triflumizole_E_CONF172_gas

Title:	triflumizole_E_CONF172_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432983
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_CONF172_gas
Cl	-4.647656	2.000933	-0.054545
F	-0.639801	-2.300401	1.395989
F	-2.740028	-2.642971	1.093768
F	-1.355162	-3.020779	-0.503047
O	2.417945	1.734510	0.006581
N	2.716198	-1.183407	-0.626548
N	0.484323	-0.804372	-0.771284
N	4.830207	-1.791179	-0.825440
C	1.589233	-0.448816	-0.275909
C	1.806019	0.684110	0.699520
C	2.747878	2.846670	0.811153
C	-0.698545	-0.117277	-0.553792
C	1.555198	3.700146	1.215147
C	-1.789040	-0.772022	0.032101
C	-0.863026	1.195454	-0.992528
C	-2.997840	-0.113285	0.191016
C	2.722988	-2.342707	-1.376154
C	1.999642	4.920436	2.009825
C	4.029866	-0.906183	-0.332466
C	-1.630806	-2.189277	0.501872
C	-2.073023	1.849286	-0.844585
C	-3.136200	1.192930	-0.249116
C	4.027499	-2.694598	-1.477010
H	2.427398	0.332272	1.536615
H	0.836503	0.965765	1.123000
H	3.442180	3.444805	0.217142
H	3.293860	2.521331	1.709707
H	1.017664	4.012265	0.316382
H	0.848353	3.119000	1.813559
H	-0.031253	1.701043	-1.465219
H	-3.839052	-0.608544	0.653924
H	1.812420	-2.788451	-1.733501
H	2.517313	4.634321	2.926711
H	2.678669	5.548655	1.431420
H	1.147659	5.535683	2.295147
H	4.332594	-0.032202	0.220229
H	-2.186505	2.866130	-1.194349
H	4.441925	-3.553609	-1.979287

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	1.724884
F2	C20	1.339360
F3	C20	1.336620
F4	C20	1.333131
O5	C11	1.411769
O5	C10	1.399271
N6	C19	1.374431
N6	C9	1.390188
N6	C17	1.380555
N7	C12	1.385128
N7	C9	1.261999
N8	C19	1.291041
N8	C23	1.372971
C9	C10	1.510622
C10	H24	1.100286
C10	H25	1.094818
C11	C13	1.521223
C11	H26	1.092094
C11	H27	1.100609
C12	C14	1.400407
C12	C15	1.393846
C13	C18	1.522548
C13	H28	1.092767
C13	H29	1.093370
C14	C16	1.385780
C14	C20	1.501444
C15	H30	1.082083
C15	C21	1.383285
C16	H31	1.080372
C16	C22	1.385300
C17	C23	1.354898
C17	H32	1.074951
C18	H34	1.091004
C18	H33	1.091112
C18	H35	1.088950
C19	H36	1.077478
C21	C22	1.384100
C21	H37	1.081288
C23	H38	1.077929

Total SCF energy

	Value	Units
Total Energy	-1579.95604397	Eh
Nuclear Repulsion	2128.24635251	Eh
Electronic Energy	-3708.20239648	Eh
One Electron Energy	-6398.15208275	Eh
Two Electron Energy	2689.94968627	Eh
Potential Energy	-3154.90737733	Eh
Kinetic Energy	1574.95133336	Eh
Virial Ratio	2.00317769
Dispersion correction	-0.018476505	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.83925	-32.02078	-0.18153
y	30.56568	-28.88482	1.68086
z	5.46051	-4.83811	0.62240
μ [Debye]			4.57920

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95604397	Eh
Final Single Point Energy	-1579.97452047
Nuclear Repulsion	2128.24635251	Eh
Dispersion correction	-0.018476505	Eh

Report data

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