triflumizole_E_CONF145_gas

Title:	triflumizole_E_CONF145_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211790
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_CONF145_gas
Cl	-5.262859	1.168620	0.700828
F	-0.172523	-0.687974	-1.985280
F	-0.877529	-2.539520	-1.143398
F	-2.136600	-1.412468	-2.468189
O	2.424557	1.875381	0.102317
N	2.534878	-0.834590	0.974463
N	0.272463	-0.849649	0.878314
N	3.900217	-2.571019	0.936418
C	1.324049	-0.150722	0.908644
C	1.389065	1.368024	0.873628
C	2.280695	1.654821	-1.287995
C	-1.004788	-0.319429	0.817751
C	3.423895	2.332913	-2.011772
C	-1.811226	-0.550339	-0.304516
C	-1.556501	0.356606	1.904421
C	-3.116159	-0.083670	-0.337228
C	3.786122	-0.363256	1.334345
C	3.461623	3.842397	-1.821018
C	2.682533	-2.184267	0.752443
C	-1.249808	-1.303355	-1.475449
C	-2.861078	0.814866	1.876666
C	-3.635960	0.597638	0.750676
C	4.596484	-1.448696	1.308921
H	1.536067	1.736583	1.893984
H	0.410824	1.738156	0.540187
H	1.317393	2.056994	-1.633702
H	2.283769	0.581420	-1.515312
H	4.366901	1.885077	-1.688211
H	3.323401	2.094662	-3.073560
H	-0.956905	0.502793	2.793623
H	-3.738673	-0.248762	-1.204635
H	3.987255	0.667059	1.560865
H	3.596176	4.112360	-0.774767
H	4.282874	4.284710	-2.384279
H	2.537981	4.308347	-2.168621
H	1.850067	-2.797116	0.447593
H	-3.272132	1.336312	2.730019
H	5.649916	-1.487694	1.534600

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	1.724907
F2	C20	1.341329
F3	C20	1.333024
F4	C20	1.335604
O5	C11	1.415030
O5	C10	1.387291
N6	C9	1.392162
N6	C17	1.384660
N6	C19	1.375763
N7	C12	1.384258
N7	C9	1.263033
N8	C23	1.372281
N8	C19	1.290805
C9	C10	1.520540
C10	H25	1.097787
C10	H24	1.094793
C11	C13	1.513462
C11	H26	1.099640
C11	H27	1.097211
C12	C14	1.401123
C12	C15	1.393651
C13	C18	1.521957
C13	H28	1.092936
C13	H29	1.092820
C14	C20	1.501102
C14	C16	1.386254
C15	C21	1.383002
C15	H30	1.082389
C16	C22	1.384886
C16	H31	1.080358
C17	C23	1.354811
C17	H32	1.073925
C18	H35	1.091353
C18	H34	1.089659
C18	H33	1.088864
C19	H36	1.077737
C21	C22	1.384010
C21	H37	1.081241
C23	H38	1.078040

Total SCF energy

	Value	Units
Total Energy	-1579.95637888	Eh
Nuclear Repulsion	2151.64950953	Eh
Electronic Energy	-3731.60588842	Eh
One Electron Energy	-6444.98135736	Eh
Two Electron Energy	2713.37546894	Eh
Potential Energy	-3154.90777186	Eh
Kinetic Energy	1574.95139297	Eh
Virial Ratio	2.00317787
Dispersion correction	-0.019264116	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.42227	-35.64168	-0.21942
y	22.23803	-20.52032	1.71772
z	1.62379	-1.17343	0.45036
μ [Debye]			4.54799

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95637888	Eh
Final Single Point Energy	-1579.975643
Nuclear Repulsion	2151.64950953	Eh
Dispersion correction	-0.019264116	Eh

Report data

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