triflumizole_E_CONF167_gas

Title:	triflumizole_E_CONF167_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432987
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_CONF167_gas
Cl	-5.051129	1.605660	-0.140255
F	-0.316941	-1.709290	1.566817
F	-2.342416	-2.429408	1.569395
F	-1.032671	-2.924931	-0.059029
O	2.199148	1.895246	0.120450
N	2.581045	-0.818003	-0.896931
N	0.330983	-0.606654	-1.086370
N	4.733932	-1.299088	-1.012074
C	1.385662	-0.226304	-0.507654
C	1.467713	0.801930	0.596227
C	2.009903	3.082478	0.859829
C	-0.915975	-0.067677	-0.808227
C	2.515996	3.027018	2.293100
C	-1.811211	-0.707445	0.057062
C	-1.329416	1.092176	-1.459618
C	-3.081630	-0.187369	0.259741
C	2.710593	-1.824475	-1.834252
C	3.982673	2.641721	2.413617
C	3.850943	-0.549210	-0.442942
C	-1.379764	-1.949904	0.778709
C	-2.595197	1.610571	-1.258374
C	-3.468641	0.967175	-0.397459
C	4.035631	-2.099770	-1.882322
H	1.925055	0.340588	1.483135
H	0.449161	1.090920	0.879884
H	0.946490	3.362000	0.854827
H	2.550676	3.853377	0.307221
H	2.357792	4.019801	2.723404
H	1.899693	2.351074	2.893569
H	-0.646447	1.580138	-2.141978
H	-3.775537	-0.673770	0.930013
H	1.858246	-2.233750	-2.345060
H	4.618565	3.298978	1.819272
H	4.318716	2.703789	3.447951
H	4.167024	1.620984	2.078303
H	4.060528	0.217771	0.283852
H	-2.900784	2.511986	-1.771417
H	4.535271	-2.833899	-2.493350

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	1.725713
F2	C20	1.344843
F3	C20	1.334844
F4	C20	1.331524
O5	C11	1.411388
O5	C10	1.398821
N6	C19	1.375135
N6	C17	1.381427
N6	C9	1.389455
N7	C12	1.386638
N7	C9	1.261716
N8	C23	1.373334
N8	C19	1.290697
C9	C10	1.510811
C10	H25	1.096095
C10	H24	1.099365
C11	H27	1.091832
C11	C13	1.521010
C11	H26	1.099548
C12	C15	1.393019
C12	C14	1.399813
C13	C18	1.521223
C13	H28	1.093530
C13	H29	1.094209
C14	C16	1.387632
C14	C20	1.500208
C15	H30	1.081743
C15	C21	1.382546
C16	H31	1.080443
C16	C22	1.383713
C17	H32	1.074675
C17	C23	1.354187
C18	H34	1.089323
C18	H33	1.090684
C18	H35	1.090103
C19	H36	1.077226
C21	C22	1.384932
C21	H37	1.081270
C23	H38	1.077934

Total SCF energy

	Value	Units
Total Energy	-1579.95557042	Eh
Nuclear Repulsion	2145.52378962	Eh
Electronic Energy	-3725.47936004	Eh
One Electron Energy	-6432.67036140	Eh
Two Electron Energy	2707.19100136	Eh
Potential Energy	-3154.90622679	Eh
Kinetic Energy	1574.95065638	Eh
Virial Ratio	2.00317782
Dispersion correction	-0.019020174	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.77151	-35.26091	-0.48940
y	24.19524	-22.71134	1.48390
z	5.53183	-5.07318	0.45865
μ [Debye]			4.13919

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95557042	Eh
Final Single Point Energy	-1579.97459059
Nuclear Repulsion	2145.52378962	Eh
Dispersion correction	-0.019020174	Eh

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