benefin_CONF25_water

Title:	benefin_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378686
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H16F3N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
benefin_CONF25_water
F	4.337958	1.319286	0.282778
F	4.058336	0.481197	-1.674405
F	4.528391	-0.804000	-0.019123
O	-1.139276	2.206809	1.803307
O	0.477721	-3.540486	0.419187
O	-0.311703	3.264544	0.140198
O	-1.067590	-2.735768	-0.818155
N	-1.769631	-0.331333	0.598472
N	-0.478681	2.262607	0.794333
N	-0.105364	-2.617490	-0.098631
C	-2.736958	0.530622	-0.071448
C	-3.774453	-0.266907	-0.855803
C	-0.437084	-0.192992	0.371629
C	-2.279788	-1.349666	1.511631
C	-4.695547	0.637885	-1.669780
C	0.219054	1.056644	0.369734
C	0.425727	-1.278660	0.115146
C	-3.152863	-0.754103	2.604735
C	2.363772	0.107280	-0.092812
C	1.562054	1.220557	0.099583
C	1.788919	-1.151054	-0.067104
C	-4.010541	1.321106	-2.845029
C	3.823718	0.274095	-0.371903
H	-3.249456	1.186491	0.638493
H	-2.196725	1.170715	-0.769671
H	-4.380331	-0.861557	-0.168198
H	-3.267634	-0.970008	-1.522266
H	-2.840197	-2.120454	0.977452
H	-1.433042	-1.840351	1.992241
H	-5.142925	1.390178	-1.013054
H	-5.525306	0.034587	-2.044583
H	-3.447408	-1.548240	3.290927
H	-2.616786	0.003658	3.175623
H	-4.067356	-0.308885	2.212904
H	1.988335	2.215500	0.106689
H	2.384290	-2.035508	-0.251588
H	-4.725741	1.896345	-3.434100
H	-3.229249	2.012652	-2.527034
H	-3.550671	0.588523	-3.511211

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C23	1.336216
F2	C23	1.339570
F3	C23	1.335405
O4	N9	1.207281
O5	N10	1.208323
O6	N9	1.208161
O7	N10	1.207304
N8	C13	1.358778
N8	C14	1.459836
N8	C11	1.458589
N9	C16	1.456525
N10	C17	1.456099
C11	H25	1.090452
C11	H24	1.093999
C11	C12	1.525667
C12	H27	1.093339
C12	H26	1.092473
C12	C15	1.526310
C13	C17	1.410284
C13	C16	1.411422
C14	C18	1.520471
C14	H28	1.092483
C14	H29	1.090292
C15	H31	1.092221
C15	H30	1.094249
C15	C22	1.522246
C16	C20	1.379673
C17	C21	1.381228
C18	H33	1.089722
C18	H34	1.089976
C18	H32	1.090078
C19	C23	1.495714
C19	C20	1.385335
C19	C21	1.383662
C20	H35	1.082441
C21	H36	1.082017
C22	H39	1.091768
C22	H37	1.090603
C22	H38	1.090768

Solvation input


CPCM Dielectric	-0.02691919Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1269.66495742	Eh
Nuclear Repulsion	2135.53038729	Eh
Electronic Energy	-3405.19534471	Eh
One Electron Energy	-5983.22317097	Eh
Two Electron Energy	2578.02782625	Eh
Potential Energy	-2534.55322356	Eh
Kinetic Energy	1264.88826614	Eh
Virial Ratio	2.00377637
Dispersion correction	-0.020999395	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-54.63876	53.80717	-0.83159
y	-0.14336	0.04411	-0.09926
z	-1.42016	1.54818	0.12802
μ [Debye]			2.15346

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.66495742	Eh
Final Single Point Energy	-1269.68595682
CPCM Dielectric	-0.02691919	Eh
Nuclear Repulsion	2135.53038729	Eh
Dispersion correction	-0.020999395	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License