triflumizole_E_CONF189_gas

Title:	triflumizole_E_CONF189_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432980
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H15ClF3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triflumizole_E_CONF189_gas
Cl	-4.712382	1.857312	-0.349005
F	-1.047255	-2.968469	-0.169386
F	-0.403133	-1.882554	1.573839
F	-2.464592	-2.454538	1.360373
O	2.383525	1.670476	0.409316
N	2.766836	-1.077495	-0.586459
N	0.555643	-0.718585	-0.956675
N	4.115694	-2.526638	-1.564687
C	1.579382	-0.422331	-0.281442
C	1.633873	0.576050	0.849955
C	2.650738	2.630430	1.408907
C	-0.670697	-0.100639	-0.760846
C	1.429846	3.406011	1.881324
C	-1.681428	-0.708332	-0.007533
C	-0.940027	1.114781	-1.385565
C	-2.922653	-0.100851	0.117015
C	4.023574	-0.877041	-0.045913
C	0.679523	4.103499	0.756348
C	2.900981	-2.092958	-1.502707
C	-1.403318	-2.010182	0.683778
C	-2.176901	1.720286	-1.262641
C	-3.165237	1.108976	-0.509547
C	4.827197	-1.775851	-0.663305
H	2.081187	0.098497	1.735101
H	0.610545	0.852776	1.122419
H	3.371221	3.318060	0.961535
H	3.144565	2.155817	2.269886
H	0.749055	2.755866	2.438392
H	1.783096	4.144000	2.606800
H	-0.166491	1.577877	-1.983560
H	-3.705332	-0.561546	0.702195
H	4.236744	-0.119819	0.685682
H	0.261757	3.390270	0.046429
H	-0.147198	4.695190	1.148043
H	1.334482	4.776701	0.201105
H	2.057918	-2.456177	-2.066861
H	-2.369849	2.665095	-1.751828
H	5.884182	-1.926181	-0.514351

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	1.726105
F2	C20	1.331534
F3	C20	1.344941
F4	C20	1.334742
O5	C11	1.411417
O5	C10	1.397823
N6	C9	1.390080
N6	C17	1.382665
N6	C19	1.374289
N7	C12	1.387125
N7	C9	1.261645
N8	C23	1.372008
N8	C19	1.291297
C9	C10	1.509898
C10	H24	1.100741
C10	H25	1.094538
C11	H27	1.100185
C11	C13	1.521605
C11	H26	1.091821
C12	C14	1.399410
C12	C15	1.392860
C13	H28	1.093842
C13	H29	1.093494
C13	C18	1.521527
C14	C16	1.387510
C14	C20	1.500023
C15	H30	1.081857
C15	C21	1.382608
C16	H31	1.080399
C16	C22	1.383874
C17	H32	1.074271
C17	C23	1.354563
C18	H33	1.089591
C18	H34	1.089491
C18	H35	1.091085
C19	H36	1.077475
C21	C22	1.384795
C21	H37	1.081294
C23	H38	1.077963

Total SCF energy

	Value	Units
Total Energy	-1579.95515968	Eh
Nuclear Repulsion	2164.30221993	Eh
Electronic Energy	-3744.25737961	Eh
One Electron Energy	-6470.20911738	Eh
Two Electron Energy	2725.95173777	Eh
Potential Energy	-3154.90947630	Eh
Kinetic Energy	1574.95431662	Eh
Virial Ratio	2.00317523
Dispersion correction	-0.019792618	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.93139	-27.88084	0.05055
y	28.14035	-26.21306	1.92728
z	4.96443	-3.91357	1.05086
μ [Debye]			5.58113

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95515968	Eh
Final Single Point Energy	-1579.9749523
Nuclear Repulsion	2164.30221993	Eh
Dispersion correction	-0.019792618	Eh

Report data

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