benefin_CONF25_octanol

Title:	benefin_CONF25_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378701
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_CONF25_octanol
F	4.333825	1.325902	0.268056
F	4.052682	0.474134	-1.683260
F	4.527312	-0.798940	-0.020004
O	-1.143110	2.207299	1.800345
O	0.484775	-3.539635	0.426204
O	-0.310594	3.264882	0.140351
O	-1.066816	-2.743432	-0.808063
N	-1.772384	-0.332962	0.601645
N	-0.482363	2.263828	0.793029
N	-0.102968	-2.621789	-0.092877
C	-2.740498	0.530220	-0.064660
C	-3.776807	-0.263068	-0.855538
C	-0.439712	-0.194026	0.373245
C	-2.280263	-1.352768	1.513750
C	-4.690984	0.644131	-1.675710
C	0.215702	1.056393	0.369741
C	0.424010	-1.279562	0.116793
C	-3.151826	-0.761893	2.610977
C	2.361146	0.108334	-0.096274
C	1.558318	1.220478	0.097240
C	1.786639	-1.150185	-0.067986
C	-3.999995	1.324657	-2.849334
C	3.820637	0.275718	-0.379136
H	-3.253214	1.182750	0.648276
H	-2.201112	1.174552	-0.759512
H	-4.389514	-0.856078	-0.172166
H	-3.268677	-0.968551	-1.518527
H	-2.839720	-2.124058	0.979005
H	-1.432222	-1.843389	1.992485
H	-5.140951	1.398864	-1.022973
H	-5.520856	0.042640	-2.054080
H	-3.437986	-1.557343	3.299886
H	-2.618493	-0.000093	3.179511
H	-4.072291	-0.323171	2.225328
H	1.982766	2.216279	0.101882
H	2.381869	-2.035122	-0.250945
H	-4.713041	1.897892	-3.443665
H	-3.221126	2.019272	-2.530970
H	-3.536192	0.591664	-3.512894

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	1.336079
F2	C23	1.339385
F3	C23	1.335386
O4	N9	1.206013
O5	N10	1.207198
O6	N9	1.207312
O7	N10	1.206354
N8	C13	1.359222
N8	C14	1.459411
N8	C11	1.458180
N9	C16	1.457521
N10	C17	1.457134
C11	H25	1.090376
C11	H24	1.094052
C11	C12	1.526018
C12	H27	1.093369
C12	H26	1.092734
C12	C15	1.526896
C13	C17	1.410734
C13	C16	1.411782
C14	C18	1.520744
C14	H28	1.092626
C14	H29	1.090445
C15	H31	1.092540
C15	H30	1.094604
C15	C22	1.522490
C16	C20	1.379782
C17	C21	1.381173
C18	H33	1.089961
C18	H34	1.090164
C18	H32	1.090515
C19	C23	1.496042
C19	C20	1.385224
C19	C21	1.383737
C20	H35	1.082496
C21	H36	1.082075
C22	H39	1.092110
C22	H37	1.090991
C22	H38	1.091092

Solvation input


CPCM Dielectric	-0.02290315Eh
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	-1269.67553401	Eh
Nuclear Repulsion	2135.29921339	Eh
Electronic Energy	-3404.97474740	Eh
One Electron Energy	-5982.82098784	Eh
Two Electron Energy	2577.84624043	Eh
Potential Energy	-2534.56516555	Eh
Kinetic Energy	1264.88963154	Eh
Virial Ratio	2.00378365
Dispersion correction	-0.020983363	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-54.60021	53.72975	-0.87046
y	-0.14441	0.04256	-0.10185
z	-1.38286	1.50811	0.12524
μ [Debye]			2.25027

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.67553401	Eh
Final Single Point Energy	-1269.69651737
CPCM Dielectric	-0.02290315	Eh
Nuclear Repulsion	2135.29921339	Eh
Dispersion correction	-0.020983363	Eh

Report data

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