benefin_CONF13_octanol

Title:	benefin_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378708
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_octanol
F	4.493453	-1.061545	-0.015263
F	4.195497	0.290021	1.629232
F	4.540018	1.066821	-0.342966
O	0.250277	3.432011	-0.922411
O	0.076375	-3.298080	0.409320
O	-1.224994	2.689263	0.432921
O	-0.855009	-2.594690	-1.381848
N	-1.720048	0.040949	-0.552025
N	-0.256739	2.548673	-0.273037
N	-0.190059	-2.431430	-0.388514
C	-2.592997	-0.815991	0.241457
C	-3.702273	-0.038882	0.942692
C	-0.377291	0.056830	-0.348598
C	-2.338621	0.858464	-1.591150
C	-4.506199	-0.953049	1.859291
C	0.388211	1.242652	-0.291598
C	0.391562	-1.113303	-0.171291
C	-3.142790	0.024906	-2.576024
C	2.448459	0.081406	0.073979
C	1.759808	1.264420	-0.133224
C	1.747982	-1.112318	0.081360
C	-5.655858	-0.233480	2.546396
C	3.921300	0.094420	0.332674
H	-3.035833	-1.607858	-0.369151
H	-1.995988	-1.301596	1.015502
H	-4.374077	0.416566	0.209555
H	-3.265194	0.778077	1.523319
H	-2.976810	1.632750	-1.158961
H	-1.552325	1.364850	-2.151710
H	-3.841591	-1.383378	2.614509
H	-4.896282	-1.796559	1.281420
H	-3.516919	0.677240	-3.365866
H	-2.529301	-0.747398	-3.039740
H	-4.008185	-0.451919	-2.115449
H	2.275644	2.215754	-0.111037
H	2.260263	-2.055591	0.217462
H	-6.373863	0.153759	1.820905
H	-6.196217	-0.900514	3.219683
H	-5.299186	0.611366	3.138885

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	1.335917
F2	C23	1.339592
F3	C23	1.335988
O4	N9	1.207906
O5	N10	1.207729
O6	N9	1.206507
O7	N10	1.206451
N8	C13	1.358172
N8	C14	1.459707
N8	C11	1.458081
N9	C16	1.456707
N10	C17	1.457027
C11	H25	1.091502
C11	H24	1.093617
C11	C12	1.525163
C12	H26	1.093729
C12	H27	1.093429
C12	C15	1.523861
C13	C17	1.411306
C13	C16	1.412592
C14	H28	1.092516
C14	C18	1.520356
C14	H29	1.090374
C15	C22	1.520398
C15	H30	1.094185
C15	H31	1.094353
C16	C20	1.380882
C17	C21	1.379750
C18	H32	1.090579
C18	H34	1.090138
C18	H33	1.089887
C19	C23	1.495444
C19	C21	1.384088
C19	C20	1.384448
C20	H35	1.082412
C21	H36	1.081998
C22	H39	1.091798
C22	H37	1.091706
C22	H38	1.090980

Solvation input


CPCM Dielectric	-0.02312190Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1269.67706861	Eh
Nuclear Repulsion	2120.16730561	Eh
Electronic Energy	-3389.84437423	Eh
One Electron Energy	-5952.54940423	Eh
Two Electron Energy	2562.70503000	Eh
Potential Energy	-2534.56594065	Eh
Kinetic Energy	1264.88887204	Eh
Virial Ratio	2.00378547
Dispersion correction	-0.020487072	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-58.68759	57.81263	-0.87496
y	-2.56473	2.52405	-0.04069
z	1.42401	-1.55317	-0.12916
μ [Debye]			2.25046

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.67706861	Eh
Final Single Point Energy	-1269.69755568
CPCM Dielectric	-0.0231219	Eh
Nuclear Repulsion	2120.16730561	Eh
Dispersion correction	-0.020487072	Eh

Report data

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