triflumizole_E_CONF302_octanol

Title:	triflumizole_E_CONF302_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211567
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_CONF302_octanol
Cl	-5.337481	0.739484	0.906025
F	-1.812807	-0.080212	-2.764822
F	0.045197	0.371408	-1.786074
F	-0.596093	-1.671429	-1.992378
O	2.197218	1.478365	0.126384
N	2.481231	-1.235599	0.794926
N	0.216797	-1.230289	0.712579
N	4.627404	-1.696822	0.999396
C	1.268153	-0.550246	0.860663
C	1.354179	0.935344	1.096266
C	2.375048	2.873496	0.260706
C	-1.060689	-0.687629	0.749119
C	3.305082	3.361081	-0.828783
C	-1.736960	-0.334707	-0.425347
C	-1.733628	-0.587615	1.964704
C	-3.051538	0.108632	-0.372474
C	2.639582	-2.550161	0.403549
C	2.783049	3.117403	-2.236955
C	3.725095	-0.779326	1.143147
C	-1.028749	-0.430783	-1.742037
C	-3.042855	-0.146273	2.020650
C	-3.695414	0.197463	0.848512
C	3.962957	-2.806275	0.532271
H	1.723470	1.115466	2.117159
H	0.346834	1.365150	1.053845
H	2.794123	3.110359	1.248298
H	1.406690	3.388985	0.191756
H	3.453707	4.431956	-0.668728
H	4.286477	2.894899	-0.703777
H	-1.224989	-0.873086	2.876006
H	-3.578551	0.386572	-1.274303
H	1.813864	-3.154488	0.072072
H	3.471018	3.522734	-2.980087
H	2.662317	2.055277	-2.449176
H	1.814880	3.598305	-2.391216
H	3.906597	0.219826	1.501876
H	-3.546827	-0.076281	2.975062
H	4.480845	-3.726789	0.313568

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	1.730167
F2	C20	1.335566
F3	C20	1.341197
F4	C20	1.337559
O5	C11	1.412819
O5	C10	1.395083
N6	C9	1.394843
N6	C17	1.380697
N6	C19	1.369905
N7	C12	1.388447
N7	C9	1.260848
N8	C23	1.374984
N8	C19	1.294845
C9	C10	1.506614
C10	H24	1.100474
C10	H25	1.096028
C11	C13	1.513172
C11	H27	1.099182
C11	H26	1.098666
C12	C14	1.400452
C12	C15	1.393017
C13	C18	1.521462
C13	H29	1.093658
C13	H28	1.092923
C14	C20	1.498154
C14	C16	1.388330
C15	C21	1.382747
C15	H30	1.081979
C16	C22	1.383212
C16	H31	1.080874
C17	C23	1.354062
C17	H32	1.075592
C18	H35	1.091977
C18	H33	1.090798
C18	H34	1.089828
C19	H36	1.077002
C21	C22	1.384881
C21	H37	1.081568
C23	H38	1.078603

Solvation input


CPCM Dielectric	-0.02395996Eh
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	-1579.97867070	Eh
Nuclear Repulsion	2159.00343508	Eh
Electronic Energy	-3738.98210578	Eh
One Electron Energy	-6460.15013294	Eh
Two Electron Energy	2721.16802716	Eh
Potential Energy	-3154.90627682	Eh
Kinetic Energy	1574.92760612	Eh
Virial Ratio	2.00320717
Dispersion correction	-0.018578390	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.75223	-32.60041	-0.84818
y	17.28799	-15.74007	1.54792
z	6.68067	-5.17169	1.50898
μ [Debye]			5.90249

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.9786707	Eh
Final Single Point Energy	-1579.99724909
CPCM Dielectric	-0.02395996	Eh
Nuclear Repulsion	2159.00343508	Eh
Dispersion correction	-0.018578390	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License