triflumizole_E_CONF119_octanol

Title:	triflumizole_E_CONF119_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211653
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_CONF119_octanol
Cl	-4.686772	1.755135	0.904566
F	-0.191320	-1.143622	-1.903017
F	-0.889018	-2.712976	-0.610873
F	-2.247036	-1.759205	-1.972542
O	0.862892	1.529443	-0.513270
N	2.805205	-1.309802	0.634234
N	0.610583	-0.831991	0.935376
N	3.976911	-3.011817	1.400986
C	1.699306	-0.478729	0.416376
C	1.991510	0.728641	-0.439685
C	0.731306	2.270802	-1.710018
C	-0.605502	-0.173285	0.867235
C	1.697868	3.437278	-1.816529
C	-1.564669	-0.518694	-0.091248
C	-0.952015	0.743367	1.858008
C	-2.817673	0.080839	-0.081277
C	4.075771	-1.183824	0.107652
C	1.590189	4.422805	-0.663664
C	2.814679	-2.438961	1.406585
C	-1.227507	-1.530505	-1.139669
C	-2.197655	1.337974	1.873160
C	-3.123961	1.008509	0.895864
C	4.773810	-2.239367	0.592490
H	2.312181	0.368337	-1.427916
H	2.849882	1.260135	-0.006931
H	-0.297743	2.637137	-1.713917
H	0.843809	1.610479	-2.579806
H	2.726131	3.072435	-1.904237
H	1.482434	3.945259	-2.760900
H	-0.228625	0.994143	2.622237
H	-3.557221	-0.170752	-0.828512
H	4.371217	-0.386269	-0.551463
H	1.849106	3.964378	0.291525
H	2.261731	5.269813	-0.809518
H	0.577131	4.820565	-0.573971
H	1.939616	-2.773005	1.939178
H	-2.441962	2.054963	2.645408
H	5.806048	-2.488122	0.403156

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	1.732023
F2	C20	1.343898
F3	C20	1.338820
F4	C20	1.336196
O5	C11	1.413907
O5	C10	1.385813
N6	C9	1.400413
N6	C17	1.381122
N6	C19	1.368070
N7	C12	1.384702
N7	C9	1.256771
N8	C23	1.373096
N8	C19	1.295754
C9	C10	1.508630
C10	H24	1.099659
C10	H25	1.098437
C11	C13	1.518635
C11	H27	1.097823
C11	H26	1.092318
C12	C14	1.399285
C12	C15	1.393540
C13	C18	1.520512
C13	H28	1.094590
C13	H29	1.093752
C14	C20	1.495535
C14	C16	1.389085
C15	C21	1.380364
C15	H30	1.081771
C16	C22	1.381734
C16	H31	1.081013
C17	C23	1.355174
C17	H32	1.076018
C18	H35	1.092037
C18	H34	1.090717
C18	H33	1.090678
C19	H36	1.077486
C21	C22	1.386253
C21	H37	1.081724
C23	H38	1.078537

Solvation input


CPCM Dielectric	-0.02434700Eh
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	-1579.97502155	Eh
Nuclear Repulsion	2182.27820256	Eh
Electronic Energy	-3762.25322411	Eh
One Electron Energy	-6506.70599733	Eh
Two Electron Energy	2744.45277322	Eh
Potential Energy	-3154.90474870	Eh
Kinetic Energy	1574.92972715	Eh
Virial Ratio	2.00320350
Dispersion correction	-0.019476888	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.90377	-27.82783	1.07594
y	25.58831	-23.02217	2.56614
z	-1.97528	1.03225	-0.94303
μ [Debye]			7.46788

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97502155	Eh
Final Single Point Energy	-1579.99449844
CPCM Dielectric	-0.024347	Eh
Nuclear Repulsion	2182.27820256	Eh
Dispersion correction	-0.019476888	Eh

Report data

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