	-2.487434
H	2.464934	5.452584	1.830798
H	2.331229	4.857094	0.181486
H	0.879672	5.261884	1.093745
H	4.297163	-0.755102	0.708437
H	-2.430277	2.639871	-1.885786
H	4.445823	-3.302667	-2.578165

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	1.731608
F2	C20	1.338692
F3	C20	1.342618
F4	C20	1.335731
O5	C11	1.419383
O5	C10	1.386882
N6	C9	1.401163
N6	C17	1.379738
N6	C19	1.368687
N7	C12	1.384091
N7	C9	1.256691
N8	C23	1.373964
N8	C19	1.295581
C9	C10	1.515864
C10	H24	1.096315
C10	H25	1.094480
C11	C13	1.518699
C11	H27	1.097506
C11	H26	1.091933
C12	C14	1.401262
C12	C15	1.394079
C13	C18	1.521235
C13	H29	1.094236
C13	H28	1.093026
C14	C20	1.496485
C14	C16	1.388282
C15	C21	1.381510
C15	H30	1.081774
C16	C22	1.382509
C16	H31	1.080861
C17	C23	1.354765
C17	H32	1.075314
C18	H34	1.091666
C18	H35	1.091647
C18	H33	1.090105
C19	H36	1.078040
C21	C22	1.385170
C21	H37	1.081600
C23	H38	1.078539

Solvation input


CPCM Dielectric	-0.02579684Eh
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	-1579.97596027	Eh
Nuclear Repulsion	2175.86456170	Eh
Electronic Energy	-3755.84052197	Eh
One Electron Energy	-6493.73922092	Eh
Two Electron Energy	2737.89869895	Eh
Potential Energy	-3154.89819419	Eh
Kinetic Energy	1574.92223392	Eh
Virial Ratio	2.00320887
Dispersion correction	-0.019575416	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.03289	-28.53847	0.49442
y	27.80156	-25.63280	2.16877
z	0.47771	-0.58217	-0.10445
μ [Debye]			5.66024

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97596027	Eh
Final Single Point Energy	-1579.99553569
CPCM Dielectric	-0.02579684	Eh
Nuclear Repulsion	2175.8645617	Eh
Dispersion correction	-0.019575416	Eh

Report data

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