triflumizole_E_CONF84_octanol

Title:	triflumizole_E_CONF84_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211501
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H15ClF3N3O
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

38
triflumizole_E_CONF84_octanol
Cl	-4.399888	2.082220	0.700977
F	-0.834830	-2.743795	-0.056347
F	-2.343442	-2.111378	-1.446765
F	-0.290999	-1.585233	-1.781830
O	1.032077	1.132327	-1.386348
N	2.928106	-1.383913	0.497057
N	0.832418	-0.629262	0.877863
N	4.884096	-2.400291	0.422324
C	1.847988	-0.565369	0.140467
C	2.069061	0.253529	-1.115901
C	1.212683	2.433332	-0.854309
C	-0.372719	0.036651	0.745695
C	0.023836	3.288989	-1.230433
C	-1.422256	-0.468406	-0.034094
C	-0.622002	1.145225	1.554557
C	-2.656443	0.167367	-0.047314
C	2.967678	-2.239782	1.578502
C	0.116564	4.670267	-0.601268
C	4.120006	-1.530725	-0.159674
C	-1.225418	-1.721809	-0.828525
C	-1.848993	1.780468	1.542056
C	-2.859196	1.293161	0.729436
C	4.177098	-2.846344	1.512621
H	2.170970	-0.439300	-1.956934
H	3.029783	0.775580	-1.026915
H	2.137692	2.873278	-1.250889
H	1.322910	2.399342	0.237247
H	-0.032678	3.376651	-2.318712
H	-0.895177	2.797145	-0.902709
H	0.160461	1.508518	2.207539
H	-3.465922	-0.210966	-0.655754
H	2.149982	-2.328920	2.271310
H	0.133178	4.612235	0.488980
H	1.018165	5.198965	-0.916876
H	-0.737579	5.286751	-0.881941
H	4.370257	-0.983210	-1.054073
H	-2.012033	2.646463	2.169340
H	4.581336	-3.584719	2.187140

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	1.731230
F2	C20	1.339132
F3	C20	1.335651
F4	C20	1.341858
O5	C11	1.417144
O5	C10	1.385916
N6	C9	1.401366
N6	C17	1.379710
N6	C19	1.368749
N7	C12	1.383208
N7	C9	1.256669
N8	C23	1.373884
N8	C19	1.295647
C9	C10	1.515892
C10	H25	1.097015
C10	H24	1.094410
C11	C13	1.512275
C11	H26	1.098394
C11	H27	1.097634
C12	C14	1.401671
C12	C15	1.394753
C13	C18	1.520650
C13	H28	1.093266
C13	H29	1.092657
C14	C20	1.496959
C14	C16	1.388380
C15	C21	1.381737
C15	H30	1.081950
C16	C22	1.382701
C16	H31	1.081014
C17	C23	1.354605
C17	H32	1.075433
C18	H33	1.091918
C18	H34	1.091794
C18	H35	1.090133
C19	H36	1.078122
C21	C22	1.385038
C21	H37	1.081672
C23	H38	1.078695

Solvation input


CPCM Dielectric	-0.02561594Eh
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	-1579.97709860	Eh
Nuclear Repulsion	2204.31771727	Eh
Electronic Energy	-3784.29481587	Eh
One Electron Energy	-6550.62553842	Eh
Two Electron Energy	2766.33072255	Eh
Potential Energy	-3154.89756195	Eh
Kinetic Energy	1574.92046335	Eh
Virial Ratio	2.00321072
Dispersion correction	-0.021020665	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.36441	-21.90214	0.46227
y	25.60468	-23.56187	2.04280
z	0.79766	-0.61656	0.18110
μ [Debye]			5.34355

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.9770986	Eh
CPCM Dielectric	-0.02561594	Eh
Nuclear Repulsion	2204.31771727	Eh
Dispersion correction	-0.021020665	Eh

Report data

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