triflumizole_E_CONF197_gas

Title:	triflumizole_E_CONF197_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211756
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_CONF197_gas
Cl	-4.847181	1.830185	-0.144088
F	-1.372662	-3.061893	-0.649150
F	-0.776542	-2.410028	1.314589
F	-2.846673	-2.802317	0.890885
O	2.196061	1.764649	0.348607
N	2.639782	-1.083153	-0.471026
N	0.405667	-0.776238	-0.722300
N	4.785370	-1.594500	-0.585513
C	1.465243	-0.418751	-0.137432
C	1.582832	0.648587	0.924569
C	2.348894	2.838145	1.250253
C	-0.810486	-0.140369	-0.532093
C	3.029237	3.991774	0.544535
C	-1.906846	-0.855581	-0.035248
C	-0.994757	1.186733	-0.915944
C	-3.143464	-0.242367	0.089670
C	2.739883	-2.172241	-1.313594
C	3.237982	5.173326	1.481227
C	3.920851	-0.785035	-0.071781
C	-1.725470	-2.287528	0.377038
C	-2.231683	1.795326	-0.802392
C	-3.301880	1.078561	-0.295927
C	4.061664	-2.466026	-1.361306
H	2.159869	0.256049	1.775151
H	0.581723	0.883754	1.305586
H	2.945123	2.525073	2.120728
H	1.368859	3.155239	1.636418
H	3.989381	3.655082	0.147198
H	2.424959	4.296741	-0.312984
H	-0.156263	1.738950	-1.319724
H	-3.990424	-0.784485	0.484465
H	1.872344	-2.617769	-1.765715
H	2.291594	5.544852	1.877066
H	3.868490	4.905797	2.330397
H	3.722423	6.000461	0.964572
H	4.153103	0.047047	0.572295
H	-2.360310	2.824210	-1.108831
H	4.541083	-3.261901	-1.907844

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	1.725094
F2	C20	1.333108
F3	C20	1.339579
F4	C20	1.336466
O5	C11	1.410219
O5	C10	1.397632
N6	C9	1.390056
N6	C17	1.380599
N6	C19	1.374558
N7	C12	1.385473
N7	C9	1.261970
N8	C23	1.373012
N8	C19	1.290948
C9	C10	1.510259
C10	H24	1.100249
C10	H25	1.096675
C11	C13	1.513857
C11	H26	1.100559
C11	H27	1.100064
C12	C14	1.400139
C12	C15	1.393735
C13	C18	1.522180
C13	H29	1.092472
C13	H28	1.092298
C14	C20	1.501116
C14	C16	1.385951
C15	C21	1.383208
C15	H30	1.082153
C16	C22	1.385147
C16	H31	1.080322
C17	C23	1.354877
C17	H32	1.074957
C18	H33	1.091041
C18	H34	1.090964
C18	H35	1.088930
C19	H36	1.077560
C21	C22	1.384045
C21	H37	1.081227
C23	H38	1.077944

Total SCF energy

	Value	Units
Total Energy	-1579.95804860	Eh
Nuclear Repulsion	2110.37375161	Eh
Electronic Energy	-3690.33180021	Eh
One Electron Energy	-6362.43222963	Eh
Two Electron Energy	2672.10042942	Eh
Potential Energy	-3154.91128162	Eh
Kinetic Energy	1574.95323303	Eh
Virial Ratio	2.00317776
Dispersion correction	-0.017650795	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.78187	-36.94709	-0.16522
y	32.43364	-30.82380	1.60984
z	5.05642	-4.46708	0.58934
μ [Debye]			4.37766

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.9580486	Eh
Final Single Point Energy	-1579.97569939
Nuclear Repulsion	2110.37375161	Eh
Dispersion correction	-0.017650795	Eh

Report data

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