triflumizole_E_CONF143_octanol

Title:	triflumizole_E_CONF143_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211643
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_CONF143_octanol
Cl	-4.406049	2.040968	0.862718
F	-0.847215	-2.721534	-0.214190
F	-2.281046	-1.941114	-1.609739
F	-0.209294	-1.414228	-1.795362
O	1.039497	1.292994	-1.136682
N	2.955625	-1.336795	0.555065
N	0.820065	-0.688483	0.937534
N	4.147396	-2.875513	1.590206
C	1.859420	-0.519020	0.250693
C	2.098655	0.431111	-0.904337
C	1.183319	2.574737	-0.550018
C	-0.383986	-0.012916	0.836311
C	0.008641	3.438334	-0.949693
C	-1.413838	-0.449624	-0.007351
C	-0.650658	1.027309	1.725546
C	-2.647175	0.187600	0.001422
C	4.175506	-1.393489	-0.091038
C	-0.089193	3.685950	-2.447610
C	3.006714	-2.261576	1.562310
C	-1.190373	-1.625925	-0.904986
C	-1.876654	1.664274	1.735501
C	-2.867987	1.246033	0.863375
C	4.886387	-2.344671	0.561842
H	2.266663	-0.173990	-1.801710
H	3.034386	0.972994	-0.717806
H	2.121145	3.035581	-0.889450
H	1.242368	2.501540	0.542963
H	-0.916108	2.987531	-0.580225
H	0.116479	4.390200	-0.423264
H	0.118261	1.336704	2.420926
H	-3.441107	-0.136389	-0.656763
H	4.431332	-0.779118	-0.936452
H	-0.907916	4.369852	-2.675175
H	0.827575	4.133748	-2.837587
H	-0.271010	2.764929	-3.001691
H	2.177445	-2.423352	2.230989
H	-2.053386	2.479350	2.424253
H	5.889666	-2.678171	0.348581

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	1.731345
F2	C20	1.339894
F3	C20	1.336259
F4	C20	1.341678
O5	C11	1.416942
O5	C10	1.385151
N6	C9	1.401094
N6	C17	1.381583
N6	C19	1.368347
N7	C12	1.384332
N7	C9	1.257270
N8	C23	1.373111
N8	C19	1.295705
C9	C10	1.514621
C10	H25	1.097280
C10	H24	1.095286
C11	C13	1.511757
C11	H26	1.098685
C11	H27	1.097020
C12	C14	1.401098
C12	C15	1.394246
C13	C18	1.521394
C13	H28	1.093111
C13	H29	1.093072
C14	C20	1.496452
C14	C16	1.388255
C15	C21	1.381626
C15	H30	1.081903
C16	C22	1.382751
C16	H31	1.080974
C17	C23	1.355120
C17	H32	1.075929
C18	H34	1.092277
C18	H33	1.090786
C18	H35	1.090111
C19	H36	1.077493
C21	C22	1.385016
C21	H37	1.081648
C23	H38	1.078551

Solvation input


CPCM Dielectric	-0.02523790Eh
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	-1579.97618529	Eh
Nuclear Repulsion	2206.43482041	Eh
Electronic Energy	-3786.41100570	Eh
One Electron Energy	-6554.94905231	Eh
Two Electron Energy	2768.53804661	Eh
Potential Energy	-3154.89690202	Eh
Kinetic Energy	1574.92071674	Eh
Virial Ratio	2.00320998
Dispersion correction	-0.020842938	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.91162	-21.83768	1.07394
y	24.26323	-21.75247	2.51076
z	-3.96380	3.44202	-0.52178
μ [Debye]			7.06671

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97618529	Eh
Final Single Point Energy	-1579.99702822
CPCM Dielectric	-0.0252379	Eh
Nuclear Repulsion	2206.43482041	Eh
Dispersion correction	-0.020842938	Eh

Report data

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