benefin_CONF23_water

Title:	benefin_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378687
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_CONF23_water
F	4.249950	1.363622	0.279961
F	4.472651	-0.683745	-0.344344
F	4.016402	-0.227286	1.704811
O	-1.182182	2.616015	-1.138142
O	0.393971	-3.303747	-1.303905
O	-0.370398	3.182088	0.757114
O	-1.173596	-2.837057	0.072075
N	-1.840537	-0.129753	-0.631941
N	-0.528899	2.397155	-0.147337
N	-0.196199	-2.542842	-0.572902
C	-2.799720	0.508374	0.258907
C	-3.781792	-0.490858	0.862791
C	-0.504108	-0.079431	-0.375746
C	-2.384521	-0.769333	-1.826643
C	-4.800877	0.187332	1.774861
C	0.165276	1.119287	-0.058148
C	0.346864	-1.201532	-0.418208
C	-1.504191	-0.628209	-3.055289
C	2.299007	0.066003	0.133156
C	1.509123	1.198100	0.240529
C	1.713210	-1.137032	-0.219629
C	-4.198542	0.790626	3.036598
C	3.761628	0.131001	0.440056
H	-2.261014	0.990748	1.074813
H	-3.357185	1.284980	-0.276122
H	-3.228532	-1.247969	1.425542
H	-4.313697	-1.013707	0.064286
H	-2.651250	-1.817037	-1.661443
H	-3.325597	-0.253735	-2.028451
H	-5.554847	-0.550614	2.057936
H	-5.332505	0.961763	1.213631
H	-1.263226	0.417707	-3.246466
H	-0.569971	-1.186614	-2.998886
H	-2.046687	-1.011868	-3.919092
H	1.943670	2.157280	0.489050
H	2.302430	-2.042646	-0.279383
H	-3.511315	1.609661	2.819842
H	-4.975887	1.190281	3.688984
H	-3.646302	0.040027	3.605705

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	1.335456
F2	C23	1.335907
F3	C23	1.338986
O4	N9	1.206803
O5	N10	1.208984
O6	N9	1.208004
O7	N10	1.207420
N8	C11	1.456313
N8	C14	1.460238
N8	C13	1.361694
N9	C16	1.456976
N10	C17	1.455321
C11	H24	1.090225
C11	H25	1.095509
C11	C12	1.525649
C12	H26	1.093619
C12	H27	1.092659
C12	C15	1.526548
C13	C16	1.409208
C13	C17	1.408924
C14	H28	1.093672
C14	H29	1.091875
C14	C18	1.518047
C15	C22	1.522745
C15	H31	1.094235
C15	H30	1.092322
C16	C20	1.378892
C17	C21	1.382207
C18	H32	1.090208
C18	H34	1.089794
C18	H33	1.089846
C19	C20	1.384590
C19	C23	1.495885
C19	C21	1.383802
C20	H35	1.081952
C21	H36	1.082076
C22	H39	1.091902
C22	H38	1.090686
C22	H37	1.090909

Solvation input


CPCM Dielectric	-0.02608829Eh
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	-1269.66281707	Eh
Nuclear Repulsion	2145.11616772	Eh
Electronic Energy	-3414.77898479	Eh
One Electron Energy	-6002.45435648	Eh
Two Electron Energy	2587.67537169	Eh
Potential Energy	-2534.55821163	Eh
Kinetic Energy	1264.89539456	Eh
Virial Ratio	2.00376903
Dispersion correction	-0.021459029	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-51.22084	50.50585	-0.71499
y	-0.68903	0.71785	0.02882
z	0.42685	-0.59318	-0.16633
μ [Debye]			1.86734

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.66281707	Eh
Final Single Point Energy	-1269.6842761
CPCM Dielectric	-0.02608829	Eh
Nuclear Repulsion	2145.11616772	Eh
Dispersion correction	-0.021459029	Eh

Report data

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