benefin_CONF17_octanol

Title:	benefin_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378705
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_CONF17_octanol
F	4.246414	-1.006869	0.234423
F	3.798586	0.345357	1.845839
F	4.222591	1.117198	-0.110903
O	-0.370479	3.339736	0.449671
O	-1.384819	-2.769956	0.124817
O	-1.129775	2.645435	-1.423134
O	0.205074	-3.289635	-1.200894
N	-1.972146	-0.062939	-0.699338
N	-0.542892	2.480667	-0.381779
N	-0.389675	-2.504607	-0.502565
C	-2.968082	0.740780	0.006277
C	-2.747541	0.891682	1.506884
C	-0.641058	-0.014087	-0.425166
C	-2.476060	-0.820723	-1.842800
C	-2.682188	-0.408979	2.299751
C	0.065051	1.177631	-0.151452
C	0.176332	-1.166620	-0.372171
C	-3.052846	0.075215	-2.928292
C	2.151287	0.058899	0.197870
C	1.399033	1.220670	0.201874
C	1.533031	-1.138441	-0.116119
C	-3.898761	-1.305258	2.124197
C	3.606410	0.123564	0.539757
H	-3.112481	1.726376	-0.445244
H	-3.915026	0.218587	-0.145286
H	-3.591558	1.488756	1.865253
H	-1.862613	1.490258	1.732698
H	-1.666925	-1.392701	-2.294858
H	-3.233744	-1.532610	-1.505177
H	-2.579480	-0.147657	3.355914
H	-1.775935	-0.963356	2.046969
H	-3.398130	-0.548162	-3.754445
H	-3.907492	0.656647	-2.581783
H	-2.301392	0.762162	-3.318430
H	1.861144	2.177453	0.409754
H	2.087373	-2.067120	-0.108150
H	-3.845642	-2.169215	2.788038
H	-4.823002	-0.770502	2.355972
H	-3.990373	-1.689234	1.106769

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	1.334433
F2	C23	1.338646
F3	C23	1.338038
O4	N9	1.207905
O5	N10	1.205956
O6	N9	1.206648
O7	N10	1.207335
N8	C11	1.461419
N8	C14	1.461394
N8	C13	1.359909
N9	C16	1.456210
N10	C17	1.458621
C11	H25	1.091952
C11	C12	1.524215
C11	H24	1.093674
C12	H27	1.091963
C12	H26	1.094208
C12	C15	1.524673
C13	C17	1.413954
C13	C16	1.411985
C14	H29	1.093095
C14	C18	1.521079
C14	H28	1.089135
C15	H31	1.092029
C15	C22	1.521245
C15	H30	1.092849
C16	C20	1.380652
C17	C21	1.380938
C18	H34	1.090315
C18	H33	1.090207
C18	H32	1.091031
C19	C20	1.384057
C19	C23	1.496145
C19	C21	1.383637
C20	H35	1.082679
C21	H36	1.081574
C22	H38	1.092660
C22	H37	1.090838
C22	H39	1.091325

Solvation input


CPCM Dielectric	-0.02260052Eh
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	-1269.67373672	Eh
Nuclear Repulsion	2181.74630276	Eh
Electronic Energy	-3451.42003948	Eh
One Electron Energy	-6075.76920745	Eh
Two Electron Energy	2624.34916798	Eh
Potential Energy	-2534.55411837	Eh
Kinetic Energy	1264.88038165	Eh
Virial Ratio	2.00378957
Dispersion correction	-0.023187707	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.80233	47.96955	-0.83278
y	-2.89133	2.87334	-0.01799
z	-0.31899	0.25453	-0.06446
μ [Debye]			2.12358

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.67373672	Eh
Final Single Point Energy	-1269.69692443
CPCM Dielectric	-0.02260052	Eh
Nuclear Repulsion	2181.74630276	Eh
Dispersion correction	-0.023187707	Eh

Report data

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