triflumizole_E_CONF56_gas

Title:	triflumizole_E_CONF56_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211683
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_CONF56_gas
Cl	-4.509234	1.958511	-0.482287
F	-0.914275	-2.742497	0.281543
F	0.034184	-1.474666	1.736349
F	-2.065020	-1.895336	1.884871
O	1.403937	2.042691	0.005206
N	2.961534	-1.119024	-1.014444
N	0.752865	-0.658028	-0.882078
N	3.940680	-3.056243	-1.421270
C	1.923792	-0.210865	-0.779497
C	2.399516	1.192267	-0.429895
C	1.088218	1.925658	1.379915
C	-0.445882	0.016302	-0.762594
C	-0.104856	2.802652	1.691733
C	-1.395831	-0.446699	0.157547
C	-0.804414	1.053478	-1.622594
C	-2.639718	0.163073	0.250025
C	4.317120	-0.866363	-1.122034
C	-0.513922	2.680016	3.152381
C	2.808666	-2.469719	-1.208788
C	-1.083567	-1.640100	1.014120
C	-2.049442	1.643910	-1.548150
C	-2.959450	1.207414	-0.598099
C	4.889278	-2.069001	-1.376043
H	2.846182	1.628511	-1.331067
H	3.210000	1.101752	0.308494
H	1.954514	2.228457	1.986607
H	0.862698	0.887145	1.647217
H	0.133751	3.841447	1.451406
H	-0.939332	2.513656	1.049379
H	-0.096996	1.394171	-2.365869
H	-3.369397	-0.178223	0.969675
H	4.749382	0.113988	-1.028648
H	-0.797123	1.655934	3.400465
H	0.293857	2.972077	3.825491
H	-1.368903	3.317496	3.372874
H	1.839244	-2.937951	-1.163022
H	-2.308942	2.449272	-2.221260
H	5.935014	-2.281854	-1.528783

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	1.726091
F2	C20	1.334394
F3	C20	1.341026
F4	C20	1.336639
O5	C11	1.415344
O5	C10	1.379750
N6	C9	1.398879
N6	C17	1.383122
N6	C19	1.373141
N7	C12	1.380577
N7	C9	1.257596
N8	C23	1.369865
N8	C19	1.292523
C9	C10	1.522273
C10	H25	1.100134
C10	H24	1.096326
C11	C13	1.513200
C11	H26	1.100105
C11	H27	1.095819
C12	C14	1.401225
C12	C15	1.394231
C13	C18	1.521797
C13	H28	1.092605
C13	H29	1.092011
C14	C20	1.501810
C14	C16	1.388391
C15	C21	1.379944
C15	H30	1.081189
C16	C22	1.382820
C16	H31	1.080190
C17	C23	1.355811
C17	H32	1.075481
C18	H34	1.091276
C18	H33	1.091097
C18	H35	1.089032
C19	H36	1.077550
C21	C22	1.386088
C21	H37	1.081215
C23	H38	1.078054

Total SCF energy

	Value	Units
Total Energy	-1579.95308694	Eh
Nuclear Repulsion	2206.22029412	Eh
Electronic Energy	-3786.17338106	Eh
One Electron Energy	-6554.30067634	Eh
Two Electron Energy	2768.12729528	Eh
Potential Energy	-3154.90051683	Eh
Kinetic Energy	1574.94742989	Eh
Virial Ratio	2.00317830
Dispersion correction	-0.021251594	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.21490	-20.57116	0.64373
y	20.67475	-18.79784	1.87691
z	4.94192	-4.86773	0.07419
μ [Debye]			5.04705

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95308694	Eh
Final Single Point Energy	-1579.97433854
Nuclear Repulsion	2206.22029412	Eh
Dispersion correction	-0.021251594	Eh

Report data

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