benefin_CONF5_octanol

Title:	benefin_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378698
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_CONF5_octanol
F	4.165492	1.355313	0.967456
F	4.526472	-0.072681	-0.596773
F	4.177892	-0.751865	1.409850
O	0.089335	3.269166	-1.101335
O	0.144255	-3.426584	0.377454
O	-1.424266	2.596925	0.245802
O	-0.721886	-2.744493	-1.454306
N	-1.801066	-0.171242	-0.609466
N	-0.425735	2.424435	-0.408575
N	-0.128052	-2.560828	-0.419657
C	-2.642295	-1.154442	0.070345
C	-3.867575	-0.542824	0.741749
C	-0.466184	-0.084665	-0.372068
C	-2.433358	0.616769	-1.667002
C	-3.553338	0.328467	1.949122
C	0.247610	1.135520	-0.313786
C	0.357810	-1.214071	-0.151486
C	-3.146050	-0.246703	-2.696185
C	2.332163	0.083649	0.226630
C	1.603709	1.222746	-0.064040
C	1.693600	-1.144170	0.187182
C	-4.806506	0.869227	2.618893
C	3.800004	0.157095	0.505620
H	-2.966846	-1.933505	-0.623092
H	-2.058075	-1.640618	0.853166
H	-4.491401	-1.384531	1.058144
H	-4.470646	0.013249	0.018156
H	-3.133670	1.343613	-1.249597
H	-1.663553	1.177447	-2.196859
H	-2.913828	1.161021	1.654348
H	-2.976541	-0.258026	2.671301
H	-2.471374	-0.977026	-3.142847
H	-4.006143	-0.775322	-2.285909
H	-3.516525	0.399050	-3.493236
H	2.071250	2.198257	-0.040028
H	2.246187	-2.060346	0.352671
H	-5.393132	1.480802	1.930312
H	-5.451968	0.062359	2.972096
H	-4.560267	1.492168	3.480035

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	1.335141
F2	C23	1.340083
F3	C23	1.336652
O4	N9	1.207801
O5	N10	1.207920
O6	N9	1.206245
O7	N10	1.207009
N8	C13	1.358589
N8	C11	1.461674
N8	C14	1.462579
N9	C16	1.457285
N10	C17	1.456617
C11	H25	1.091095
C11	C12	1.525179
C11	H24	1.092304
C12	H27	1.093846
C12	H26	1.094411
C12	C15	1.521724
C13	C17	1.415338
C13	C16	1.414832
C14	H28	1.092230
C14	C18	1.520767
C14	H29	1.089820
C15	C22	1.520344
C15	H30	1.090418
C15	H31	1.094628
C16	C20	1.381661
C17	C21	1.379825
C18	H33	1.089736
C18	H32	1.089985
C18	H34	1.090660
C19	C20	1.382995
C19	C23	1.495923
C19	C21	1.384507
C20	H35	1.082032
C21	H36	1.082644
C22	H37	1.091924
C22	H39	1.090988
C22	H38	1.091975

Solvation input


CPCM Dielectric	-0.02270258Eh
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	-1269.67638796	Eh
Nuclear Repulsion	2141.98399601	Eh
Electronic Energy	-3411.66038397	Eh
One Electron Energy	-5996.17088032	Eh
Two Electron Energy	2584.51049635	Eh
Potential Energy	-2534.54848391	Eh
Kinetic Energy	1264.87209595	Eh
Virial Ratio	2.00379824
Dispersion correction	-0.021327599	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-55.04420	54.07467	-0.96953
y	-0.27347	0.19852	-0.07496
z	0.25494	-0.34358	-0.08864
μ [Debye]			2.48195

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.67638796	Eh
Final Single Point Energy	-1269.69771555
CPCM Dielectric	-0.02270258	Eh
Nuclear Repulsion	2141.98399601	Eh
Dispersion correction	-0.021327599	Eh

Report data

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