triflumizole_E_CONF243_octanol

Title:	triflumizole_E_CONF243_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432886
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H15ClF3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triflumizole_E_CONF243_octanol
Cl	-5.068810	1.590237	-0.209962
F	-2.530925	-2.576772	1.465497
F	-1.114278	-2.999533	-0.090842
F	-0.505310	-1.884841	1.644702
O	2.265909	1.671646	0.561013
N	2.567432	-0.941031	-0.621052
N	0.332357	-0.668561	-0.908556
N	3.948343	-2.257603	-1.726475
C	1.360835	-0.341149	-0.256143
C	1.417786	0.615614	0.906033
C	2.486551	2.566424	1.635393
C	-0.919592	-0.111934	-0.678866
C	3.450917	3.646795	1.199146
C	-1.879431	-0.779441	0.090924
C	-1.269933	1.085034	-1.298272
C	-3.154262	-0.250458	0.237221
C	3.805652	-0.806228	-0.022128
C	2.948813	4.486264	0.034178
C	2.726954	-1.835656	-1.645974
C	-1.513008	-2.061295	0.773166
C	-2.540155	1.613362	-1.156777
C	-3.475791	0.940588	-0.388718
C	4.632504	-1.622976	-0.717369
H	1.775094	0.074042	1.794083
H	0.406764	0.967637	1.139280
H	2.894000	2.025149	2.500125
H	1.535309	3.013578	1.956670
H	3.626798	4.286668	2.067613
H	4.415904	3.195281	0.952211
H	-0.540688	1.600506	-1.909006
H	-3.899044	-0.757041	0.834667
H	3.995072	-0.162066	0.817087
H	2.824578	3.893686	-0.872393
H	1.986470	4.948723	0.263532
H	3.650307	5.289055	-0.195703
H	1.906644	-2.125373	-2.281827
H	-2.792126	2.544824	-1.645206
H	5.684723	-1.790004	-0.549607

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	1.729655
F2	C20	1.334614
F3	C20	1.336333
F4	C20	1.343937
O5	C11	1.415487
O5	C10	1.397696
N6	C17	1.382053
N6	C19	1.369769
N6	C9	1.396028
N7	C12	1.389233
N7	C9	1.261193
N8	C23	1.374454
N8	C19	1.294724
C9	C10	1.506417
C10	H24	1.099819
C10	H25	1.095669
C11	H26	1.098524
C11	C13	1.512453
C11	H27	1.099103
C12	C15	1.392528
C12	C14	1.399798
C13	H29	1.093637
C13	H28	1.092981
C13	C18	1.521173
C14	C16	1.387955
C14	C20	1.497621
C15	H30	1.081899
C15	C21	1.382973
C16	H31	1.080865
C16	C22	1.383391
C17	H32	1.074759
C17	C23	1.354297
C18	H35	1.090602
C18	H34	1.092051
C18	H33	1.090162
C19	H36	1.077568
C21	C22	1.384902
C21	H37	1.081515
C23	H38	1.078521

Solvation input


CPCM Dielectric	-0.02274104Eh
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	-1579.97889248	Eh
Nuclear Repulsion	2130.02089756	Eh
Electronic Energy	-3709.99979004	Eh
One Electron Energy	-6401.80255336	Eh
Two Electron Energy	2691.80276332	Eh
Potential Energy	-3154.90514180	Eh
Kinetic Energy	1574.92624932	Eh
Virial Ratio	2.00320818
Dispersion correction	-0.018095952	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.53993	-36.55415	-0.01423
y	30.11000	-27.72353	2.38647
z	1.96636	-0.40749	1.55886
μ [Debye]			7.24547

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97889248	Eh
Final Single Point Energy	-1579.99698844
CPCM Dielectric	-0.02274104	Eh
Nuclear Repulsion	2130.02089756	Eh
Dispersion correction	-0.018095952	Eh

Report data

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