triflumizole_E_CONF365_octanol

Title:	triflumizole_E_CONF365_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432861
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_CONF365_octanol
Cl	-5.377058	1.074731	-0.444558
F	-0.092793	-0.842255	1.731692
F	-1.974495	-1.779572	2.173957
F	-0.694369	-2.609015	0.662751
O	2.063785	1.301171	0.904810
N	2.479060	-0.531082	-1.160311
N	0.213499	-0.641395	-1.212183
N	3.947860	-2.066343	-1.747248
C	1.229903	0.030156	-0.884950
C	1.241598	1.380390	-0.218668
C	2.153670	2.516495	1.620265
C	-1.084786	-0.198486	-0.986529
C	3.135260	2.347165	2.759126
C	-1.809251	-0.603300	0.140937
C	-1.718699	0.589746	-1.943523
C	-3.129688	-0.207279	0.305330
C	3.713418	0.088763	-1.168185
C	4.549334	2.013699	2.304843
C	2.693639	-1.833095	-1.523817
C	-1.146101	-1.459499	1.176263
C	-3.034640	0.983942	-1.784016
C	-3.732374	0.584354	-0.656360
C	4.594673	-0.872125	-1.537771
H	0.215236	1.663305	0.041516
H	1.593829	2.130335	-0.943309
H	1.166876	2.801797	2.009180
H	2.483103	3.327657	0.955047
H	3.138527	3.283454	3.323377
H	2.767890	1.578284	3.445325
H	-1.173363	0.888845	-2.828831
H	-3.693206	-0.507321	1.177622
H	3.859970	1.127396	-0.931599
H	5.232508	1.981319	3.154685
H	4.601291	1.043284	1.809029
H	4.930730	2.764220	1.607604
H	1.887961	-2.545804	-1.588695
H	-3.506299	1.598309	-2.539024
H	5.661306	-0.772382	-1.663334

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	1.729253
F2	C20	1.341249
F3	C20	1.335693
F4	C20	1.337589
O5	C11	1.413141
O5	C10	1.394443
N6	C19	1.368729
N6	C17	1.381271
N6	C9	1.396855
N7	C9	1.261404
N7	C12	1.390191
N8	C19	1.295143
N8	C23	1.374192
C9	C10	1.505723
C10	H25	1.100722
C10	H24	1.095972
C11	C13	1.513009
C11	H27	1.099557
C11	H26	1.098369
C12	C14	1.399966
C12	C15	1.392477
C13	H28	1.093173
C13	H29	1.094079
C13	C18	1.522228
C14	C16	1.388312
C14	C20	1.498247
C15	H30	1.081953
C15	C21	1.382944
C16	H31	1.080958
C16	C22	1.383749
C17	H32	1.075272
C17	C23	1.355179
C18	H35	1.093109
C18	H33	1.090874
C18	H34	1.090980
C19	H36	1.077627
C21	C22	1.384959
C21	H37	1.081640
C23	H38	1.078620

Solvation input


CPCM Dielectric	-0.02472324Eh
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	-1579.97829029	Eh
Nuclear Repulsion	2152.01958251	Eh
Electronic Energy	-3731.99787280	Eh
One Electron Energy	-6446.11356561	Eh
Two Electron Energy	2714.11569282	Eh
Potential Energy	-3154.89689492	Eh
Kinetic Energy	1574.91860463	Eh
Virial Ratio	2.00321266
Dispersion correction	-0.018818514	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.08239	-37.49625	-0.41385
y	22.53541	-19.37706	3.15835
z	2.77272	-2.91282	-0.14010
μ [Debye]			8.10434

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97829029	Eh
Final Single Point Energy	-1579.9971088
CPCM Dielectric	-0.02472324	Eh
Nuclear Repulsion	2152.01958251	Eh
Dispersion correction	-0.018818514	Eh

Report data

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