triflumizole_E_CONF373_octanol

Title:	triflumizole_E_CONF373_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211543
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_CONF373_octanol
Cl	-5.296613	1.179889	-0.487970
F	-0.029564	-0.728385	1.729627
F	-1.928875	-1.563850	2.283451
F	-0.708120	-2.555606	0.821792
O	2.181036	1.167054	0.752059
N	2.481229	-0.791617	-1.236859
N	0.212233	-0.787041	-1.237562
N	3.858857	-2.415205	-1.807859
C	1.268742	-0.154117	-0.965448
C	1.362816	1.228906	-0.377322
C	2.304400	2.408654	1.415596
C	-1.059796	-0.274238	-1.013052
C	3.311442	2.272163	2.537067
C	-1.770258	-0.561540	0.158866
C	-1.688582	0.461982	-2.014139
C	-3.072496	-0.107577	0.318609
C	3.746227	-0.238301	-1.277729
C	3.435886	3.563103	3.331360
C	2.622557	-2.111993	-1.569711
C	-1.113066	-1.353915	1.247236
C	-2.986029	0.913717	-1.858878
C	-3.670824	0.625446	-0.690179
C	4.570681	-1.252410	-1.633734
H	0.355074	1.586801	-0.136714
H	1.758937	1.915187	-1.141734
H	1.329557	2.722882	1.814305
H	2.627707	3.188631	0.711544
H	3.008327	1.458256	3.200953
H	4.283287	1.996863	2.119307
H	-1.154268	0.672595	-2.931031
H	-3.625919	-0.319119	1.222592
H	3.950033	0.796071	-1.068393
H	4.181581	3.466411	4.120729
H	3.738595	4.398739	2.697459
H	2.491151	3.834009	3.806033
H	1.779911	-2.782832	-1.606896
H	-3.454222	1.484593	-2.649042
H	5.639061	-1.211892	-1.775716

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	1.729591
F2	C20	1.340882
F3	C20	1.335424
F4	C20	1.337552
O5	C11	1.413177
O5	C10	1.395998
N6	C9	1.396494
N6	C17	1.381321
N6	C19	1.368998
N7	C12	1.389759
N7	C9	1.261289
N8	C23	1.374447
N8	C19	1.295025
C9	C10	1.505820
C10	H25	1.101008
C10	H24	1.096141
C11	C13	1.513427
C11	H27	1.099355
C11	H26	1.099103
C12	C14	1.400247
C12	C15	1.392683
C13	C18	1.520827
C13	H28	1.093192
C13	H29	1.093067
C14	C20	1.498102
C14	C16	1.388317
C15	C21	1.382584
C15	H30	1.081915
C16	C22	1.383102
C16	H31	1.080839
C17	C23	1.354578
C17	H32	1.074841
C18	H34	1.091673
C18	H35	1.091434
C18	H33	1.090190
C19	H36	1.077711
C21	C22	1.384883
C21	H37	1.081417
C23	H38	1.078534

Solvation input


CPCM Dielectric	-0.02505970Eh
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	-1579.97834237	Eh
Nuclear Repulsion	2138.58153810	Eh
Electronic Energy	-3718.55988047	Eh
One Electron Energy	-6419.20536535	Eh
Two Electron Energy	2700.64548488	Eh
Potential Energy	-3154.90440946	Eh
Kinetic Energy	1574.92606709	Eh
Virial Ratio	2.00320794
Dispersion correction	-0.017974119	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.81896	-35.06910	-0.25014
y	24.64826	-21.53141	3.11685
z	3.84519	-4.14174	-0.29656
μ [Debye]			7.98353

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97834237	Eh
Final Single Point Energy	-1579.99631649
CPCM Dielectric	-0.0250597	Eh
Nuclear Repulsion	2138.5815381	Eh
Dispersion correction	-0.017974119	Eh

Report data

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