triflumizole_E_CONF196_gas

Title:	triflumizole_E_CONF196_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211757
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_CONF196_gas
Cl	-4.735762	1.968670	0.054095
F	-2.826668	-2.748493	0.863089
F	-1.365292	-2.972719	-0.694378
F	-0.747229	-2.411439	1.290699
O	2.278287	1.704637	0.560309
N	2.681154	-1.090345	-0.448460
N	0.454929	-0.719439	-0.692145
N	4.818276	-1.630951	-0.585683
C	1.517568	-0.427758	-0.076966
C	1.645415	0.562069	1.056029
C	2.378370	2.739216	1.513786
C	-0.746928	-0.069835	-0.460970
C	3.020998	3.950266	0.871653
C	-1.854586	-0.783020	0.012423
C	-0.903798	1.278335	-0.778180
C	-3.076758	-0.149639	0.175721
C	2.767407	-2.123314	-1.360412
C	2.228328	4.505887	-0.302647
C	3.964668	-0.842502	-0.023251
C	-1.699058	-2.234117	0.363756
C	-2.125532	1.908124	-0.624711
C	-3.208068	1.191070	-0.145223
C	4.083915	-2.438002	-1.419537
H	2.208763	0.105519	1.883324
H	0.644739	0.787737	1.443663
H	2.972865	2.406573	2.377396
H	1.379281	3.001273	1.894369
H	3.122584	4.713547	1.646745
H	4.035833	3.697996	0.555869
H	-0.056010	1.830809	-1.161668
H	-3.932476	-0.690997	0.552249
H	1.894809	-2.521865	-1.845569
H	2.688894	5.415422	-0.686765
H	2.176623	3.792913	-1.123961
H	1.207011	4.754660	-0.008535
H	4.206747	-0.057344	0.674043
H	-2.233134	2.953583	-0.878393
H	4.553237	-3.204700	-2.014370

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	1.725757
F2	C20	1.336196
F3	C20	1.332884
F4	C20	1.340390
O5	C11	1.410492
O5	C10	1.397042
N6	C9	1.389590
N6	C17	1.380623
N6	C19	1.374641
N7	C12	1.385600
N7	C9	1.262032
N8	C23	1.373292
N8	C19	1.290980
C9	C10	1.509894
C10	H24	1.100098
C10	H25	1.096603
C11	C13	1.513918
C11	H27	1.100771
C11	H26	1.099954
C12	C14	1.399871
C12	C15	1.393841
C13	C18	1.521848
C13	H28	1.092559
C13	H29	1.092360
C14	C20	1.501102
C14	C16	1.386197
C15	C21	1.383048
C15	H30	1.082144
C16	C22	1.384828
C16	H31	1.080322
C17	C23	1.354887
C17	H32	1.075010
C18	H35	1.091549
C18	H33	1.089459
C18	H34	1.088835
C19	H36	1.077634
C21	C22	1.384182
C21	H37	1.081165
C23	H38	1.077922

Total SCF energy

	Value	Units
Total Energy	-1579.95797915	Eh
Nuclear Repulsion	2131.83729194	Eh
Electronic Energy	-3711.79527109	Eh
One Electron Energy	-6405.35233807	Eh
Two Electron Energy	2693.55706698	Eh
Potential Energy	-3154.91342853	Eh
Kinetic Energy	1574.95544938	Eh
Virial Ratio	2.00317630
Dispersion correction	-0.018495252	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.13469	-34.30570	-0.17101
y	30.02969	-28.49893	1.53076
z	1.58063	-0.93129	0.64934
μ [Debye]			4.24876

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95797915	Eh
Final Single Point Energy	-1579.9764744
Nuclear Repulsion	2131.83729194	Eh
Dispersion correction	-0.018495252	Eh

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