triflumizole_E_CONF171_gas

Title:	triflumizole_E_CONF171_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211775
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_CONF171_gas
Cl	-4.961309	1.635570	-0.506039
F	-0.192278	-1.284516	1.776530
F	-2.216225	-1.995492	1.875026
F	-0.895661	-2.742138	0.356550
O	2.702742	1.746515	0.472582
N	2.733525	-0.670406	-1.058956
N	0.471613	-0.603193	-0.983701
N	4.848968	-1.125520	-1.505363
C	1.554030	0.035105	-0.843342
C	1.683100	1.496159	-0.438492
C	2.579339	1.127991	1.745417
C	-0.782166	-0.035842	-0.843334
C	2.031990	2.062987	2.808853
C	-1.677999	-0.536912	0.111352
C	-1.227085	0.963965	-1.707340
C	-2.956996	-0.012239	0.215423
C	2.815165	-2.039116	-1.235527
C	0.594153	2.512131	2.586209
C	4.008997	-0.181945	-1.239771
C	-1.245326	-1.644951	1.027177
C	-2.506505	1.479725	-1.612887
C	-3.366170	0.994494	-0.643029
C	4.119213	-2.288998	-1.499270
H	0.703509	1.825373	-0.077629
H	1.904158	2.092665	-1.329586
H	3.582850	0.800418	2.025261
H	1.959515	0.225422	1.690367
H	2.102461	1.532481	3.762550
H	2.687431	2.932858	2.896356
H	-0.562860	1.324862	-2.482167
H	-3.646357	-0.384215	0.959394
H	1.950092	-2.671168	-1.147517
H	0.227575	3.078382	3.442048
H	0.499837	3.160394	1.714834
H	-0.073719	1.659541	2.448225
H	4.252806	0.863734	-1.158213
H	-2.831757	2.254305	-2.293489
H	4.583911	-3.244032	-1.683807

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	1.724591
F2	C20	1.341772
F3	C20	1.335804
F4	C20	1.332601
O5	C11	1.420531
O5	C10	1.390109
N6	C9	1.391202
N6	C17	1.382465
N6	C19	1.377722
N7	C12	1.383312
N7	C9	1.264417
N8	C23	1.373412
N8	C19	1.290901
C9	C10	1.521592
C10	H25	1.094867
C10	H24	1.094624
C11	C13	1.518125
C11	H27	1.096286
C11	H26	1.092086
C12	C14	1.401789
C12	C15	1.394300
C13	C18	1.522720
C13	H28	1.093591
C13	H29	1.092673
C14	C20	1.501230
C14	C16	1.386343
C15	C21	1.382695
C15	H30	1.082496
C16	C22	1.384873
C16	H31	1.080314
C17	C23	1.353714
C17	H32	1.074982
C18	H35	1.091789
C18	H34	1.090154
C18	H33	1.089716
C19	H36	1.076819
C21	C22	1.383871
C21	H37	1.081195
C23	H38	1.078002

Total SCF energy

	Value	Units
Total Energy	-1579.95367027	Eh
Nuclear Repulsion	2182.36505275	Eh
Electronic Energy	-3762.31872302	Eh
One Electron Energy	-6506.32558786	Eh
Two Electron Energy	2744.00686484	Eh
Potential Energy	-3154.90158654	Eh
Kinetic Energy	1574.94791627	Eh
Virial Ratio	2.00317836
Dispersion correction	-0.020594343	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.00261	-26.67561	-0.67299
y	17.87195	-16.79210	1.07985
z	5.00253	-4.90795	0.09458
μ [Debye]			3.24310

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95367027	Eh
Final Single Point Energy	-1579.97426461
Nuclear Repulsion	2182.36505275	Eh
Dispersion correction	-0.020594343	Eh

Report data

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