triflumizole_E_CONF35_water

Title:	triflumizole_E_CONF35_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211387
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_CONF35_water
Cl	-4.324854	-1.411487	-2.659991
F	-0.351572	-1.074455	1.905116
F	-1.878289	0.288200	2.571161
F	-2.383298	-1.742347	2.097331
O	3.098494	1.850982	1.435738
N	1.707980	0.690077	-0.715536
N	-0.209337	1.420099	0.471913
N	2.303655	-1.052378	-1.932935
C	1.032172	1.470460	0.235660
C	1.895560	2.428004	1.020009
C	2.927787	0.859467	2.436089
C	-1.130416	0.708030	-0.289727
C	4.229005	0.116621	2.636280
C	-1.888503	-0.313754	0.293585
C	-1.390605	1.067848	-1.610672
C	-2.864455	-0.971479	-0.442054
C	2.816382	1.076489	-1.442672
C	4.663411	-0.679446	1.413679
C	1.457141	-0.612896	-1.054328
C	-1.629751	-0.708132	1.715079
C	-2.371721	0.424230	-2.341931
C	-3.099302	-0.596721	-1.753027
C	3.149876	-0.000680	-2.192751
H	1.295059	2.804582	1.854862
H	2.137447	3.286446	0.386896
H	2.145516	0.142756	2.149543
H	2.598978	1.328039	3.372237
H	5.012728	0.819014	2.933613
H	4.086239	-0.557637	3.484282
H	-0.829057	1.872845	-2.065611
H	-3.445452	-1.770031	-0.003179
H	3.238572	2.065116	-1.389984
H	5.577320	-1.239140	1.616941
H	3.894807	-1.399404	1.120692
H	4.854550	-0.036726	0.553338
H	0.673378	-1.198375	-0.603857
H	-2.562897	0.722062	-3.363790
H	3.951671	-0.078990	-2.908730

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	1.728700
F2	C20	1.343149
F3	C20	1.336909
F4	C20	1.335496
O5	C11	1.418783
O5	C10	1.397439
N6	C9	1.403741
N6	C17	1.380795
N6	C19	1.369467
N7	C12	1.391231
N7	C9	1.264791
N8	C23	1.374650
N8	C19	1.296796
C9	C10	1.509150
C10	H24	1.095168
C10	H25	1.093739
C11	C13	1.511643
C11	H26	1.098968
C11	H27	1.097291
C12	C14	1.399640
C12	C15	1.393579
C13	C18	1.522230
C13	H28	1.093611
C13	H29	1.092755
C14	C20	1.497709
C14	C16	1.387894
C15	C21	1.382596
C15	H30	1.081816
C16	C22	1.383563
C16	H31	1.080673
C17	C23	1.354300
C17	H32	1.076292
C18	H34	1.093130
C18	H35	1.090784
C18	H33	1.090781
C19	H36	1.077030
C21	C22	1.385108
C21	H37	1.081410
C23	H38	1.077791

Solvation input


CPCM Dielectric	-0.02689538Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1579.96621632	Eh
Nuclear Repulsion	2194.74051579	Eh
Electronic Energy	-3774.70673212	Eh
One Electron Energy	-6531.56528781	Eh
Two Electron Energy	2756.85855569	Eh
Potential Energy	-3154.86745880	Eh
Kinetic Energy	1574.90124247	Eh
Virial Ratio	2.00321606
Dispersion correction	-0.021416273	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.09249	-40.62373	0.46876
y	10.48528	-8.72065	1.76462
z	3.78868	-3.78350	0.00518
μ [Debye]			4.64089

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96621632	Eh
Final Single Point Energy	-1579.9876326
CPCM Dielectric	-0.02689538	Eh
Nuclear Repulsion	2194.74051579	Eh
Dispersion correction	-0.021416273	Eh

Report data

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