triflumizole_E_CONF167_octanol

Title:	triflumizole_E_CONF167_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211623
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_CONF167_octanol
Cl	-5.155179	1.464745	-0.263891
F	-0.322407	-1.630468	1.622944
F	-2.326142	-2.403283	1.644102
F	-0.997969	-2.917655	0.037710
O	2.223694	1.929891	0.110893
N	2.563398	-0.756377	-0.891174
N	0.309280	-0.600965	-1.058048
N	4.704968	-1.280050	-0.942869
C	1.357221	-0.177650	-0.498210
C	1.430977	0.874058	0.580186
C	2.103789	3.118590	0.874831
C	-0.952731	-0.080270	-0.802701
C	2.609413	3.009450	2.303062
C	-1.838451	-0.718600	0.073458
C	-1.391833	1.042216	-1.500393
C	-3.129910	-0.238205	0.240691
C	2.708249	-1.725456	-1.864681
C	4.054956	2.552331	2.414060
C	3.812548	-0.534644	-0.374180
C	-1.376673	-1.918900	0.840891
C	-2.678117	1.522961	-1.336924
C	-3.540976	0.876558	-0.467855
C	4.028052	-2.027076	-1.877657
H	1.833916	0.416760	1.493809
H	0.415593	1.209113	0.818449
H	1.058585	3.455841	0.876986
H	2.684398	3.867439	0.332231
H	2.503026	4.003643	2.745625
H	1.961811	2.355530	2.894554
H	-0.719206	1.534261	-2.190261
H	-3.817881	-0.723440	0.918585
H	1.876359	-2.096052	-2.436517
H	4.724027	3.194267	1.837847
H	4.391419	2.573246	3.451142
H	4.195171	1.530446	2.058996
H	4.006369	0.180057	0.407608
H	-3.000308	2.395536	-1.888772
H	4.534265	-2.743363	-2.505387

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	1.730091
F2	C20	1.343978
F3	C20	1.334641
F4	C20	1.336424
O5	C11	1.418092
O5	C10	1.401221
N6	C9	1.394349
N6	C17	1.381236
N6	C19	1.369972
N7	C12	1.388883
N7	C9	1.261267
N8	C23	1.374806
N8	C19	1.294392
C9	C10	1.508134
C10	H24	1.098266
C10	H25	1.095461
C11	C13	1.519016
C11	H26	1.098269
C11	H27	1.091923
C12	C14	1.399864
C12	C15	1.392681
C13	C18	1.520156
C13	H29	1.094012
C13	H28	1.093435
C14	C20	1.497636
C14	C16	1.388025
C15	C21	1.382883
C15	H30	1.081875
C16	C22	1.383369
C16	H31	1.080878
C17	C23	1.353892
C17	H32	1.075351
C18	H33	1.091677
C18	H35	1.090862
C18	H34	1.090497
C19	H36	1.076827
C21	C22	1.384790
C21	H37	1.081541
C23	H38	1.078593

Solvation input


CPCM Dielectric	-0.02250521Eh
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	-1579.97694750	Eh
Nuclear Repulsion	2142.37304857	Eh
Electronic Energy	-3722.34999607	Eh
One Electron Energy	-6426.43307370	Eh
Two Electron Energy	2704.08307763	Eh
Potential Energy	-3154.90189511	Eh
Kinetic Energy	1574.92494761	Eh
Virial Ratio	2.00320777
Dispersion correction	-0.018908993	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.28685	-36.12443	-0.83758
y	24.27393	-22.31386	1.96007
z	5.35104	-4.75441	0.59663
μ [Debye]			5.62616

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.9769475	Eh
Final Single Point Energy	-1579.9958565
CPCM Dielectric	-0.02250521	Eh
Nuclear Repulsion	2142.37304857	Eh
Dispersion correction	-0.018908993	Eh

Report data

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