triflumizole_E_CONF319_octanol

Title:	triflumizole_E_CONF319_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432872
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_CONF319_octanol
Cl	-5.291254	1.257454	-0.520279
F	-0.904225	-2.772900	0.504046
F	-0.201633	-1.127373	1.698979
F	-2.158751	-1.946691	2.037517
O	2.228992	1.248207	0.839631
N	2.494831	-0.718998	-1.120609
N	0.229222	-0.713395	-1.150835
N	4.641652	-1.034376	-1.511170
C	1.280755	-0.079860	-0.861161
C	1.362038	1.296829	-0.254223
C	2.436700	2.514653	1.435078
C	-1.044825	-0.196141	-0.955969
C	3.494669	2.390878	2.509997
C	-1.850224	-0.655918	0.092777
C	-1.579599	0.717707	-1.860444
C	-3.154913	-0.203269	0.226671
C	2.642180	-2.051641	-1.449582
C	3.730837	3.720988	3.208672
C	3.744744	-0.161950	-1.176382
C	-1.282240	-1.627520	1.081619
C	-2.880315	1.170425	-1.730913
C	-3.661312	0.704328	-0.687181
C	3.966708	-2.221143	-1.675236
H	0.355728	1.620002	0.037093
H	1.704158	2.005938	-1.023752
H	1.497331	2.890548	1.864293
H	2.755218	3.243452	0.675869
H	3.187087	1.638538	3.241067
H	4.426416	2.036576	2.061187
H	-0.972884	1.067897	-2.685210
H	-3.781014	-0.548357	1.037309
H	1.809598	-2.732252	-1.477203
H	4.511570	3.632810	3.964491
H	4.044103	4.494914	2.505159
H	2.829202	4.076715	3.710495
H	3.931837	0.880396	-0.980569
H	-3.275014	1.881365	-2.443953
H	4.477297	-3.131945	-1.945623

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	1.729311
F2	C20	1.337304
F3	C20	1.341265
F4	C20	1.335621
O5	C11	1.414774
O5	C10	1.396599
N6	C17	1.380533
N6	C19	1.369560
N6	C9	1.396349
N7	C9	1.261348
N7	C12	1.388784
N8	C23	1.375094
N8	C19	1.295243
C9	C10	1.506736
C10	H25	1.100934
C10	H24	1.096342
C11	C13	1.513298
C11	H27	1.099545
C11	H26	1.099062
C12	C14	1.399975
C12	C15	1.392543
C13	H28	1.093200
C13	C18	1.520893
C13	H29	1.093212
C14	C16	1.387455
C14	C20	1.498140
C15	H30	1.082116
C15	C21	1.383327
C16	H31	1.080843
C16	C22	1.383943
C17	C23	1.354262
C17	H32	1.075726
C18	H33	1.090221
C18	H35	1.091473
C18	H34	1.091800
C19	H36	1.076955
C21	C22	1.384406
C21	H37	1.081503
C23	H38	1.078597

Solvation input


CPCM Dielectric	-0.02509867Eh
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	-1579.97948424	Eh
Nuclear Repulsion	2124.63110298	Eh
Electronic Energy	-3704.61058722	Eh
One Electron Energy	-6391.29066646	Eh
Two Electron Energy	2686.68007924	Eh
Potential Energy	-3154.89896905	Eh
Kinetic Energy	1574.91948481	Eh
Virial Ratio	2.00321286
Dispersion correction	-0.017698739	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.90013	-36.65198	-0.75185
y	25.19136	-22.89521	2.29615
z	4.60040	-4.94424	-0.34383
μ [Debye]			6.20315

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97948424	Eh
Final Single Point Energy	-1579.99718298
CPCM Dielectric	-0.02509867	Eh
Nuclear Repulsion	2124.63110298	Eh
Dispersion correction	-0.017698739	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License