triflumizole_E_CONF15_gas

Title:	triflumizole_E_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432992
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_CONF15_gas
Cl	-4.500255	1.984515	-0.446464
F	-0.739971	-2.728563	0.155170
F	0.037005	-1.389711	1.648177
F	-2.026544	-1.986304	1.707115
O	1.113735	1.460822	0.681064
N	2.913389	-1.226695	-0.954665
N	0.734976	-0.634224	-1.123142
N	4.947741	-2.080813	-1.081861
C	1.844971	-0.403808	-0.585136
C	2.204914	0.654781	0.432183
C	1.393382	2.541849	1.541854
C	-0.467371	0.016376	-0.904521
C	0.115517	3.310724	1.803365
C	-1.394638	-0.472978	0.020492
C	-0.830511	1.092269	-1.710176
C	-2.635360	0.134973	0.155355
C	2.838900	-2.296003	-1.822940
C	-0.923845	2.515750	2.579721
C	4.222222	-1.157789	-0.543833
C	-1.034775	-1.646807	0.879660
C	-2.062071	1.700197	-1.573056
C	-2.961076	1.222586	-0.632728
C	4.096091	-2.798853	-1.882284
H	3.054848	1.234164	0.036415
H	2.566072	0.151540	1.343231
H	2.147969	3.199603	1.086535
H	1.814852	2.177244	2.490631
H	0.383680	4.214738	2.356193
H	-0.300387	3.644964	0.849629
H	-0.127863	1.455740	-2.447464
H	-3.351340	-0.229808	0.877568
H	1.913143	-2.580206	-2.288935
H	-1.225596	1.620955	2.039137
H	-0.539227	2.205748	3.552854
H	-1.819132	3.111742	2.753392
H	4.584386	-0.413950	0.148275
H	-2.323377	2.543749	-2.197098
H	4.442981	-3.642598	-2.456284

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	1.727513
F2	C20	1.334912
F3	C20	1.343663
F4	C20	1.335495
O5	C10	1.379245
O5	C11	1.409887
N6	C9	1.398289
N6	C19	1.373526
N6	C17	1.379445
N7	C9	1.254843
N7	C12	1.384454
N8	C19	1.291443
N8	C23	1.371702
C9	C10	1.511657
C10	H25	1.101678
C10	H24	1.102136
C11	C13	1.514099
C11	H27	1.100342
C11	H26	1.099708
C12	C15	1.392299
C12	C14	1.398192
C13	H28	1.093056
C13	H29	1.092843
C13	C18	1.521508
C14	C16	1.388230
C14	C20	1.498514
C15	C21	1.380260
C15	H30	1.081397
C16	C22	1.382052
C16	H31	1.080409
C17	C23	1.355326
C17	H32	1.074685
C18	H34	1.091339
C18	H35	1.089453
C18	H33	1.088091
C19	H36	1.078644
C21	C22	1.385835
C21	H37	1.081337
C23	H38	1.077829

Total SCF energy

	Value	Units
Total Energy	-1579.95431076	Eh
Nuclear Repulsion	2211.03813440	Eh
Electronic Energy	-3790.99244516	Eh
One Electron Energy	-6564.18242485	Eh
Two Electron Energy	2773.18997968	Eh
Potential Energy	-3154.91413547	Eh
Kinetic Energy	1574.95982471	Eh
Virial Ratio	2.00317118
Dispersion correction	-0.020918152	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.41855	-19.16891	0.24964
y	20.69216	-19.17645	1.51571
z	5.01510	-4.83488	0.18022
μ [Debye]			3.93132

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95431076	Eh
Final Single Point Energy	-1579.97522891
Nuclear Repulsion	2211.0381344	Eh
Dispersion correction	-0.020918152	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License