triflumizole_E_CONF210_octanol

Title:	triflumizole_E_CONF210_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432893
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_CONF210_octanol
Cl	-4.904214	1.739872	-0.245900
F	-2.391532	-2.264340	1.822523
F	-1.123814	-2.969480	0.240051
F	-0.333412	-1.653373	1.746795
O	2.411128	1.647223	-0.061882
N	2.594863	-1.119880	-0.826999
N	0.347430	-0.836683	-0.993528
N	3.884639	-2.584694	-1.853136
C	1.427156	-0.445123	-0.471552
C	1.583799	0.679004	0.520131
C	2.901440	2.614622	0.849492
C	-0.867223	-0.201563	-0.763502
C	1.860227	3.625753	1.299441
C	-1.788613	-0.711970	0.158134
C	-1.220425	0.913580	-1.518948
C	-3.029187	-0.110482	0.317752
C	3.865298	-0.959085	-0.308015
C	2.479169	4.669133	2.218013
C	2.679302	-2.122107	-1.757352
C	-1.415077	-1.901117	0.988323
C	-2.456306	1.514435	-1.363763
C	-3.354178	0.996893	-0.445248
C	4.634841	-1.869948	-0.949999
H	2.011047	0.278557	1.450839
H	0.595092	1.072431	0.772886
H	3.712772	3.126249	0.326917
H	3.343693	2.117857	1.724989
H	1.425972	4.111202	0.421400
H	1.040500	3.126300	1.823868
H	-0.520563	1.306471	-2.244403
H	-3.743046	-0.494033	1.032904
H	4.113731	-0.240942	0.452541
H	3.282885	5.215242	1.720449
H	1.736654	5.400040	2.538418
H	2.897814	4.213639	3.117519
H	1.821444	-2.451003	-2.320395
H	-2.711394	2.381062	-1.958429
H	5.689554	-2.050794	-0.815794

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	1.730425
F2	C20	1.334648
F3	C20	1.336467
F4	C20	1.344119
O5	C10	1.400236
O5	C11	1.416640
N6	C17	1.381740
N6	C19	1.370090
N6	C9	1.394697
N7	C9	1.261581
N7	C12	1.389846
N8	C23	1.374526
N8	C19	1.294604
C9	C10	1.507194
C10	H24	1.099598
C10	H25	1.093715
C11	H27	1.099481
C11	C13	1.519528
C11	H26	1.092294
C12	C14	1.399603
C12	C15	1.392478
C13	C18	1.521679
C13	H29	1.093814
C13	H28	1.093249
C14	C16	1.387908
C14	C20	1.497603
C15	H30	1.081876
C15	C21	1.382936
C16	C22	1.383498
C16	H31	1.080809
C17	H32	1.075125
C17	C23	1.354257
C18	H35	1.091719
C18	H34	1.090052
C18	H33	1.091680
C19	H36	1.077548
C21	C22	1.384808
C21	H37	1.081545
C23	H38	1.078488

Solvation input


CPCM Dielectric	-0.02359968Eh
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	-1579.97771750	Eh
Nuclear Repulsion	2131.18828417	Eh
Electronic Energy	-3711.16600167	Eh
One Electron Energy	-6404.06162854	Eh
Two Electron Energy	2692.89562687	Eh
Potential Energy	-3154.89948406	Eh
Kinetic Energy	1574.92176656	Eh
Virial Ratio	2.00321029
Dispersion correction	-0.018165626	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.39716	-33.27887	0.11829
y	29.44409	-26.88679	2.55730
z	4.19373	-2.89914	1.29459
μ [Debye]			7.29179

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.9777175	Eh
Final Single Point Energy	-1579.99588313
CPCM Dielectric	-0.02359968	Eh
Nuclear Repulsion	2131.18828417	Eh
Dispersion correction	-0.018165626	Eh

Report data

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