beflubutamid_CONF15_octanol

Title:	beflubutamid_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358282
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_CONF15_octanol
H	0.315684	-2.301513	-1.082844
C	0.482131	-1.667862	-0.221656
C	1.752767	-1.211709	0.089425
C	2.937242	-1.590672	-0.746107
C	1.916418	-0.390216	1.196765
F	3.137040	0.066782	1.506241
C	0.847250	-0.025600	1.979910
C	-0.423963	-0.484216	1.666559
H	-1.243822	-0.179347	2.301852
C	-0.610478	-1.307302	0.561996
O	-1.808806	-1.799870	0.163273
F	3.639144	-0.520312	-1.136460
F	2.584209	-2.246681	-1.853314
F	3.781466	-2.384473	-0.075434
C	-2.993961	-1.214828	0.676755
C	-4.177550	-2.031502	0.170723
C	-4.347206	-2.085997	-1.339798
H	-5.075257	-1.615098	0.632728
H	-4.072290	-3.042525	0.571658
H	-5.184457	-2.736833	-1.593084
H	-3.465569	-2.487169	-1.840714
H	-4.562418	-1.106053	-1.766379
C	-3.106745	0.264688	0.299330
H	-3.003190	-1.262072	1.770986
O	-3.696645	1.038002	1.040861
N	-2.553494	0.614964	-0.869280
H	0.681964	3.966589	1.729838
C	0.546202	3.433277	0.797387
C	-0.733887	3.100604	0.373085
H	-1.589685	3.372659	0.979687
C	-0.926209	2.420378	-0.825684
C	0.186183	2.072069	-1.588462
H	0.049755	1.543273	-2.525288
C	1.466297	2.396441	-1.163323
H	2.320767	2.121801	-1.768533
C	1.649198	3.080055	0.031837
H	2.647216	3.336744	0.363501
H	0.997444	0.620303	2.834776
C	-2.303133	1.988912	-1.262660
H	-2.074014	-0.092600	-1.405443
H	-3.071699	2.630448	-0.835664
H	-2.397579	2.050825	-2.347170

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	1.082064
C2	C10	1.392088
C2	C3	1.385411
C3	C5	1.388465
C3	C4	1.498235
C4	F14	1.338894
C4	F13	1.334499
C4	F12	1.338175
C5	F6	1.339605
C5	C7	1.374548
C7	C8	1.387263
C7	H38	1.081917
C8	C10	1.390078
C8	H9	1.081069
C10	O11	1.355579
O11	C15	1.417932
C15	C16	1.524437
C15	H24	1.095289
C15	C23	1.531058
C16	H18	1.092117
C16	H19	1.092701
C16	C17	1.520995
C17	H21	1.090477
C17	H22	1.090219
C17	H20	1.090289
C23	O25	1.223056
C23	N26	1.339563
N26	C39	1.450917
N26	H40	1.008969
H27	C28	1.082736
C28	C36	1.388320
C28	C29	1.389004
C29	C31	1.391669
C29	H30	1.083684
C31	C39	1.507657
C31	C32	1.393042
C32	C34	1.387318
C32	H33	1.084380
C34	C36	1.388952
C34	H35	1.082509
C36	H37	1.082557
C39	H42	1.090374
C39	H41	1.088388

Solvation input


CPCM Dielectric	-0.02894185Eh
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	-1300.92769782	Eh
Nuclear Repulsion	2379.92157265	Eh
Electronic Energy	-3680.84927047	Eh
One Electron Energy	-6515.53873652	Eh
Two Electron Energy	2834.68946606	Eh
Potential Energy	-2596.71972898	Eh
Kinetic Energy	1295.79203116	Eh
Virial Ratio	2.00396334
Dispersion correction	-0.025724509	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.31643	38.35738	-0.95904
y	9.71828	-10.11435	-0.39607
z	-1.64840	1.01056	-0.63785
μ [Debye]			3.09587

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.92769782	Eh
Final Single Point Energy	-1300.95342233
CPCM Dielectric	-0.02894185	Eh
Nuclear Repulsion	2379.92157265	Eh
Dispersion correction	-0.025724509	Eh

Report data

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