triflumizole_E_CONF29_octanol

Title:	triflumizole_E_CONF29_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211569
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_CONF29_octanol
Cl	-4.460553	1.851671	0.973212
F	-2.070169	-1.164021	-2.440220
F	0.035658	-0.906149	-2.132960
F	-1.003532	-2.513986	-1.156054
O	1.392834	1.900942	0.639091
N	2.919581	-1.440951	0.682609
N	0.720894	-0.931296	0.610106
N	4.928640	-2.345494	0.797126
C	1.895054	-0.484769	0.698876
C	2.382161	0.948701	0.824345
C	1.126840	2.228077	-0.714034
C	-0.463157	-0.224838	0.695200
C	-0.047170	3.181514	-0.765161
C	-1.404738	-0.348568	-0.335453
C	-0.815602	0.498874	1.834459
C	-2.630679	0.300711	-0.253207
C	2.745180	-2.804366	0.558076
C	-0.436210	3.509944	-2.197803
C	4.265540	-1.232911	0.824681
C	-1.108133	-1.228254	-1.512904
C	-2.041382	1.125403	1.929989
C	-2.936189	1.039420	0.874210
C	3.989761	-3.334485	0.627876
H	3.215382	1.096749	0.125452
H	2.789863	1.076343	1.832583
H	0.905102	1.329782	-1.301485
H	2.015362	2.688956	-1.166686
H	-0.900159	2.733524	-0.249643
H	0.203106	4.098802	-0.225483
H	-0.121454	0.564390	2.661386
H	-3.352582	0.227354	-1.054301
H	1.774722	-3.248540	0.425575
H	0.390040	3.961966	-2.749816
H	-0.747065	2.615506	-2.741467
H	-1.269468	4.212452	-2.224292
H	4.700726	-0.254805	0.951023
H	-2.289671	1.688642	2.819368
H	4.269286	-4.374297	0.564212

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	1.730098
F2	C20	1.337742
F3	C20	1.340328
F4	C20	1.338428
O5	C11	1.417292
O5	C10	1.385586
N6	C9	1.401501
N6	C17	1.380154
N6	C19	1.369332
N7	C12	1.381413
N7	C9	1.259332
N8	C23	1.374133
N8	C19	1.295493
C9	C10	1.519162
C10	H24	1.097555
C10	H25	1.095015
C11	C13	1.513260
C11	H27	1.098533
C11	H26	1.095993
C12	C14	1.401474
C12	C15	1.394951
C13	C18	1.520421
C13	H29	1.093301
C13	H28	1.092723
C14	C20	1.499404
C14	C16	1.389697
C15	C21	1.379928
C15	H30	1.081639
C16	C22	1.382062
C16	H31	1.080869
C17	C23	1.354577
C17	H32	1.075470
C18	H34	1.091889
C18	H33	1.091664
C18	H35	1.090201
C19	H36	1.077980
C21	C22	1.386630
C21	H37	1.081610
C23	H38	1.078609

Solvation input


CPCM Dielectric	-0.02467841Eh
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	-1579.97677792	Eh
Nuclear Repulsion	2205.51443252	Eh
Electronic Energy	-3785.49121044	Eh
One Electron Energy	-6552.92452104	Eh
Two Electron Energy	2767.43331061	Eh
Potential Energy	-3154.89583678	Eh
Kinetic Energy	1574.91905886	Eh
Virial Ratio	2.00321142
Dispersion correction	-0.021253050	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.95509	-19.70199	0.25309
y	19.05449	-17.43369	1.62080
z	1.83639	-1.31628	0.52011
μ [Debye]			4.37423

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97677792	Eh
Final Single Point Energy	-1579.99803097
CPCM Dielectric	-0.02467841	Eh
Nuclear Repulsion	2205.51443252	Eh
Dispersion correction	-0.021253050	Eh

Report data

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