triflumizole_E_CONF71_octanol

Title:	triflumizole_E_CONF71_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211515
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_CONF71_octanol
Cl	-4.459062	2.035300	-0.384937
F	0.121452	-1.232900	1.749663
F	-1.938105	-1.807393	1.940626
F	-0.719286	-2.685705	0.407403
O	1.171941	1.480849	0.392830
N	2.858323	-1.368315	-1.064101
N	0.677808	-0.757351	-1.154405
N	3.868260	-3.059092	-2.052993
C	1.819048	-0.507310	-0.690372
C	2.230039	0.600156	0.246799
C	1.189764	2.245880	1.579071
C	-0.497428	-0.063045	-0.916905
C	-0.068308	3.086547	1.627968
C	-1.372354	-0.442749	0.107010
C	-0.897225	0.939870	-1.797964
C	-2.588956	0.207932	0.270435
C	4.173402	-1.343448	-0.642640
C	-0.120937	3.941412	2.884581
C	2.742279	-2.432954	-1.914908
C	-0.982179	-1.539303	1.046263
C	-2.105579	1.587549	-1.638896
C	-2.944204	1.222405	-0.597229
C	4.770516	-2.389993	-1.263139
H	3.120832	1.099343	-0.158680
H	2.535693	0.143362	1.199424
H	2.079000	2.890619	1.610458
H	1.241189	1.587210	2.457016
H	-0.111729	3.725608	0.742280
H	-0.940908	2.429500	1.584975
H	-0.242399	1.219540	-2.612294
H	-3.261690	-0.068843	1.069981
H	4.565161	-0.611718	0.042224
H	-0.108852	3.329393	3.788483
H	0.725669	4.628471	2.939810
H	-1.030180	4.542344	2.910472
H	1.808368	-2.682295	-2.390777
H	-2.388099	2.374301	-2.325375
H	5.800365	-2.700673	-1.184846

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	1.732242
F2	C20	1.344119
F3	C20	1.336245
F4	C20	1.338466
O5	C11	1.411651
O5	C10	1.384383
N6	C9	1.400391
N6	C17	1.381188
N6	C19	1.367770
N7	C12	1.385513
N7	C9	1.257090
N8	C23	1.373182
N8	C19	1.295743
C9	C10	1.507874
C10	H25	1.099809
C10	H24	1.098687
C11	C13	1.513888
C11	H26	1.098824
C11	H27	1.098762
C12	C14	1.399311
C12	C15	1.393535
C13	C18	1.520737
C13	H29	1.093156
C13	H28	1.093036
C14	C20	1.495615
C14	C16	1.389321
C15	C21	1.380185
C15	H30	1.081733
C16	C22	1.381375
C16	H31	1.080948
C17	C23	1.355294
C17	H32	1.076077
C18	H34	1.091715
C18	H33	1.091674
C18	H35	1.090189
C19	H36	1.077410
C21	C22	1.386251
C21	H37	1.081688
C23	H38	1.078536

Solvation input


CPCM Dielectric	-0.02414459Eh
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	-1579.97657449	Eh
Nuclear Repulsion	2196.54907956	Eh
Electronic Energy	-3776.52565405	Eh
One Electron Energy	-6535.29754895	Eh
Two Electron Energy	2758.77189490	Eh
Potential Energy	-3154.90780234	Eh
Kinetic Energy	1574.93122785	Eh
Virial Ratio	2.00320353
Dispersion correction	-0.020149339	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.49602	-20.36476	1.13125
y	23.17828	-20.74215	2.43614
z	5.77778	-4.79140	0.98638
μ [Debye]			7.27303

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97657449	Eh
Final Single Point Energy	-1579.99672383
CPCM Dielectric	-0.02414459	Eh
Nuclear Repulsion	2196.54907956	Eh
Dispersion correction	-0.020149339	Eh

Report data

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