benefin_CONF13_water

Title:	benefin_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378691
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_CONF13_water
F	4.495171	-1.059947	-0.019371
F	4.196387	0.289614	1.626074
F	4.540308	1.068506	-0.345028
O	0.246961	3.433534	-0.913777
O	0.082481	-3.300053	0.409021
O	-1.228575	2.682808	0.436136
O	-0.864158	-2.594995	-1.372761
N	-1.718112	0.040173	-0.550333
N	-0.255990	2.546029	-0.265911
N	-0.187696	-2.431635	-0.386347
C	-2.591694	-0.816601	0.243031
C	-3.703860	-0.038640	0.937586
C	-0.375937	0.055724	-0.347748
C	-2.337444	0.858945	-1.588489
C	-4.506250	-0.952969	1.854643
C	0.389291	1.241627	-0.291399
C	0.393556	-1.114055	-0.171075
C	-3.146982	0.025251	-2.568232
C	2.449697	0.081435	0.071287
C	1.760995	1.264237	-0.135156
C	1.750189	-1.112575	0.079832
C	-5.656034	-0.231833	2.539641
C	3.921978	0.095126	0.329314
H	-3.032772	-1.610136	-0.366204
H	-1.995840	-1.298336	1.020213
H	-4.374862	0.411997	0.200918
H	-3.270644	0.780794	1.517410
H	-2.972837	1.634854	-1.155762
H	-1.551242	1.361678	-2.151976
H	-3.840746	-1.381363	2.609749
H	-4.894887	-1.796882	1.277009
H	-3.521226	0.676899	-3.358009
H	-2.536314	-0.749840	-3.030813
H	-4.011157	-0.447295	-2.101498
H	2.276270	2.215578	-0.111649
H	2.263289	-2.055285	0.214948
H	-6.371918	0.154596	1.812081
H	-6.197101	-0.896998	3.213512
H	-5.298121	0.613661	3.129903

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	1.335786
F2	C23	1.339669
F3	C23	1.335866
O4	N9	1.208452
O5	N10	1.208203
O6	N9	1.207270
O7	N10	1.207187
N8	C13	1.357467
N8	C14	1.460044
N8	C11	1.458298
N9	C16	1.455507
N10	C17	1.456095
C11	H25	1.091386
C11	H24	1.093350
C11	C12	1.524645
C12	H26	1.093617
C12	H27	1.093318
C12	C15	1.523424
C13	C17	1.411282
C13	C16	1.412485
C14	H28	1.092251
C14	C18	1.519965
C14	H29	1.090125
C15	C22	1.520284
C15	H30	1.093893
C15	H31	1.094024
C16	C20	1.380759
C17	C21	1.379641
C18	H32	1.090161
C18	H34	1.089926
C18	H33	1.089799
C19	C23	1.494783
C19	C21	1.383851
C19	C20	1.384178
C20	H35	1.082179
C21	H36	1.081772
C22	H39	1.091499
C22	H37	1.091403
C22	H38	1.090550

Solvation input


CPCM Dielectric	-0.02711500Eh
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	-1269.66635815	Eh
Nuclear Repulsion	2120.73613804	Eh
Electronic Energy	-3390.40249620	Eh
One Electron Energy	-5953.62476195	Eh
Two Electron Energy	2563.22226575	Eh
Potential Energy	-2534.56614750	Eh
Kinetic Energy	1264.89978934	Eh
Virial Ratio	2.00376834
Dispersion correction	-0.020486593	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-58.69574	57.85518	-0.84056
y	-2.55571	2.51504	-0.04067
z	1.41882	-1.55531	-0.13649
μ [Debye]			2.16699

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.66635815	Eh
Final Single Point Energy	-1269.68684475
CPCM Dielectric	-0.027115	Eh
Nuclear Repulsion	2120.73613804	Eh
Dispersion correction	-0.020486593	Eh

Report data

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