triflumizole_E_CONF211_gas

Title:	triflumizole_E_CONF211_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432973
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_CONF211_gas
Cl	-4.567037	2.093330	-0.003895
F	-1.290670	-2.975017	-0.323696
F	-0.475128	-2.096881	1.465072
F	-2.585730	-2.478975	1.316290
O	2.431216	1.633914	0.097828
N	2.711326	-1.234174	-0.745390
N	0.491766	-0.786598	-0.930546
N	3.899751	-2.829871	-1.701266
C	1.587625	-0.505511	-0.372338
C	1.791314	0.542350	0.695239
C	2.717333	2.693085	0.985662
C	-0.677037	-0.090375	-0.658992
C	1.506849	3.535531	1.358289
C	-1.718863	-0.692633	0.055392
C	-0.864474	1.194917	-1.162533
C	-2.911472	-0.014886	0.258483
C	4.032691	-0.992616	-0.419057
C	1.904802	4.697827	2.257475
C	2.707904	-2.362687	-1.528416
C	-1.520732	-2.067087	0.623679
C	-2.056276	1.868616	-0.966122
C	-3.076521	1.260208	-0.254980
C	4.736226	-1.982492	-1.020157
H	2.388229	0.118593	1.516406
H	0.814310	0.804347	1.114212
H	3.453477	3.317483	0.474494
H	3.201022	2.310404	1.897293
H	1.037497	3.909268	0.445179
H	0.753934	2.927576	1.867036
H	-0.066061	1.660099	-1.725014
H	-3.716481	-0.470490	0.816726
H	4.349241	-0.143767	0.158974
H	2.631359	5.349735	1.770142
H	1.040786	5.307577	2.517199
H	2.350125	4.348508	3.190343
H	1.790240	-2.778788	-1.910786
H	-2.189235	2.864442	-1.365886
H	5.803485	-2.133731	-1.006214

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	1.725912
F2	C20	1.332210
F3	C20	1.342430
F4	C20	1.335508
O5	C11	1.411366
O5	C10	1.399245
N6	C17	1.382335
N6	C9	1.390260
N6	C19	1.373566
N7	C12	1.387288
N7	C9	1.261552
N8	C23	1.371733
N8	C19	1.291757
C9	C10	1.509709
C10	H24	1.100088
C10	H25	1.094860
C11	C13	1.521130
C11	H26	1.092279
C11	H27	1.100668
C12	C14	1.399450
C12	C15	1.393076
C13	C18	1.522443
C13	H28	1.092584
C13	H29	1.093304
C14	C16	1.386688
C14	C20	1.500443
C15	H30	1.081777
C15	C21	1.383054
C16	H31	1.080393
C16	C22	1.384467
C17	H32	1.074648
C17	C23	1.355041
C18	H33	1.091037
C18	H35	1.091137
C18	H34	1.088933
C19	H36	1.077708
C21	C22	1.384479
C21	H37	1.081276
C23	H38	1.078012

Total SCF energy

	Value	Units
Total Energy	-1579.95523872	Eh
Nuclear Repulsion	2138.40480937	Eh
Electronic Energy	-3718.36004809	Eh
One Electron Energy	-6418.44297443	Eh
Two Electron Energy	2700.08292634	Eh
Potential Energy	-3154.90943081	Eh
Kinetic Energy	1574.95419209	Eh
Virial Ratio	2.00317536
Dispersion correction	-0.018710727	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.96574	-31.68913	0.27662
y	29.83380	-27.72464	2.10916
z	6.61160	-5.58584	1.02576
μ [Debye]			6.00276

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95523872	Eh
Final Single Point Energy	-1579.97394945
Nuclear Repulsion	2138.40480937	Eh
Dispersion correction	-0.018710727	Eh

Report data

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