triflumizole_E_CONF81_water

Title:	triflumizole_E_CONF81_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211338
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H15ClF3N3O
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

38
triflumizole_E_CONF81_water
Cl	-4.995069	1.496040	-0.548492
F	-0.784088	-2.622465	0.695245
F	0.002512	-0.975169	1.831910
F	-1.996997	-1.669085	2.186233
O	2.669108	1.892524	0.073478
N	2.735160	-0.695063	-1.141818
N	0.474942	-0.654132	-0.996040
N	4.080342	-2.444531	-1.193086
C	1.545145	0.021780	-0.996237
C	1.682024	1.521554	-0.848052
C	2.402853	1.544353	1.424170
C	-0.784966	-0.089784	-0.866838
C	1.252615	2.309647	2.056789
C	-1.615575	-0.477235	0.193382
C	-1.295130	0.775846	-1.831776
C	-2.905864	0.020833	0.294602
C	3.983287	-0.221043	-1.497354
C	1.138597	1.981941	3.538656
C	2.866217	-2.047462	-0.973335
C	-1.100906	-1.435329	1.223873
C	-2.585886	1.264962	-1.742148
C	-3.381570	0.887480	-0.674583
C	4.785370	-1.311390	-1.530599
H	0.703997	1.943499	-0.602684
H	1.965789	1.944713	-1.815296
H	3.326552	1.764035	1.962113
H	2.234921	0.464585	1.524971
H	1.416345	3.381774	1.924023
H	0.305278	2.071563	1.565836
H	-0.679305	1.055490	-2.676524
H	-3.546811	-0.261155	1.117601
H	4.190933	0.812353	-1.709152
H	2.054760	2.234459	4.074959
H	0.323393	2.538849	3.999775
H	0.942483	0.921167	3.701168
H	2.038716	-2.669078	-0.674184
H	-2.960845	1.934877	-2.503243
H	5.833791	-1.346199	-1.778051

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	1.729053
F2	C20	1.337577
F3	C20	1.341263
F4	C20	1.335574
O5	C11	1.420029
O5	C10	1.400418
N6	C9	1.396851
N6	C17	1.381637
N6	C19	1.369140
N7	C12	1.386560
N7	C9	1.265777
N8	C23	1.376586
N8	C19	1.296169
C9	C10	1.513280
C10	H25	1.093228
C10	H24	1.093060
C11	C13	1.519516
C11	H27	1.097388
C11	H26	1.091267
C12	C14	1.401462
C12	C15	1.393086
C13	C18	1.521946
C13	H29	1.093237
C13	H28	1.092653
C14	C20	1.498246
C14	C16	1.386781
C15	C21	1.383228
C15	H30	1.082146
C16	C22	1.384447
C16	H31	1.080582
C17	C23	1.353994
C17	H32	1.075120
C18	H33	1.091211
C18	H35	1.090923
C18	H34	1.089649
C19	H36	1.077337
C21	C22	1.383944
C21	H37	1.081039
C23	H38	1.077790

Solvation input


CPCM Dielectric	-0.02766100Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1579.96667119	Eh
Nuclear Repulsion	2186.96503285	Eh
Electronic Energy	-3766.93170404	Eh
One Electron Energy	-6515.53364597	Eh
Two Electron Energy	2748.60194192	Eh
Potential Energy	-3154.88387124	Eh
Kinetic Energy	1574.91720005	Eh
Virial Ratio	2.00320618
Dispersion correction	-0.020545366	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.23803	-26.84891	-0.61088
y	18.51474	-15.91157	2.60317
z	3.78796	-4.37968	-0.59172
μ [Debye]			6.96090

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96667119	Eh
CPCM Dielectric	-0.027661	Eh
Nuclear Repulsion	2186.96503285	Eh
Dispersion correction	-0.020545366	Eh

Report data

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