benefin_CONF11_octanol

Title:	benefin_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378709
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_CONF11_octanol
F	4.420088	1.154868	-0.398581
F	4.441670	-0.977109	-0.091579
F	4.123616	0.347764	1.569797
O	0.065969	3.345047	-1.067223
O	0.067759	-3.322080	0.519032
O	-1.374557	2.637153	0.342959
O	-0.903740	-2.688965	-1.276389
N	-1.812854	-0.076582	-0.499830
N	-0.409740	2.484695	-0.364961
N	-0.224478	-2.485973	-0.300876
C	-2.648141	-0.885147	0.378062
C	-3.685658	-0.056382	1.128521
C	-0.464990	-0.006599	-0.321720
C	-2.491105	0.594982	-1.604853
C	-4.506315	-0.928046	2.071771
C	0.267521	1.197039	-0.327168
C	0.336900	-1.150961	-0.131704
C	-1.685794	0.629825	-2.892088
C	2.363511	0.102007	0.037249
C	1.642666	1.258987	-0.197783
C	1.696298	-1.110919	0.093138
C	-5.604163	-0.153199	2.784116
C	3.839827	0.158106	0.274674
H	-3.153669	-1.667323	-0.197840
H	-2.020252	-1.379416	1.121485
H	-4.355262	0.441397	0.420768
H	-3.180983	0.730977	1.695063
H	-3.393806	0.009908	-1.790882
H	-2.837852	1.598008	-1.340720
H	-3.842444	-1.385027	2.812168
H	-4.950595	-1.755934	1.510362
H	-0.814134	1.282988	-2.853462
H	-1.349949	-0.368876	-3.172259
H	-2.322069	1.006626	-3.693184
H	2.135087	2.222429	-0.223132
H	2.236668	-2.036296	0.243682
H	-6.322234	0.262414	2.074438
H	-6.157269	-0.791670	3.474543
H	-5.195623	0.677688	3.362669

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	1.335481
F2	C23	1.336065
F3	C23	1.339347
O4	N9	1.208171
O5	N10	1.206949
O6	N9	1.206344
O7	N10	1.205914
N8	C11	1.456769
N8	C14	1.460171
N8	C13	1.361381
N9	C16	1.455393
N10	C17	1.458088
C11	C12	1.525281
C11	H25	1.091432
C11	H24	1.094998
C12	H26	1.094106
C12	H27	1.093435
C12	C15	1.524138
C13	C17	1.410212
C13	C16	1.409023
C14	H29	1.093646
C14	H28	1.091690
C14	C18	1.518787
C15	H31	1.094515
C15	H30	1.094415
C15	C22	1.520886
C16	C20	1.382607
C17	C21	1.378448
C18	H34	1.090220
C18	H32	1.089911
C18	H33	1.090271
C19	C23	1.496338
C19	C20	1.383279
C19	C21	1.385455
C20	H35	1.082285
C21	H36	1.082121
C22	H38	1.090991
C22	H39	1.091788
C22	H37	1.091789

Solvation input


CPCM Dielectric	-0.02239335Eh
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	-1269.67476992	Eh
Nuclear Repulsion	2130.64696885	Eh
Electronic Energy	-3400.32173878	Eh
One Electron Energy	-5973.57267165	Eh
Two Electron Energy	2573.25093287	Eh
Potential Energy	-2534.56926353	Eh
Kinetic Energy	1264.89449361	Eh
Virial Ratio	2.00377919
Dispersion correction	-0.020973520	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-54.81683	54.07428	-0.74255
y	-1.68108	1.57207	-0.10901
z	2.22156	-2.32521	-0.10365
μ [Debye]			1.92576

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.67476992	Eh
Final Single Point Energy	-1269.69574344
CPCM Dielectric	-0.02239335	Eh
Nuclear Repulsion	2130.64696885	Eh
Dispersion correction	-0.020973520	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License