beflubutamid_CONF35_octanol

Title:	beflubutamid_CONF35_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358267
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H17F4NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
beflubutamid_CONF35_octanol
H	1.303096	-1.955096	-1.233392
C	1.251806	-1.915084	-0.153312
C	2.361105	-2.208293	0.621455
C	3.670572	-2.572068	-0.008936
C	2.247688	-2.142269	2.004137
F	3.313450	-2.423259	2.766535
C	1.063333	-1.792011	2.606699
C	-0.047586	-1.494956	1.827686
H	-0.963148	-1.221892	2.334137
C	0.044362	-1.558393	0.442389
O	-0.968228	-1.302137	-0.416898
F	3.582703	-2.653286	-1.337685
F	4.124213	-3.752565	0.425865
F	4.618175	-1.667239	0.261792
C	-2.209802	-0.825910	0.071590
C	-3.192507	-0.913650	-1.093617
C	-4.620155	-0.544515	-0.723747
H	-3.170501	-1.943976	-1.455423
H	-2.842194	-0.281574	-1.913987
H	-4.974308	-1.116064	0.134475
H	-5.285529	-0.763306	-1.558560
H	-4.735600	0.513208	-0.492541
C	-2.114537	0.606224	0.597002
H	-2.575065	-1.454815	0.891187
O	-2.864922	0.980664	1.488482
N	-1.210490	1.385234	-0.007962
H	-0.596564	6.000677	-3.056053
C	-1.260265	5.358258	-2.491205
C	-0.743234	4.524967	-1.506248
H	0.322816	4.522856	-1.310242
C	-1.577472	3.693235	-0.768460
C	-2.946148	3.706990	-1.033548
H	-3.614639	3.073863	-0.461303
C	-3.464213	4.533750	-2.018265
H	-4.529155	4.535440	-2.213068
C	-2.622187	5.362249	-2.751407
H	-3.028323	6.007854	-3.519672
H	0.997979	-1.745581	3.685816
C	-1.008443	2.785899	0.292567
H	-0.674378	1.001444	-0.771974
H	0.062210	2.966281	0.397470
H	-1.460505	2.997433	1.260840

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	C2	1.082037
C2	C3	1.384478
C2	C10	1.392842
C3	C5	1.388896
C3	C4	1.498142
C4	F14	1.337894
C4	F12	1.334126
C4	F13	1.337316
C5	F6	1.340170
C5	C7	1.374212
C7	H38	1.082091
C7	C8	1.388972
C8	C10	1.389794
C8	H9	1.081347
C10	O11	1.352546
O11	C15	1.416658
C15	C23	1.528444
C15	H24	1.095754
C15	C16	1.526799
C16	H19	1.093273
C16	H18	1.092227
C16	C17	1.520277
C17	H22	1.088835
C17	H21	1.089727
C17	H20	1.090247
C23	O25	1.223936
C23	N26	1.337961
N26	C39	1.446722
N26	H40	1.009171
H27	C28	1.082707
C28	C36	1.386561
C28	C29	1.389905
C29	H30	1.083921
C29	C31	1.389986
C31	C39	1.507591
C31	C32	1.394179
C32	H33	1.084064
C32	C34	1.386215
C34	H35	1.082614
C34	C36	1.390293
C36	H37	1.082582
C39	H41	1.090798
C39	H42	1.089339

Solvation input


CPCM Dielectric	-0.02881253Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
H	1.2000
C	1.8500
F	1.7300
O	1.6280
N	1.8900

Total SCF energy

	Value	Units
Total Energy	-1300.92982173	Eh
Nuclear Repulsion	2190.75696951	Eh
Electronic Energy	-3491.68679124	Eh
One Electron Energy	-6136.70174629	Eh
Two Electron Energy	2645.01495505	Eh
Potential Energy	-2596.71611717	Eh
Kinetic Energy	1295.78629545	Eh
Virial Ratio	2.00396942
Dispersion correction	-0.019870173	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.12614	47.25567	-0.87047
y	29.15833	-28.57956	0.57877
z	-10.61280	9.54506	-1.06774
μ [Debye]			3.79806

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.92982173	Eh
Final Single Point Energy	-1300.9496919
CPCM Dielectric	-0.02881253	Eh
Nuclear Repulsion	2190.75696951	Eh
Dispersion correction	-0.019870173	Eh

Report data

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