triflumizole_E_CONF55_gas

Title:	triflumizole_E_CONF55_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432941
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_CONF55_gas
Cl	-5.020936	1.674185	-0.086659
F	-0.597383	-2.160006	1.409363
F	-2.627866	-2.746402	1.021506
F	-1.145366	-2.937623	-0.520901
O	2.337823	1.331855	1.445882
N	2.605560	-0.894986	-0.421384
N	0.406020	-0.514857	-0.815581
N	4.713347	-1.557179	-0.375435
C	1.384385	-0.352634	-0.034306
C	1.348139	0.362287	1.305863
C	2.190742	2.440647	0.586618
C	-0.857505	0.005542	-0.579954
C	3.289048	3.440887	0.877751
C	-1.868609	-0.764384	0.007821
C	-1.170497	1.289346	-1.022198
C	-3.146817	-0.244928	0.157215
C	2.841845	-1.548455	-1.616299
C	3.183039	4.664242	-0.021067
C	3.789087	-0.941165	0.282250
C	-1.562854	-2.157263	0.474121
C	-2.442423	1.808862	-0.870215
C	-3.428368	1.037996	-0.277589
C	4.136515	-1.939799	-1.561395
H	1.499323	-0.373868	2.099805
H	0.345064	0.782600	1.443518
H	1.204287	2.906061	0.730644
H	2.246728	2.131320	-0.468197
H	3.234377	3.740174	1.926867
H	4.258800	2.957908	0.737889
H	-0.400175	1.879523	-1.500777
H	-3.929790	-0.832962	0.613872
H	2.070980	-1.670149	-2.355114
H	2.233391	5.183666	0.116661
H	3.977513	5.377219	0.194199
H	3.263712	4.395929	-1.075489
H	3.910497	-0.497073	1.255431
H	-2.665991	2.808797	-1.215500
H	4.694799	-2.480013	-2.308606

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	1.725533
F2	C20	1.344180
F3	C20	1.334528
F4	C20	1.331663
O5	C11	1.410456
O5	C10	1.392531
N6	C19	1.377668
N6	C17	1.382271
N6	C9	1.391130
N7	C12	1.386662
N7	C9	1.262500
N8	C19	1.290844
N8	C23	1.373184
C9	C10	1.519368
C10	H24	1.093218
C10	H25	1.096253
C11	H27	1.100660
C11	C13	1.513775
C11	H26	1.100203
C12	C15	1.393448
C12	C14	1.400213
C13	H29	1.092359
C13	H28	1.092340
C13	C18	1.521745
C14	C16	1.387793
C14	C20	1.500345
C15	H30	1.082009
C15	C21	1.382314
C16	H31	1.080447
C16	C22	1.383553
C17	C23	1.353638
C17	H32	1.074658
C18	H35	1.091011
C18	H33	1.091147
C18	H34	1.088974
C19	H36	1.076587
C21	C22	1.384748
C21	H37	1.081237
C23	H38	1.077885

Total SCF energy

	Value	Units
Total Energy	-1579.95807298	Eh
Nuclear Repulsion	2142.78908801	Eh
Electronic Energy	-3722.74716099	Eh
One Electron Energy	-6427.05334458	Eh
Two Electron Energy	2704.30618359	Eh
Potential Energy	-3154.90804614	Eh
Kinetic Energy	1574.94997316	Eh
Virial Ratio	2.00317985
Dispersion correction	-0.019144276	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.11789	-35.57225	-0.45436
y	29.65191	-28.15900	1.49290
z	-1.64351	1.56401	-0.07949
μ [Debye]			3.97166

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95807298	Eh
Final Single Point Energy	-1579.97721726
Nuclear Repulsion	2142.78908801	Eh
Dispersion correction	-0.019144276	Eh

Report data

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