triflumizole_E_CONF115_octanol

Title:	triflumizole_E_CONF115_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211655
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_CONF115_octanol
Cl	-4.637461	1.917973	-0.436972
F	-0.933186	-2.843051	0.030646
F	-0.211206	-1.634329	1.653934
F	-2.279751	-2.202269	1.575661
O	0.827302	1.203228	1.050989
N	2.826170	-1.187860	-0.797658
N	0.633081	-0.663287	-0.999401
N	4.890076	-1.958838	-0.897017
C	1.716543	-0.425087	-0.408947
C	2.004115	0.578662	0.677962
C	0.960122	2.101393	2.134915
C	-0.581531	-0.025687	-0.800973
C	1.611850	3.421770	1.760421
C	-1.559706	-0.574488	0.034671
C	-0.898597	1.104026	-1.550881
C	-2.805158	0.028475	0.148040
C	2.825689	-2.188338	-1.747115
C	0.879715	4.157338	0.649183
C	4.106489	-1.101163	-0.323181
C	-1.248339	-1.808632	0.821358
C	-2.136928	1.705493	-1.442185
C	-3.083121	1.166700	-0.585508
C	4.100950	-2.644884	-1.788019
H	2.758015	1.280213	0.291945
H	2.470157	0.053243	1.524435
H	1.511245	1.627323	2.958642
H	-0.057282	2.280934	2.489702
H	1.629098	4.035460	2.665457
H	2.660543	3.272251	1.486270
H	-0.159384	1.518079	-2.223344
H	-3.561305	-0.380664	0.803137
H	1.937959	-2.471577	-2.283929
H	-0.160513	4.349455	0.919948
H	1.348016	5.120051	0.440196
H	0.873408	3.586234	-0.279796
H	4.404168	-0.395514	0.435734
H	-2.357530	2.590265	-2.023851
H	4.498906	-3.431429	-2.409493

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	1.732757
F2	C20	1.339615
F3	C20	1.341346
F4	C20	1.337062
O5	C11	1.413944
O5	C10	1.383517
N6	C9	1.401496
N6	C17	1.379284
N6	C19	1.368160
N7	C12	1.386070
N7	C9	1.256688
N8	C23	1.373777
N8	C19	1.295725
C9	C10	1.507176
C10	H25	1.099899
C10	H24	1.099795
C11	C13	1.519339
C11	H26	1.098638
C11	H27	1.092346
C12	C14	1.398681
C12	C15	1.392532
C13	C18	1.520504
C13	H29	1.094199
C13	H28	1.093619
C14	C20	1.496308
C14	C16	1.388369
C15	C21	1.380957
C15	H30	1.081703
C16	C22	1.382357
C16	H31	1.080882
C17	C23	1.355138
C17	H32	1.075387
C18	H33	1.091923
C18	H34	1.090778
C18	H35	1.090505
C19	H36	1.078195
C21	C22	1.385451
C21	H37	1.081583
C23	H38	1.078542

Solvation input


CPCM Dielectric	-0.02395057Eh
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	-1579.97515892	Eh
Nuclear Repulsion	2188.16538018	Eh
Electronic Energy	-3768.14053910	Eh
One Electron Energy	-6518.49242896	Eh
Two Electron Energy	2750.35188986	Eh
Potential Energy	-3154.90764300	Eh
Kinetic Energy	1574.93248408	Eh
Virial Ratio	2.00320184
Dispersion correction	-0.019773604	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.45574	-25.94237	0.51338
y	25.33116	-23.25397	2.07719
z	2.02789	-1.51330	0.51459
μ [Debye]			5.59374

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97515892	Eh
Final Single Point Energy	-1579.99493253
CPCM Dielectric	-0.02395057	Eh
Nuclear Repulsion	2188.16538018	Eh
Dispersion correction	-0.019773604	Eh

Report data

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