benefin_CONF11_water

Title:	benefin_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378692
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_CONF11_water
F	4.421201	1.149851	-0.402658
F	4.439936	-0.982112	-0.097480
F	4.121391	0.341217	1.564404
O	0.080999	3.359025	-1.039559
O	0.067805	-3.322315	0.519363
O	-1.384923	2.627982	0.331280
O	-0.915725	-2.686951	-1.269456
N	-1.812843	-0.075648	-0.496910
N	-0.406789	2.484905	-0.361745
N	-0.228545	-2.484019	-0.298082
C	-2.643136	-0.880785	0.388034
C	-3.690087	-0.052328	1.124692
C	-0.465039	-0.005722	-0.323582
C	-2.495514	0.584835	-1.605605
C	-4.504631	-0.925638	2.070623
C	0.268710	1.197114	-0.334451
C	0.335293	-1.150565	-0.131548
C	-1.680930	0.639298	-2.885836
C	2.363078	0.099329	0.029930
C	1.644578	1.256698	-0.207949
C	1.694648	-1.112627	0.091322
C	-5.606044	-0.154480	2.780739
C	3.838701	0.153366	0.268582
H	-3.141492	-1.674419	-0.178251
H	-2.012194	-1.358512	1.139664
H	-4.360897	0.432190	0.409432
H	-3.195175	0.743755	1.687161
H	-3.384398	-0.018576	-1.800202
H	-2.864665	1.579588	-1.341024
H	-3.836924	-1.376089	2.810872
H	-4.943367	-1.756850	1.510807
H	-0.818235	1.303156	-2.836469
H	-1.329961	-0.353119	-3.169139
H	-2.317220	1.012838	-3.687788
H	2.138587	2.219075	-0.231555
H	2.234004	-2.038281	0.242766
H	-6.324735	0.255671	2.069200
H	-6.155501	-0.793815	3.472635
H	-5.200063	0.679381	3.356087

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	1.335235
F2	C23	1.335962
F3	C23	1.339536
O4	N9	1.208906
O5	N10	1.207800
O6	N9	1.207270
O7	N10	1.207048
N8	C11	1.456282
N8	C14	1.459960
N8	C13	1.360701
N9	C16	1.454458
N10	C17	1.457308
C11	C12	1.524832
C11	H25	1.091448
C11	H24	1.094939
C12	H26	1.093774
C12	H27	1.093187
C12	C15	1.523462
C13	C17	1.409991
C13	C16	1.409014
C14	H29	1.093531
C14	H28	1.091828
C14	C18	1.518389
C15	H31	1.093982
C15	H30	1.093941
C15	C22	1.520546
C16	C20	1.382955
C17	C21	1.378026
C18	H34	1.089736
C18	H32	1.089673
C18	H33	1.090106
C19	C23	1.495773
C19	C20	1.382871
C19	C21	1.385426
C20	H35	1.082022
C21	H36	1.081978
C22	H38	1.090583
C22	H39	1.091407
C22	H37	1.091342

Solvation input


CPCM Dielectric	-0.02626513Eh
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	-1269.66395349	Eh
Nuclear Repulsion	2131.31282413	Eh
Electronic Energy	-3400.97677762	Eh
One Electron Energy	-5974.85047071	Eh
Two Electron Energy	2573.87369309	Eh
Potential Energy	-2534.56779866	Eh
Kinetic Energy	1264.90384516	Eh
Virial Ratio	2.00376322
Dispersion correction	-0.020964876	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-54.79612	54.08928	-0.70685
y	-1.65169	1.51978	-0.13191
z	2.25015	-2.36524	-0.11509
μ [Debye]			1.85094

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.66395349	Eh
Final Single Point Energy	-1269.68491837
CPCM Dielectric	-0.02626513	Eh
Nuclear Repulsion	2131.31282413	Eh
Dispersion correction	-0.020964876	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License