triflumizole_E_CONF310_octanol

Title:	triflumizole_E_CONF310_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211563
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_CONF310_octanol
Cl	-5.079709	1.412187	-0.489120
F	-0.797772	-2.724142	0.676518
F	-0.056958	-1.024033	1.765853
F	-2.026405	-1.783409	2.164559
O	2.292183	0.908748	0.985280
N	2.589350	-0.951993	-1.092284
N	0.323641	-0.851793	-1.173981
N	3.922698	-2.607059	-1.676814
C	1.394921	-0.276768	-0.836660
C	1.521592	1.069831	-0.172738
C	2.086663	1.904542	1.968985
C	-0.928630	-0.284418	-0.969915
C	2.612962	3.278072	1.590384
C	-1.709574	-0.620379	0.142419
C	-1.462735	0.571491	-1.929764
C	-2.986140	-0.094461	0.288148
C	3.875535	-0.448877	-1.066707
C	2.451877	4.255855	2.745306
C	2.691073	-2.263615	-1.471421
C	-1.151675	-1.539552	1.185616
C	-2.734342	1.095991	-1.788560
C	-3.488502	0.759991	-0.676827
C	4.672358	-1.481077	-1.433900
H	0.519097	1.447623	0.055545
H	1.966017	1.778118	-0.885218
H	2.604712	1.542650	2.859901
H	1.019091	1.971201	2.221227
H	3.667476	3.198977	1.312342
H	2.082007	3.663852	0.715238
H	-0.874145	0.821705	-2.802439
H	-3.592068	-0.340857	1.148596
H	4.110702	0.567230	-0.805134
H	3.004457	3.927271	3.627302
H	2.821041	5.245885	2.477946
H	1.405041	4.365362	3.034661
H	1.825159	-2.898497	-1.564027
H	-3.127809	1.762313	-2.544003
H	5.745950	-1.478877	-1.536945

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	1.729894
F2	C20	1.337042
F3	C20	1.341954
F4	C20	1.335271
O5	C11	1.414751
O5	C10	1.400273
N6	C9	1.395684
N6	C17	1.381322
N6	C19	1.369104
N7	C12	1.389870
N7	C9	1.261777
N8	C23	1.374348
N8	C19	1.295006
C9	C10	1.506707
C10	H25	1.098550
C10	H24	1.095370
C11	C13	1.518853
C11	H27	1.098990
C11	H26	1.092278
C12	C14	1.400011
C12	C15	1.392537
C13	C18	1.521793
C13	H29	1.093901
C13	H28	1.093418
C14	C20	1.498129
C14	C16	1.388325
C15	C21	1.382759
C15	H30	1.081946
C16	C22	1.383341
C16	H31	1.080847
C17	C23	1.354693
C17	H32	1.075266
C18	H35	1.091597
C18	H33	1.091434
C18	H34	1.089919
C19	H36	1.077710
C21	C22	1.384776
C21	H37	1.081432
C23	H38	1.078528

Solvation input


CPCM Dielectric	-0.02506154Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1579.97673363	Eh
Nuclear Repulsion	2147.14349375	Eh
Electronic Energy	-3727.12022737	Eh
One Electron Energy	-6436.19049552	Eh
Two Electron Energy	2709.07026814	Eh
Potential Energy	-3154.90056334	Eh
Kinetic Energy	1574.92382971	Eh
Virial Ratio	2.00320835
Dispersion correction	-0.018452575	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.21121	-31.52782	-0.31660
y	27.36489	-24.17213	3.19276
z	2.98514	-3.08159	-0.09645
μ [Debye]			8.15885

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97673363	Eh
Final Single Point Energy	-1579.9951862
CPCM Dielectric	-0.02506154	Eh
Nuclear Repulsion	2147.14349375	Eh
Dispersion correction	-0.018452575	Eh

Report data

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