benefin_CONF9_octanol

Title:	benefin_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378694
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_CONF9_octanol
F	3.834183	1.837702	-0.505382
F	4.179092	-0.122845	-1.321142
F	4.361339	0.210059	0.793786
O	-1.269797	1.256236	2.561176
O	-1.113659	-2.431314	-1.659736
O	-0.692267	2.862132	1.272392
O	0.527160	-3.523955	-0.833271
N	-1.851457	-0.779341	0.562109
N	-0.714248	1.696244	1.585006
N	-0.123366	-2.517196	-0.976448
C	-2.946956	0.130019	0.240870
C	-2.745566	0.909433	-1.051709
C	-0.545926	-0.454521	0.348952
C	-2.226299	-2.077802	1.110011
C	-3.992125	1.707170	-1.414150
C	0.033221	0.762152	0.755729
C	0.355530	-1.307070	-0.320237
C	-2.910183	-1.955112	2.462547
C	2.192929	0.206022	-0.107609
C	1.344066	1.114648	0.501742
C	1.693938	-1.024838	-0.501436
C	-3.807051	2.530002	-2.679134
C	3.642392	0.533699	-0.289808
H	-3.825904	-0.506444	0.114229
H	-3.194389	0.808313	1.064004
H	-2.506304	0.208933	-1.856801
H	-1.899988	1.599129	-0.979238
H	-2.879559	-2.605948	0.409551
H	-1.332832	-2.687524	1.247361
H	-4.256762	2.368398	-0.583628
H	-4.836872	1.023815	-1.541712
H	-3.161494	-2.951226	2.829633
H	-2.256512	-1.482180	3.195326
H	-3.837864	-1.384767	2.409016
H	1.709998	2.075507	0.840097
H	2.324539	-1.743492	-1.008421
H	-4.713812	3.082059	-2.930326
H	-3.000834	3.257519	-2.566344
H	-3.561304	1.897047	-3.534094

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	1.335545
F2	C23	1.335195
F3	C23	1.340076
O4	N9	1.206296
O5	N10	1.206208
O6	N9	1.207272
O7	N10	1.207165
N8	C13	1.362114
N8	C14	1.458322
N8	C11	1.459537
N9	C16	1.455657
N10	C17	1.457518
C11	H25	1.094923
C11	H24	1.092553
C11	C12	1.522762
C12	H27	1.093588
C12	C15	1.523699
C12	H26	1.093673
C13	C17	1.409708
C13	C16	1.407541
C14	C18	1.520560
C14	H28	1.093769
C14	H29	1.090371
C15	H31	1.094003
C15	H30	1.094085
C15	C22	1.520358
C16	C20	1.380970
C17	C21	1.379791
C18	H33	1.089915
C18	H34	1.090299
C18	H32	1.090941
C19	C23	1.497168
C19	C20	1.384730
C19	C21	1.385319
C20	H35	1.082423
C21	H36	1.082199
C22	H39	1.091778
C22	H37	1.090908
C22	H38	1.091782

Solvation input


CPCM Dielectric	-0.02234681Eh
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	-1269.67485235	Eh
Nuclear Repulsion	2146.48623106	Eh
Electronic Energy	-3416.16108341	Eh
One Electron Energy	-6005.26281943	Eh
Two Electron Energy	2589.10173602	Eh
Potential Energy	-2534.56742061	Eh
Kinetic Energy	1264.89256826	Eh
Virial Ratio	2.00378078
Dispersion correction	-0.021280783	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-50.05354	49.33733	-0.71620
y	0.93301	-1.08350	-0.15050
z	-1.87516	1.93260	0.05744
μ [Debye]			1.86592

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.67485235	Eh
Final Single Point Energy	-1269.69613313
CPCM Dielectric	-0.02234681	Eh
Nuclear Repulsion	2146.48623106	Eh
Dispersion correction	-0.021280783	Eh

Report data

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