triflumizole_E_CONF43_water

Title:	triflumizole_E_CONF43_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211369
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_CONF43_water
Cl	-4.968347	1.633387	-0.494365
F	-0.075451	-1.162185	1.739434
F	-2.096911	-1.835805	1.994015
F	-0.876892	-2.681841	0.445205
O	2.678463	1.828177	0.285647
N	2.725148	-0.643336	-1.173662
N	0.465463	-0.589015	-1.033375
N	4.837994	-1.089722	-1.629645
C	1.543636	0.070456	-0.959892
C	1.689192	1.548525	-0.665011
C	2.413223	1.357602	1.599113
C	-0.787106	-0.013638	-0.877229
C	1.290782	2.091293	2.313067
C	-1.649044	-0.480517	0.123879
C	-1.257730	0.950905	-1.765599
C	-2.931498	0.033880	0.244094
C	2.829532	-2.019255	-1.246197
C	1.171034	1.617009	3.754082
C	3.976589	-0.144051	-1.416356
C	-1.176165	-1.539358	1.072729
C	-2.538781	1.460582	-1.655417
C	-3.366739	1.000589	-0.646236
C	4.131084	-2.266184	-1.521310
H	0.712877	1.946184	-0.376187
H	1.971664	2.062707	-1.587433
H	3.347055	1.498813	2.145751
H	2.214467	0.278120	1.597172
H	1.490014	3.165350	2.289487
H	0.334428	1.935739	1.806687
H	-0.617706	1.295607	-2.567322
H	-3.597605	-0.311719	1.021568
H	1.988281	-2.669565	-1.084613
H	0.380978	2.154448	4.277692
H	0.934089	0.553385	3.807690
H	2.099271	1.776916	4.305062
H	4.198401	0.908836	-1.443300
H	-2.880452	2.210503	-2.355124
H	4.605441	-3.226204	-1.645685

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	1.728770
F2	C20	1.341017
F3	C20	1.335823
F4	C20	1.337392
O5	C11	1.420206
O5	C10	1.400219
N6	C9	1.396842
N6	C17	1.381778
N6	C19	1.369047
N7	C12	1.387216
N7	C9	1.266001
N8	C23	1.376779
N8	C19	1.296844
C9	C10	1.514209
C10	H25	1.093177
C10	H24	1.093043
C11	C13	1.519180
C11	H27	1.097629
C11	H26	1.091236
C12	C14	1.401118
C12	C15	1.393209
C13	C18	1.521778
C13	H29	1.093266
C13	H28	1.092633
C14	C20	1.498357
C14	C16	1.386991
C15	C21	1.383113
C15	H30	1.082225
C16	C22	1.384431
C16	H31	1.080557
C17	C23	1.353033
C17	H32	1.075507
C18	H35	1.091226
C18	H34	1.091015
C18	H33	1.089586
C19	H36	1.076335
C21	C22	1.384036
C21	H37	1.081069
C23	H38	1.078018

Solvation input


CPCM Dielectric	-0.02706256Eh
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	-1579.96769803	Eh
Nuclear Repulsion	2182.77434891	Eh
Electronic Energy	-3762.74204694	Eh
One Electron Energy	-6507.07444512	Eh
Two Electron Energy	2744.33239818	Eh
Potential Energy	-3154.88507294	Eh
Kinetic Energy	1574.91737491	Eh
Virial Ratio	2.00320672
Dispersion correction	-0.020318443	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.61952	-26.77561	-1.15609
y	15.69505	-14.08661	1.60844
z	6.24429	-6.39442	-0.15013
μ [Debye]			5.04927

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96769803	Eh
Final Single Point Energy	-1579.98801647
CPCM Dielectric	-0.02706256	Eh
Nuclear Repulsion	2182.77434891	Eh
Dispersion correction	-0.020318443	Eh

Report data

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