benefin_CONF6_water

Title:	benefin_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378682
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_CONF6_water
F	4.053335	1.314962	-0.951664
F	4.162446	-0.835749	-0.964110
F	4.381576	0.239892	0.881681
O	-1.214748	2.465670	1.611880
O	0.310565	-3.350350	0.964974
O	-0.297871	3.407069	-0.072355
O	-1.198788	-2.779978	-0.430906
N	-1.943678	-0.105954	0.481828
N	-0.532389	2.441963	0.615631
N	-0.262452	-2.530842	0.287591
C	-2.818696	0.836329	-0.211264
C	-3.911597	0.161089	-1.032439
C	-0.594552	-0.040846	0.359715
C	-2.578229	-1.022935	1.427357
C	-3.422390	-0.695860	-2.194982
C	0.110313	1.183313	0.268077
C	0.256114	-1.170934	0.301876
C	-3.455069	-0.301588	2.438992
C	2.231986	0.136265	-0.060948
C	1.461382	1.282396	0.004441
C	1.624299	-1.090356	0.136719
C	-2.510734	0.037254	-3.169027
C	3.707683	0.215844	-0.276180
H	-3.290190	1.525160	0.493128
H	-2.221343	1.440323	-0.893918
H	-4.532178	0.974138	-1.420880
H	-4.565886	-0.428680	-0.385775
H	-3.167623	-1.779342	0.904860
H	-1.801498	-1.542013	1.987532
H	-4.299969	-1.060980	-2.733594
H	-2.914104	-1.584870	-1.821269
H	-3.816768	-1.030395	3.164398
H	-2.897184	0.462237	2.980521
H	-4.329476	0.163359	1.984979
H	1.914983	2.261206	-0.077532
H	2.204852	-2.002680	0.098792
H	-2.976225	0.953763	-3.538249
H	-1.557006	0.312116	-2.714391
H	-2.282817	-0.585833	-4.034759

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	1.335595
F2	C23	1.336378
F3	C23	1.339908
O4	N9	1.207762
O5	N10	1.207804
O6	N9	1.208202
O7	N10	1.206247
N8	C11	1.460798
N8	C14	1.462031
N8	C13	1.356205
N9	C16	1.455355
N10	C17	1.455495
C11	H25	1.089796
C11	H24	1.092228
C11	C12	1.524700
C12	H26	1.094100
C12	H27	1.092747
C12	C15	1.524858
C13	C17	1.415654
C13	C16	1.415556
C14	H29	1.089288
C14	H28	1.092035
C14	C18	1.520722
C15	H31	1.090117
C15	H30	1.092502
C15	C22	1.522280
C16	C20	1.380112
C17	C21	1.380471
C18	H32	1.090046
C18	H33	1.089916
C18	H34	1.089445
C19	C23	1.493432
C19	C21	1.383096
C19	C20	1.382651
C20	H35	1.081916
C21	H36	1.082042
C22	H37	1.092243
C22	H39	1.090722
C22	H38	1.091714

Solvation input


CPCM Dielectric	-0.02675086Eh
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	-1269.66489121	Eh
Nuclear Repulsion	2167.66949307	Eh
Electronic Energy	-3437.33438428	Eh
One Electron Energy	-6047.44260244	Eh
Two Electron Energy	2610.10821817	Eh
Potential Energy	-2534.56745608	Eh
Kinetic Energy	1264.90256487	Eh
Virial Ratio	2.00376497
Dispersion correction	-0.022369845	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.85165	48.80868	-1.04297
y	-2.44645	2.41858	-0.02788
z	-4.73979	4.68042	-0.05937
μ [Debye]			2.65625

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.66489121	Eh
Final Single Point Energy	-1269.68726106
CPCM Dielectric	-0.02675086	Eh
Nuclear Repulsion	2167.66949307	Eh
Dispersion correction	-0.022369845	Eh

Report data

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