triflumizole_E_CONF41_gas

Title:	triflumizole_E_CONF41_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211693
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_CONF41_gas
Cl	-5.149450	1.524851	-0.091577
F	-1.062293	-2.905954	-0.573748
F	-0.573373	-2.126394	1.371839
F	-2.569189	-2.805002	0.953623
O	2.194526	1.498592	1.440117
N	2.584573	-0.689663	-0.435132
N	0.370308	-0.413173	-0.837187
N	4.718275	-1.259928	-0.372779
C	1.334645	-0.220619	-0.045673
C	1.263402	0.471895	1.304783
C	1.950848	2.613394	0.609413
C	-0.916377	0.046743	-0.597867
C	3.057607	3.628258	0.802579
C	-1.894454	-0.775670	-0.025957
C	-1.283549	1.323085	-1.019342
C	-3.194479	-0.314979	0.127231
C	2.875054	-1.269550	-1.655495
C	4.428487	3.118129	0.380812
C	3.752921	-0.720213	0.292663
C	-1.527734	-2.158797	0.425330
C	-2.577122	1.784435	-0.863261
C	-3.530738	0.961311	-0.288243
C	4.185095	-1.605149	-1.590193
H	1.468129	-0.261165	2.089496
H	0.237668	0.827720	1.457453
H	0.974348	3.056073	0.851642
H	1.914328	2.312815	-0.449186
H	2.794257	4.512229	0.216019
H	3.075098	3.949050	1.847220
H	-0.538252	1.954047	-1.485221
H	-3.952248	-0.943779	0.571774
H	2.126743	-1.386127	-2.417975
H	4.428558	2.795460	-0.661637
H	5.181877	3.898614	0.483196
H	4.749414	2.271227	0.985001
H	3.832214	-0.326581	1.291776
H	-2.842407	2.779630	-1.192425
H	4.783557	-2.079820	-2.350840

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	1.725249
F2	C20	1.331554
F3	C20	1.344520
F4	C20	1.334655
O5	C11	1.411464
O5	C10	1.392628
N6	C9	1.390683
N6	C17	1.382004
N6	C19	1.376828
N7	C12	1.387211
N7	C9	1.262346
N8	C23	1.373155
N8	C19	1.290742
C9	C10	1.519336
C10	H25	1.096380
C10	H24	1.093190
C11	C13	1.513994
C11	H27	1.101051
C11	H26	1.099178
C12	C14	1.400028
C12	C15	1.393379
C13	C18	1.522311
C13	H28	1.093074
C13	H29	1.092926
C14	C20	1.500395
C14	C16	1.387720
C15	C21	1.382221
C15	H30	1.081954
C16	C22	1.383692
C16	H31	1.080380
C17	C23	1.353920
C17	H32	1.074679
C18	H33	1.091245
C18	H34	1.089604
C18	H35	1.088706
C19	H36	1.076782
C21	C22	1.384761
C21	H37	1.081267
C23	H38	1.077986

Total SCF energy

	Value	Units
Total Energy	-1579.95795246	Eh
Nuclear Repulsion	2156.20267628	Eh
Electronic Energy	-3736.16062875	Eh
One Electron Energy	-6453.94190581	Eh
Two Electron Energy	2717.78127706	Eh
Potential Energy	-3154.90855973	Eh
Kinetic Energy	1574.95060727	Eh
Virial Ratio	2.00317937
Dispersion correction	-0.020089432	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.26123	-37.78952	-0.52829
y	27.07414	-25.65089	1.42325
z	-0.48777	0.42109	-0.06668
μ [Debye]			3.86251

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95795246	Eh
Final Single Point Energy	-1579.97804189
Nuclear Repulsion	2156.20267628	Eh
Dispersion correction	-0.020089432	Eh

Report data

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