benefin_CONF41_octanol

Title:	benefin_CONF41_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378699
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_CONF41_octanol
F	3.686907	-0.811854	1.826270
F	3.835712	1.276926	1.326859
F	4.346520	-0.215594	-0.129584
O	-1.540075	2.718141	-0.074848
O	-0.308665	-3.328582	0.379811
O	0.115903	3.298201	-1.293688
O	-0.947324	-2.687435	-1.556147
N	-1.932362	-0.044435	-0.975328
N	-0.492444	2.494447	-0.629083
N	-0.445306	-2.488613	-0.478007
C	-2.966021	-0.731173	-0.203833
C	-3.537804	0.106319	0.936514
C	-0.635665	-0.001265	-0.559212
C	-2.396057	0.737748	-2.116314
C	-2.619005	0.277426	2.143726
C	0.118804	1.184668	-0.439066
C	0.094136	-1.160658	-0.212815
C	-2.878416	-0.142344	-3.260049
C	2.066986	0.058782	0.373126
C	1.437884	1.221937	-0.030261
C	1.380116	-1.141679	0.285523
C	-2.308014	-1.021553	2.873642
C	3.484425	0.079771	0.851568
H	-3.766228	-0.994724	-0.894318
H	-2.617861	-1.681441	0.197835
H	-4.459374	-0.386634	1.263501
H	-3.841020	1.084088	0.553650
H	-3.187952	1.427596	-1.812767
H	-1.575389	1.338402	-2.505301
H	-3.100221	0.968755	2.840663
H	-1.685553	0.764440	1.851666
H	-3.740687	-0.752451	-2.991678
H	-3.180785	0.492438	-4.094213
H	-2.085500	-0.802656	-3.610340
H	1.945070	2.175838	0.029873
H	1.862138	-2.075567	0.545537
H	-1.738488	-1.721225	2.259841
H	-1.715515	-0.832845	3.770164
H	-3.221996	-1.530735	3.187197

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	1.336427
F2	C23	1.335097
F3	C23	1.339070
O4	N9	1.206129
O5	N10	1.208334
O6	N9	1.207397
O7	N10	1.205794
N8	C14	1.458997
N8	C11	1.461254
N8	C13	1.362512
N9	C16	1.457824
N10	C17	1.457666
C11	H25	1.088835
C11	H24	1.089293
C11	C12	1.526014
C12	H26	1.095086
C12	H27	1.092958
C12	C15	1.526706
C13	C17	1.413079
C13	C16	1.410707
C14	C18	1.521631
C14	H28	1.093219
C14	H29	1.088849
C15	H31	1.092618
C15	H30	1.093264
C15	C22	1.522117
C16	C20	1.381478
C17	C21	1.379292
C18	H33	1.090965
C18	H34	1.089693
C18	H32	1.089846
C19	C23	1.496155
C19	C20	1.382541
C19	C21	1.385847
C20	H35	1.082026
C21	H36	1.082635
C22	H37	1.091170
C22	H39	1.092221
C22	H38	1.091063

Solvation input


CPCM Dielectric	-0.02333678Eh
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	-1269.67285826	Eh
Nuclear Repulsion	2185.75239928	Eh
Electronic Energy	-3455.42525754	Eh
One Electron Energy	-6083.67509460	Eh
Two Electron Energy	2628.24983706	Eh
Potential Energy	-2534.55459763	Eh
Kinetic Energy	1264.88173937	Eh
Virial Ratio	2.00378780
Dispersion correction	-0.023338077	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.95929	44.15179	-0.80750
y	-2.42814	2.52856	0.10042
z	-2.14421	2.04859	-0.09562
μ [Debye]			2.08255

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.67285826	Eh
Final Single Point Energy	-1269.69619633
CPCM Dielectric	-0.02333678	Eh
Nuclear Repulsion	2185.75239928	Eh
Dispersion correction	-0.023338077	Eh

Report data

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