triflumizole_E_CONF77_gas

Title:	triflumizole_E_CONF77_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211670
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_CONF77_gas
Cl	-4.534755	1.948618	-0.568076
F	-0.159748	-1.623722	1.731093
F	-2.254061	-2.086170	1.650280
F	-0.945669	-2.784086	0.098217
O	1.437481	1.980119	0.417346
N	2.972467	-1.039951	-0.952047
N	0.764533	-0.611154	-0.759279
N	4.986893	-1.832991	-1.403215
C	1.931027	-0.147985	-0.671838
C	2.369727	1.265553	-0.308516
C	1.412444	1.670326	1.799085
C	-0.437194	0.061623	-0.666279
C	0.560056	2.688604	2.525836
C	-1.458897	-0.489156	0.118261
C	-0.731414	1.177584	-1.448880
C	-2.713864	0.100931	0.154140
C	2.815279	-2.381166	-1.238162
C	-0.911663	2.648213	2.144307
C	4.316561	-0.779032	-1.074606
C	-1.202071	-1.746569	0.898149
C	-1.985412	1.753995	-1.430273
C	-2.971142	1.220642	-0.615683
C	4.062148	-2.841093	-1.503628
H	2.567981	1.811820	-1.237737
H	3.324183	1.210213	0.231882
H	2.436103	1.690010	2.200059
H	1.020208	0.659907	1.966605
H	0.668281	2.494876	3.596230
H	0.971619	3.686168	2.352659
H	0.028612	1.588263	-2.099460
H	-3.500492	-0.309665	0.770142
H	1.850021	-2.853073	-1.207681
H	-1.346096	1.670836	2.357284
H	-1.479333	3.389114	2.706832
H	-1.060734	2.851646	1.085148
H	4.744945	0.199134	-0.925313
H	-2.194428	2.618491	-2.045047
H	4.352794	-3.847012	-1.759513

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	1.725428
F2	C20	1.339897
F3	C20	1.337054
F4	C20	1.334944
O5	C11	1.416263
O5	C10	1.380783
N6	C9	1.399542
N6	C17	1.380372
N6	C19	1.374659
N7	C12	1.380372
N7	C9	1.258125
N8	C23	1.371680
N8	C19	1.291572
C9	C10	1.523992
C10	H25	1.098216
C10	H24	1.095976
C11	C13	1.513811
C11	H26	1.099566
C11	H27	1.096749
C12	C14	1.400977
C12	C15	1.394417
C13	C18	1.520905
C13	H28	1.093154
C13	H29	1.092936
C14	C20	1.501756
C14	C16	1.387239
C15	C21	1.380256
C15	H30	1.081458
C16	C22	1.382958
C16	H31	1.080200
C17	C23	1.355244
C17	H32	1.074871
C18	H33	1.090576
C18	H34	1.089779
C18	H35	1.088772
C19	H36	1.078244
C21	C22	1.385527
C21	H37	1.081198
C23	H38	1.077880

Total SCF energy

	Value	Units
Total Energy	-1579.95245181	Eh
Nuclear Repulsion	2205.12200522	Eh
Electronic Energy	-3785.07445703	Eh
One Electron Energy	-6552.17499564	Eh
Two Electron Energy	2767.10053861	Eh
Potential Energy	-3154.90492965	Eh
Kinetic Energy	1574.95247784	Eh
Virial Ratio	2.00317468
Dispersion correction	-0.021711407	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.06546	-20.92045	0.14501
y	19.34359	-18.06527	1.27832
z	4.98969	-4.86779	0.12190
μ [Debye]			3.28471

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95245181	Eh
Final Single Point Energy	-1579.97416322
Nuclear Repulsion	2205.12200522	Eh
Dispersion correction	-0.021711407	Eh

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