triflumizole_E_CONF40_gas

Title:	triflumizole_E_CONF40_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211694
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_CONF40_gas
Cl	-5.138300	1.560969	-0.007859
F	-0.560976	-2.116000	1.394253
F	-2.570282	-2.780931	1.019500
F	-1.094737	-2.901712	-0.537162
O	2.232154	1.493047	1.389567
N	2.572756	-0.707859	-0.474188
N	0.353409	-0.421760	-0.838609
N	4.703904	-1.289484	-0.446895
C	1.332509	-0.230178	-0.065340
C	1.290749	0.472401	1.281112
C	1.981194	2.601819	0.552648
C	-0.925674	0.049220	-0.579430
C	3.106518	3.603731	0.703624
C	-1.899129	-0.762217	0.015400
C	-1.291436	1.325006	-1.003666
C	-3.192701	-0.291102	0.189090
C	2.840579	-1.287000	-1.699945
C	4.459263	3.069777	0.252629
C	3.752150	-0.746006	0.234863
C	-1.534363	-2.145653	0.467190
C	-2.578739	1.796604	-0.827784
C	-3.527423	0.984785	-0.229139
C	4.149695	-1.629558	-1.656115
H	1.505390	-0.255914	2.067663
H	0.270633	0.836692	1.450663
H	1.017475	3.060542	0.815637
H	1.912149	2.289644	-0.500940
H	2.839475	4.483865	0.113030
H	3.156181	3.937024	1.743458
H	-0.550396	1.947328	-1.487643
H	-3.946800	-0.911523	0.651121
H	2.079802	-1.397320	-2.450865
H	5.224374	3.842603	0.321113
H	4.786808	2.229006	0.862006
H	4.426956	2.729658	-0.783973
H	3.849682	-0.355517	1.233652
H	-2.842844	2.791219	-1.159732
H	4.733612	-2.104967	-2.427563

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	1.725073
F2	C20	1.344547
F3	C20	1.334823
F4	C20	1.331773
O5	C11	1.411662
O5	C10	1.392740
N6	C9	1.390521
N6	C17	1.381888
N6	C19	1.376655
N7	C12	1.387461
N7	C9	1.262254
N8	C23	1.372957
N8	C19	1.290735
C9	C10	1.519307
C10	H25	1.096400
C10	H24	1.093241
C11	C13	1.514257
C11	H27	1.101030
C11	H26	1.099247
C12	C14	1.399953
C12	C15	1.393337
C13	C18	1.522637
C13	H29	1.093072
C13	H28	1.093046
C14	C20	1.500354
C14	C16	1.387604
C15	C21	1.382204
C15	H30	1.081970
C16	C22	1.383778
C16	H31	1.080306
C17	C23	1.353902
C17	H32	1.074632
C18	H35	1.091452
C18	H33	1.089654
C18	H34	1.088817
C19	H36	1.076835
C21	C22	1.384712
C21	H37	1.081295
C23	H38	1.078010

Total SCF energy

	Value	Units
Total Energy	-1579.95788651	Eh
Nuclear Repulsion	2156.71560430	Eh
Electronic Energy	-3736.67349082	Eh
One Electron Energy	-6454.97012622	Eh
Two Electron Energy	2718.29663541	Eh
Potential Energy	-3154.90772087	Eh
Kinetic Energy	1574.94983436	Eh
Virial Ratio	2.00317982
Dispersion correction	-0.020124350	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.46104	-37.98031	-0.51927
y	26.76555	-25.33905	1.42650
z	-1.44182	1.37425	-0.06757
μ [Debye]			3.86246

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95788651	Eh
Final Single Point Energy	-1579.97801086
Nuclear Repulsion	2156.7156043	Eh
Dispersion correction	-0.020124350	Eh

Report data

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