triflumizole_E_CONF54_water

Title:	triflumizole_E_CONF54_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432762
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_CONF54_water
Cl	-4.890735	0.369576	1.917547
F	-1.932761	-3.137646	-0.388970
F	-1.037898	-2.101874	-2.042543
F	0.054292	-2.347863	-0.208655
O	3.459131	0.919334	-1.673364
N	1.668514	0.009371	0.330787
N	0.032119	0.472205	-1.328819
N	2.903818	-0.883577	1.931932
C	1.227178	0.257521	-0.973375
C	2.296672	0.239179	-2.042769
C	3.286622	2.324316	-1.585665
C	-1.094546	0.410176	-0.517112
C	4.516478	2.937990	-0.956249
C	-1.727938	-0.800098	-0.209425
C	-1.678115	1.599999	-0.085746
C	-2.898172	-0.805549	0.539697
C	1.077373	0.359402	1.532754
C	4.761203	2.469585	0.470752
C	2.769836	-0.740838	0.651762
C	-1.164639	-2.095032	-0.710759
C	-2.836042	1.596239	0.667605
C	-3.437834	0.388167	0.980259
C	1.859029	-0.187249	2.492404
H	1.844779	0.639301	-2.956150
H	2.571503	-0.799071	-2.250113
H	2.405405	2.575549	-0.979006
H	3.111614	2.741766	-2.585155
H	5.390938	2.732540	-1.579697
H	4.378256	4.021494	-0.973273
H	-1.209528	2.541404	-0.338930
H	-3.393668	-1.734203	0.783742
H	0.211456	0.990810	1.609864
H	5.603383	3.000161	0.915566
H	3.887307	2.648988	1.101113
H	4.985050	1.404041	0.516962
H	3.416387	-1.180887	-0.088857
H	-3.262402	2.531934	1.002054
H	1.731694	-0.114024	3.560200

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	1.729097
F2	C20	1.334393
F3	C20	1.337819
F4	C20	1.342321
O5	C11	1.418247
O5	C10	1.396561
N6	C17	1.384447
N6	C9	1.398998
N6	C19	1.370675
N7	C12	1.389996
N7	C9	1.265147
N8	C23	1.374986
N8	C19	1.295052
C9	C10	1.512533
C10	H25	1.093840
C10	H24	1.094792
C11	C13	1.511723
C11	H27	1.097211
C11	H26	1.098952
C12	C15	1.393667
C12	C14	1.400221
C13	C18	1.521718
C13	H29	1.092418
C13	H28	1.093425
C14	C16	1.389482
C14	C20	1.498498
C15	C21	1.381429
C15	H30	1.081628
C16	H31	1.080496
C16	C22	1.382132
C17	H32	1.074446
C17	C23	1.353049
C18	H33	1.090247
C18	H34	1.092353
C18	H35	1.089783
C19	H36	1.077120
C21	H37	1.081279
C21	C22	1.385404
C23	H38	1.077852

Solvation input


CPCM Dielectric	-0.02663228Eh
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	-1579.96509730	Eh
Nuclear Repulsion	2194.36506698	Eh
Electronic Energy	-3774.33016429	Eh
One Electron Energy	-6530.66128069	Eh
Two Electron Energy	2756.33111640	Eh
Potential Energy	-3154.88432539	Eh
Kinetic Energy	1574.91922809	Eh
Virial Ratio	2.00320389
Dispersion correction	-0.021119468	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.86862	-39.13214	-0.26352
y	27.30787	-25.25447	2.05340
z	-2.41065	1.66989	-0.74077
μ [Debye]			5.58885

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.9650973	Eh
Final Single Point Energy	-1579.98621677
CPCM Dielectric	-0.02663228	Eh
Nuclear Repulsion	2194.36506698	Eh
Dispersion correction	-0.021119468	Eh

Report data

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