triflumizole_E_CONF196_octanol

Title:	triflumizole_E_CONF196_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432897
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_CONF196_octanol
Cl	-4.889008	1.793503	-0.082681
F	-2.775457	-2.780031	1.031203
F	-1.319801	-3.045378	-0.523499
F	-0.710196	-2.329670	1.411967
O	2.253499	1.734226	0.521090
N	2.637318	-1.024416	-0.465235
N	0.400977	-0.729583	-0.702137
N	4.775988	-1.553377	-0.551391
C	1.453462	-0.387689	-0.095678
C	1.560448	0.624387	1.015815
C	2.483552	2.718389	1.511949
C	-0.822299	-0.110230	-0.490151
C	3.200216	3.896835	0.891310
C	-1.896721	-0.833370	0.041453
C	-1.032815	1.207631	-0.890248
C	-3.144716	-0.242923	0.173553
C	2.755137	-2.030398	-1.403309
C	2.405576	4.588683	-0.205982
C	3.899551	-0.782580	0.009164
C	-1.678004	-2.246798	0.487284
C	-2.278181	1.797154	-0.768127
C	-3.327234	1.066507	-0.236891
C	4.073492	-2.338545	-1.434769
H	2.070909	0.165337	1.874262
H	0.555488	0.890959	1.361081
H	3.085017	2.297106	2.328784
H	1.530191	3.044384	1.950826
H	3.409962	4.604050	1.697793
H	4.172489	3.572958	0.509487
H	-0.213733	1.771998	-1.316843
H	-3.976446	-0.791772	0.592372
H	1.906487	-2.423640	-1.934343
H	2.940970	5.461417	-0.581783
H	2.221398	3.929398	-1.054485
H	1.437082	4.933099	0.162915
H	4.114736	-0.031836	0.751409
H	-2.422422	2.820496	-1.086983
H	4.561989	-3.084650	-2.041448

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	1.729579
F2	C20	1.335885
F3	C20	1.337057
F4	C20	1.341104
O5	C10	1.398862
O5	C11	1.415381
N6	C19	1.369953
N6	C17	1.380530
N6	C9	1.394098
N7	C12	1.387422
N7	C9	1.261907
N8	C19	1.294794
N8	C23	1.374899
C9	C10	1.507037
C10	H24	1.099195
C10	H25	1.095543
C11	C13	1.512460
C11	H26	1.098389
C11	H27	1.098992
C12	C15	1.393252
C12	C14	1.399970
C13	H28	1.092960
C13	H29	1.093618
C13	C18	1.521235
C14	C16	1.386928
C14	C20	1.498126
C15	H30	1.082307
C15	C21	1.383252
C16	H31	1.080934
C16	C22	1.384335
C17	C23	1.354254
C17	H32	1.075566
C18	H33	1.090659
C18	H34	1.090200
C18	H35	1.092103
C19	H36	1.077427
C21	C22	1.384402
C21	H37	1.081528
C23	H38	1.078592

Solvation input


CPCM Dielectric	-0.02230309Eh
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	-1579.97976418	Eh
Nuclear Repulsion	2126.29031887	Eh
Electronic Energy	-3706.27008306	Eh
One Electron Energy	-6394.32622936	Eh
Two Electron Energy	2688.05614630	Eh
Potential Energy	-3154.91043566	Eh
Kinetic Energy	1574.93067148	Eh
Virial Ratio	2.00320591
Dispersion correction	-0.018165436	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.96167	-35.35395	-0.39227
y	30.61754	-28.67937	1.93817
z	1.22116	-0.28295	0.93821
μ [Debye]			5.56335

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97976418	Eh
Final Single Point Energy	-1579.99792962
CPCM Dielectric	-0.02230309	Eh
Nuclear Repulsion	2126.29031887	Eh
Dispersion correction	-0.018165436	Eh

Report data

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