triflumizole_E_CONF52_gas

Title:	triflumizole_E_CONF52_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211685
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_CONF52_gas
Cl	-4.454323	1.901778	0.858696
F	-1.908937	-1.148525	-2.411077
F	0.152703	-0.695691	-2.013037
F	-0.745665	-2.455798	-1.165854
O	1.171266	1.507178	0.051703
N	2.814776	-1.650751	0.683369
N	0.637566	-1.069290	0.917819
N	4.813496	-2.587873	0.574012
C	1.785111	-0.714365	0.552080
C	2.213197	0.608457	-0.044329
C	1.257900	2.616165	-0.810931
C	-0.531845	-0.328042	0.860693
C	-0.001400	3.444595	-0.666126
C	-1.378962	-0.382860	-0.250717
C	-0.948339	0.383951	1.982850
C	-2.584690	0.306039	-0.245486
C	2.676235	-2.933914	1.170333
C	0.021488	4.660994	-1.579824
C	4.136934	-1.513275	0.338247
C	-0.975367	-1.174599	-1.456886
C	-2.144959	1.070912	1.987579
C	-2.958402	1.037207	0.866007
C	3.913163	-3.482878	1.093543
H	2.514696	0.423023	-1.087284
H	3.109485	0.968574	0.483290
H	1.370861	2.280571	-1.852413
H	2.142284	3.225618	-0.573258
H	-0.867238	2.818028	-0.892140
H	-0.108316	3.758636	0.374544
H	-0.311029	0.403406	2.856057
H	-3.239094	0.277113	-1.104741
H	1.727398	-3.309129	1.507580
H	0.857819	5.322469	-1.348503
H	0.108352	4.373404	-2.628668
H	-0.892893	5.243242	-1.476784
H	4.544343	-0.607667	-0.082472
H	-2.445004	1.632218	2.861609
H	4.212845	-4.476630	1.383775

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	1.727807
F2	C20	1.335183
F3	C20	1.345808
F4	C20	1.333767
O5	C11	1.407656
O5	C10	1.379327
N6	C9	1.397950
N6	C17	1.379433
N6	C19	1.373357
N7	C12	1.385725
N7	C9	1.255626
N8	C23	1.371695
N8	C19	1.291543
C9	C10	1.512884
C10	H24	1.101382
C10	H25	1.100635
C11	C13	1.514299
C11	H26	1.100031
C11	H27	1.100026
C12	C14	1.398515
C12	C15	1.392709
C13	C18	1.521511
C13	H28	1.092403
C13	H29	1.092267
C14	C20	1.498193
C14	C16	1.388665
C15	C21	1.379796
C15	H30	1.081218
C16	C22	1.381913
C16	H31	1.080463
C17	C23	1.355452
C17	H32	1.074622
C18	H33	1.091104
C18	H34	1.091021
C18	H35	1.088909
C19	H36	1.078477
C21	C22	1.385911
C21	H37	1.081212
C23	H38	1.077769

Total SCF energy

	Value	Units
Total Energy	-1579.95414405	Eh
Nuclear Repulsion	2195.48882078	Eh
Electronic Energy	-3775.44296483	Eh
One Electron Energy	-6533.01916016	Eh
Two Electron Energy	2757.57619533	Eh
Potential Energy	-3154.91218535	Eh
Kinetic Energy	1574.95804131	Eh
Virial Ratio	2.00317221
Dispersion correction	-0.020062815	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.42140	-20.24059	0.18080
y	22.34128	-20.94214	1.39914
z	2.57059	-2.34993	0.22066
μ [Debye]			3.62950

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95414405	Eh
Final Single Point Energy	-1579.97420686
Nuclear Repulsion	2195.48882078	Eh
Dispersion correction	-0.020062815	Eh

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