triflumizole_E_CONF269_octanol

Title:	triflumizole_E_CONF269_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211578
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_CONF269_octanol
Cl	-5.041699	1.524184	-0.326795
F	-0.086836	-1.249554	1.667097
F	-2.072947	-2.004323	1.983384
F	-0.860371	-2.812552	0.407460
O	2.256908	0.795772	1.058833
N	2.575244	-0.917160	-1.168276
N	0.312021	-0.783662	-1.220456
N	4.720642	-1.333927	-1.458933
C	1.394333	-0.240687	-0.865359
C	1.543450	1.059920	-0.118422
C	2.029678	1.728922	2.097553
C	-0.928436	-0.208849	-0.973195
C	2.633966	3.099464	1.848335
C	-1.724259	-0.644661	0.093028
C	-1.435450	0.759244	-1.836117
C	-2.988768	-0.107602	0.290671
C	2.660297	-2.193853	-1.687017
C	2.405359	4.016870	3.040336
C	3.859768	-0.454586	-1.055915
C	-1.189756	-1.679289	1.035833
C	-2.695782	1.295267	-1.643611
C	-3.464649	0.857958	-0.578373
C	3.983919	-2.426301	-1.852593
H	0.547011	1.460804	0.094885
H	2.043031	1.795073	-0.762905
H	2.473815	1.284595	2.990896
H	0.951606	1.825221	2.287414
H	3.705035	2.994354	1.656721
H	2.195570	3.554702	0.955583
H	-0.835099	1.090431	-2.673142
H	-3.605434	-0.431434	1.117109
H	1.789908	-2.797602	-1.873243
H	2.839661	5.001502	2.867996
H	1.341296	4.159427	3.237062
H	2.857238	3.613847	3.948429
H	4.099768	0.525717	-0.678828
H	-3.068614	2.050504	-2.321919
H	4.453875	-3.320892	-2.229785

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	1.730386
F2	C20	1.341491
F3	C20	1.335487
F4	C20	1.337024
O5	C11	1.414688
O5	C10	1.401687
N6	C9	1.394247
N6	C17	1.380678
N6	C19	1.369891
N7	C12	1.389346
N7	C9	1.261870
N8	C23	1.375140
N8	C19	1.294901
C9	C10	1.507226
C10	H25	1.097902
C10	H24	1.095034
C11	C13	1.518440
C11	H27	1.098890
C11	H26	1.092129
C12	C14	1.400035
C12	C15	1.392444
C13	C18	1.521434
C13	H29	1.093818
C13	H28	1.093139
C14	C20	1.498342
C14	C16	1.387976
C15	C21	1.383046
C15	H30	1.081997
C16	C22	1.383476
C16	H31	1.080807
C17	C23	1.354039
C17	H32	1.075532
C18	H35	1.091446
C18	H34	1.091446
C18	H33	1.089871
C19	H36	1.077399
C21	C22	1.384604
C21	H37	1.081429
C23	H38	1.078622

Solvation input


CPCM Dielectric	-0.02470790Eh
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	-1579.97744796	Eh
Nuclear Repulsion	2147.19275921	Eh
Electronic Energy	-3727.17020717	Eh
One Electron Energy	-6436.30141522	Eh
Two Electron Energy	2709.13120806	Eh
Potential Energy	-3154.90640815	Eh
Kinetic Energy	1574.92896019	Eh
Virial Ratio	2.00320553
Dispersion correction	-0.018408368	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.03638	-30.91303	-0.87665
y	25.24364	-22.94723	2.29640
z	4.44634	-4.63771	-0.19137
μ [Debye]			6.26676

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97744796	Eh
Final Single Point Energy	-1579.99585633
CPCM Dielectric	-0.0247079	Eh
Nuclear Repulsion	2147.19275921	Eh
Dispersion correction	-0.018408368	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License