triflumizole_E_CONF124_gas

Title:	triflumizole_E_CONF124_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432995
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_CONF124_gas
Cl	-5.010495	1.628256	0.452331
F	-2.606071	-2.610253	-1.210280
F	-0.596559	-1.942891	-1.579946
F	-1.074333	-2.964187	0.253140
O	2.311693	1.544196	-1.190437
N	2.636921	-0.901441	0.375400
N	0.438589	-0.591770	0.841511
N	4.106519	-2.126953	1.480429
C	1.405272	-0.328858	0.073296
C	1.347676	0.539675	-1.171567
C	2.125435	2.545782	-0.213778
C	-0.831217	-0.056873	0.687379
C	3.180015	3.616589	-0.396378
C	-1.844303	-0.754874	0.018979
C	-1.147529	1.157694	1.292714
C	-3.127316	-0.230690	-0.050867
C	3.822167	-0.841635	-0.338856
C	3.102866	4.325704	-1.740786
C	2.887807	-1.702190	1.465489
C	-1.533714	-2.074155	-0.624310
C	-2.424408	1.682136	1.220950
C	-3.411935	0.984932	0.545447
C	4.699694	-1.599718	0.360674
H	0.334097	0.947767	-1.261585
H	1.519059	-0.093595	-2.046113
H	2.200296	2.122963	0.798588
H	1.120244	2.983046	-0.308650
H	3.055228	4.339805	0.413504
H	4.168509	3.171884	-0.257246
H	-0.376692	1.686813	1.837094
H	-3.911701	-0.762962	-0.569203
H	3.941399	-0.266746	-1.238014
H	2.127596	4.793628	-1.885643
H	3.855901	5.110192	-1.809896
H	3.266326	3.636687	-2.567809
H	2.120565	-1.925028	2.188298
H	-2.650789	2.628036	1.693333
H	5.732634	-1.797275	0.123930

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	1.725668
F2	C20	1.334433
F3	C20	1.344890
F4	C20	1.331580
O5	C11	1.411286
O5	C10	1.392389
N6	C19	1.375659
N6	C17	1.385116
N6	C9	1.391430
N7	C12	1.386463
N7	C9	1.262439
N8	C23	1.372474
N8	C19	1.290700
C9	C10	1.518997
C10	H25	1.093267
C10	H24	1.096351
C11	H26	1.099666
C11	C13	1.513971
C11	H27	1.100277
C12	C15	1.393433
C12	C14	1.400110
C13	H28	1.092942
C13	H29	1.092813
C13	C18	1.521916
C14	C16	1.387721
C14	C20	1.500263
C15	H30	1.081899
C15	C21	1.382248
C16	H31	1.080391
C16	C22	1.383595
C17	C23	1.354284
C17	H32	1.073871
C18	H35	1.088775
C18	H33	1.091370
C18	H34	1.089614
C19	H36	1.077390
C21	C22	1.384777
C21	H37	1.081259
C23	H38	1.077980

Total SCF energy

	Value	Units
Total Energy	-1579.95736095	Eh
Nuclear Repulsion	2145.65543868	Eh
Electronic Energy	-3725.61279963	Eh
One Electron Energy	-6432.81065519	Eh
Two Electron Energy	2707.19785556	Eh
Potential Energy	-3154.90837185	Eh
Kinetic Energy	1574.95101089	Eh
Virial Ratio	2.00317873
Dispersion correction	-0.019324442	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.49575	-35.63168	-0.13593
y	29.62986	-27.86439	1.76547
z	-2.70765	2.24261	-0.46504
μ [Debye]			4.65339

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95736095	Eh
Final Single Point Energy	-1579.97668539
Nuclear Repulsion	2145.65543868	Eh
Dispersion correction	-0.019324442	Eh

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