triflumizole_E_CONF305_octanol

Title:	triflumizole_E_CONF305_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211565
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_CONF305_octanol
Cl	-5.281215	1.242286	-0.483847
F	-0.027529	-0.806553	1.656878
F	-1.930381	-1.691641	2.115260
F	-0.687916	-2.554978	0.592309
O	2.178191	1.272024	0.815202
N	2.527117	-0.602894	-1.267875
N	0.261278	-0.607596	-1.274194
N	4.684263	-0.909663	-1.604602
C	1.313673	0.021266	-0.979021
C	1.399032	1.381871	-0.337375
C	2.387924	2.512136	1.460362
C	-1.015681	-0.115266	-1.039974
C	3.199593	2.287162	2.717289
C	-1.749234	-0.515106	0.083912
C	-1.628258	0.708627	-1.981055
C	-3.060290	-0.092319	0.254093
C	2.676405	-1.907259	-1.695460
C	2.508551	1.399067	3.741214
C	3.782919	-0.056595	-1.235136
C	-1.102400	-1.393675	1.110589
C	-2.934372	1.131600	-1.814528
C	-3.643853	0.725778	-0.696754
C	4.006328	-2.071498	-1.889520
H	0.387273	1.739338	-0.114968
H	1.825085	2.091655	-1.062453
H	1.424912	2.978908	1.710988
H	2.913995	3.204408	0.788763
H	4.174828	1.870449	2.450250
H	3.396801	3.269960	3.152840
H	-1.075625	1.011026	-2.860708
H	-3.630873	-0.393301	1.121354
H	1.840318	-2.574296	-1.808730
H	1.548805	1.820360	4.047589
H	2.320540	0.398542	3.351921
H	3.119668	1.291748	4.638203
H	3.973756	0.963084	-0.945868
H	-3.390864	1.772169	-2.556746
H	4.519914	-2.961564	-2.217231

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	1.730047
F2	C20	1.341079
F3	C20	1.335552
F4	C20	1.337548
O5	C11	1.413541
O5	C10	1.395560
N6	C9	1.394797
N6	C17	1.380755
N6	C19	1.369873
N7	C12	1.388478
N7	C9	1.261003
N8	C23	1.375004
N8	C19	1.294856
C9	C10	1.506732
C10	H25	1.100478
C10	H24	1.095858
C11	C13	1.513038
C11	H26	1.099128
C11	H27	1.098652
C12	C14	1.400390
C12	C15	1.392725
C13	C18	1.521405
C13	H28	1.093637
C13	H29	1.092926
C14	C20	1.498113
C14	C16	1.388012
C15	C21	1.382957
C15	H30	1.081960
C16	C22	1.383452
C16	H31	1.080878
C17	C23	1.354005
C17	H32	1.075551
C18	H33	1.092001
C18	H35	1.090674
C18	H34	1.089930
C19	H36	1.076959
C21	C22	1.384729
C21	H37	1.081481
C23	H38	1.078602

Solvation input


CPCM Dielectric	-0.02415682Eh
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	-1579.97885669	Eh
Nuclear Repulsion	2157.02123505	Eh
Electronic Energy	-3737.00009175	Eh
One Electron Energy	-6456.19610622	Eh
Two Electron Energy	2719.19601448	Eh
Potential Energy	-3154.90681780	Eh
Kinetic Energy	1574.92796111	Eh
Virial Ratio	2.00320706
Dispersion correction	-0.018493604	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.53840	-32.31404	-0.77564
y	18.38281	-16.18900	2.19381
z	5.60828	-6.02667	-0.41839
μ [Debye]			6.00933

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97885669	Eh
Final Single Point Energy	-1579.9973503
CPCM Dielectric	-0.02415682	Eh
Nuclear Repulsion	2157.02123505	Eh
Dispersion correction	-0.018493604	Eh

Report data

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