triflumizole_E_CONF354_octanol

Title:	triflumizole_E_CONF354_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211552
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_CONF354_octanol
Cl	-4.947689	1.614893	-0.461088
F	-1.865947	-1.438125	2.325135
F	-0.811490	-2.588663	0.850603
F	0.115059	-0.858642	1.731072
O	2.466278	1.029590	0.633241
N	2.602838	-1.070802	-1.238597
N	0.341094	-0.892785	-1.181836
N	3.841096	-2.838076	-1.688561
C	1.450576	-0.321521	-0.996160
C	1.664790	1.088595	-0.512709
C	2.559477	2.260049	1.330474
C	-0.876062	-0.255144	-0.975323
C	1.390194	2.504643	2.269728
C	-1.619674	-0.479232	0.189546
C	-1.419080	0.551174	-1.972306
C	-2.871257	0.100076	0.345716
C	3.908022	-0.625960	-1.321677
C	1.572659	3.802843	3.041664
C	2.634957	-2.419483	-1.472118
C	-1.048855	-1.342081	1.273078
C	-2.666247	1.129499	-1.820410
C	-3.385657	0.899179	-0.659981
C	4.645264	-1.726640	-1.604612
H	0.689656	1.545120	-0.319228
H	2.132148	1.681598	-1.312102
H	2.665245	3.095152	0.625088
H	3.487810	2.210106	1.904655
H	0.450113	2.543713	1.711919
H	1.309699	1.665982	2.965401
H	-0.859816	0.717774	-2.883425
H	-3.449187	-0.062565	1.244542
H	4.196203	0.401278	-1.187893
H	2.489481	3.790051	3.634411
H	1.624542	4.664727	2.373615
H	0.742860	3.972168	3.728034
H	1.740753	-3.020778	-1.457026
H	-3.067397	1.755329	-2.605874
H	5.712434	-1.783296	-1.750243

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	1.729667
F2	C20	1.335548
F3	C20	1.337458
F4	C20	1.340958
O5	C11	1.417339
O5	C10	1.399666
N6	C9	1.395674
N6	C17	1.381409
N6	C19	1.369125
N7	C12	1.389497
N7	C9	1.261653
N8	C23	1.374418
N8	C19	1.294928
C9	C10	1.506001
C10	H25	1.099593
C10	H24	1.093954
C11	C13	1.519621
C11	H26	1.098250
C11	H27	1.092694
C12	C14	1.400034
C12	C15	1.392477
C13	C18	1.521349
C13	H28	1.093814
C13	H29	1.092608
C14	C20	1.498127
C14	C16	1.387965
C15	C21	1.383097
C15	H30	1.081975
C16	C22	1.383691
C16	H31	1.080899
C17	C23	1.354649
C17	H32	1.075251
C18	H33	1.091822
C18	H34	1.091708
C18	H35	1.090111
C19	H36	1.077675
C21	C22	1.384628
C21	H37	1.081452
C23	H38	1.078550

Solvation input


CPCM Dielectric	-0.02554549Eh
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	-1579.97655734	Eh
Nuclear Repulsion	2162.25198627	Eh
Electronic Energy	-3742.22854361	Eh
One Electron Energy	-6466.54509828	Eh
Two Electron Energy	2724.31655467	Eh
Potential Energy	-3154.90241393	Eh
Kinetic Energy	1574.92585660	Eh
Virial Ratio	2.00320695
Dispersion correction	-0.018794431	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.67433	-27.84977	-0.17545
y	24.11827	-20.90712	3.21115
z	2.27475	-2.74033	-0.46557
μ [Debye]			8.25949

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97655734	Eh
Final Single Point Energy	-1579.99535177
CPCM Dielectric	-0.02554549	Eh
Nuclear Repulsion	2162.25198627	Eh
Dispersion correction	-0.018794431	Eh

Report data

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