triflumizole_E_CONF155_octanol

Title:	triflumizole_E_CONF155_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432912
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_CONF155_octanol
Cl	-5.249679	1.415854	-0.174565
F	-2.467078	-2.576097	1.532926
F	-1.083247	-2.972258	-0.059617
F	-0.468608	-1.795643	1.632628
O	2.175306	1.809818	0.476522
N	2.489264	-0.757946	-0.738358
N	0.239453	-0.588514	-0.960291
N	4.621285	-1.321382	-0.732105
C	1.270290	-0.209984	-0.340328
C	1.317084	0.758705	0.813407
C	2.373829	2.711706	1.550343
C	-1.030336	-0.086545	-0.705640
C	3.414873	3.739402	1.165149
C	-1.937983	-0.783890	0.100645
C	-1.454654	1.079016	-1.338940
C	-3.234645	-0.316746	0.265515
C	2.678700	-1.592609	-1.822049
C	4.786278	3.146970	0.876448
C	3.707349	-0.636827	-0.122049
C	-1.494633	-2.033120	0.797573
C	-2.745854	1.546926	-1.177188
C	-3.629658	0.843237	-0.376199
C	3.992344	-1.919629	-1.798400
H	1.658473	0.225159	1.712498
H	0.303706	1.115322	1.028352
H	2.702007	2.164674	2.445728
H	1.427760	3.206204	1.806598
H	3.062251	4.316415	0.305916
H	3.485479	4.444361	1.997303
H	-0.765701	1.617058	-1.976384
H	-3.939147	-0.847476	0.890217
H	1.878641	-1.862560	-2.488223
H	5.515859	3.933996	0.681967
H	5.154557	2.565225	1.724225
H	4.775043	2.493770	0.003748
H	3.862193	-0.043935	0.763520
H	-3.055690	2.454513	-1.677217
H	4.526143	-2.554532	-2.487839

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	1.730033
F2	C20	1.334623
F3	C20	1.336411
F4	C20	1.344038
O5	C11	1.416300
O5	C10	1.398168
N6	C19	1.370488
N6	C17	1.380918
N6	C9	1.394485
N7	C12	1.388951
N7	C9	1.261057
N8	C19	1.294628
N8	C23	1.374937
C9	C10	1.507200
C10	H24	1.099810
C10	H25	1.095588
C11	H26	1.099390
C11	C13	1.512715
C11	H27	1.097835
C12	C15	1.392712
C12	C14	1.400075
C13	H29	1.092901
C13	C18	1.521537
C13	H28	1.093420
C14	C16	1.388070
C14	C20	1.497613
C15	H30	1.081887
C15	C21	1.382860
C16	H31	1.080856
C16	C22	1.383254
C17	C23	1.353943
C17	H32	1.075526
C18	H33	1.090652
C18	H35	1.090138
C18	H34	1.092146
C19	H36	1.076908
C21	C22	1.384872
C21	H37	1.081546
C23	H38	1.078596

Solvation input


CPCM Dielectric	-0.02258539Eh
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	-1579.97944484	Eh
Nuclear Repulsion	2129.14978100	Eh
Electronic Energy	-3709.12922585	Eh
One Electron Energy	-6400.12157974	Eh
Two Electron Energy	2690.99235389	Eh
Potential Energy	-3154.90178312	Eh
Kinetic Energy	1574.92233828	Eh
Virial Ratio	2.00321102
Dispersion correction	-0.018444227	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.47447	-40.13915	-0.66469
y	26.68799	-24.81505	1.87294
z	1.62076	-0.96748	0.65328
μ [Debye]			5.31746

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97944484	Eh
Final Single Point Energy	-1579.99788907
CPCM Dielectric	-0.02258539	Eh
Nuclear Repulsion	2129.149781	Eh
Dispersion correction	-0.018444227	Eh

Report data

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