triflumizole_E_CONF359_octanol

Title:	triflumizole_E_CONF359_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211551
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_CONF359_octanol
Cl	-5.322511	0.873051	0.785990
F	0.058976	0.173290	-1.806279
F	-0.539001	-1.891007	-1.730152
F	-1.784285	-0.447265	-2.717198
O	2.189402	1.470742	-0.102626
N	2.494112	-1.105031	0.985704
N	0.227440	-1.118485	0.902190
N	3.889304	-2.810983	0.924808
C	1.277850	-0.421899	0.943764
C	1.361896	1.081643	0.950725
C	2.310548	2.872216	-0.227230
C	-1.051134	-0.579021	0.851200
C	3.230492	3.188892	-1.386323
C	-1.715352	-0.375319	-0.364868
C	-1.737138	-0.329806	2.037917
C	-3.028366	0.076125	-0.380519
C	3.750789	-0.595916	1.250543
C	2.742155	2.648738	-2.722501
C	2.651312	-2.452906	0.799987
C	-0.998375	-0.637038	-1.654258
C	-3.044701	0.119065	2.025420
C	-3.683465	0.319247	0.813003
C	4.585823	-1.661641	1.213322
H	1.746461	1.413259	1.927144
H	0.352688	1.499372	0.859273
H	2.709534	3.304350	0.700689
H	1.322941	3.325146	-0.394087
H	3.320393	4.276973	-1.436521
H	4.233023	2.809256	-1.169886
H	-1.239019	-0.502825	2.982658
H	-3.545307	0.240852	-1.315274
H	3.942866	0.443665	1.445459
H	3.407011	2.957351	-3.530304
H	2.702176	1.559823	-2.731262
H	1.743196	3.019536	-2.960954
H	1.818544	-3.097142	0.570344
H	-3.558276	0.306333	2.958617
H	5.652150	-1.667843	1.374827

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	1.730289
F2	C20	1.340796
F3	C20	1.337618
F4	C20	1.335481
O5	C11	1.412208
O5	C10	1.394888
N6	C9	1.395608
N6	C17	1.381512
N6	C19	1.369660
N7	C12	1.388659
N7	C9	1.261080
N8	C23	1.374542
N8	C19	1.294768
C9	C10	1.505905
C10	H24	1.100570
C10	H25	1.096067
C11	C13	1.513300
C11	H27	1.099252
C11	H26	1.098619
C12	C14	1.400536
C12	C15	1.393200
C13	C18	1.521713
C13	H29	1.093635
C13	H28	1.092942
C14	C20	1.498359
C14	C16	1.388543
C15	C21	1.382520
C15	H30	1.081940
C16	C22	1.383025
C16	H31	1.080801
C17	C23	1.354414
C17	H32	1.074995
C18	H35	1.091911
C18	H33	1.090789
C18	H34	1.089684
C19	H36	1.077626
C21	C22	1.384936
C21	H37	1.081520
C23	H38	1.078506

Solvation input


CPCM Dielectric	-0.02429636Eh
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	-1579.97782914	Eh
Nuclear Repulsion	2162.84955561	Eh
Electronic Energy	-3742.82738476	Eh
One Electron Energy	-6467.83040301	Eh
Two Electron Energy	2725.00301826	Eh
Potential Energy	-3154.90657760	Eh
Kinetic Energy	1574.92874845	Eh
Virial Ratio	2.00320591
Dispersion correction	-0.018718518	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.37986	-32.69438	-0.31453
y	19.43052	-16.71986	2.71065
z	4.19568	-2.70411	1.49157
μ [Debye]			7.90469

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97782914	Eh
Final Single Point Energy	-1579.99654766
CPCM Dielectric	-0.02429636	Eh
Nuclear Repulsion	2162.84955561	Eh
Dispersion correction	-0.018718518	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License