beflubutamid_CONF115_octanol

Title:	beflubutamid_CONF115_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358289
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_CONF115_octanol
H	-0.103480	-0.037473	0.995233
C	0.197154	-1.073285	0.930417
C	1.553778	-1.375489	0.856130
C	2.581768	-0.286128	0.832822
C	1.948569	-2.698514	0.774189
F	3.251927	-2.996650	0.680227
C	1.024678	-3.722950	0.777770
C	-0.320636	-3.419725	0.848505
H	-1.053159	-4.216695	0.843453
C	-0.745299	-2.094753	0.917524
O	-2.079697	-1.908264	0.983867
F	2.041259	0.918652	1.025774
F	3.225325	-0.241596	-0.341788
F	3.512892	-0.448291	1.779845
C	-2.621475	-0.610273	0.908843
C	-4.120362	-0.727144	1.174055
C	-4.891557	-1.539221	0.144592
H	-4.528284	0.284130	1.232950
H	-4.246866	-1.161126	2.168719
H	-5.929379	-1.646839	0.460157
H	-4.484763	-2.542774	0.022575
H	-4.902918	-1.059246	-0.834813
C	-2.350261	-0.006507	-0.473974
H	-2.186560	0.032643	1.685135
O	-2.053575	-0.706518	-1.428683
N	-2.504723	1.322764	-0.525921
H	0.522812	5.765829	-0.802605
C	0.454389	4.731998	-1.116581
C	-0.789661	4.124873	-1.229633
H	-1.685627	4.690773	-1.001649
C	-0.898137	2.798086	-1.632954
C	0.263196	2.084702	-1.923736
H	0.195115	1.050582	-2.240714
C	1.506603	2.689427	-1.813402
H	2.401256	2.126538	-2.045846
C	1.605336	4.014893	-1.408433
H	2.576061	4.485941	-1.321477
H	1.355006	-4.751246	0.717359
C	-2.247415	2.129601	-1.702452
H	-2.671716	1.819157	0.336962
H	-3.034897	2.879622	-1.782926
H	-2.321662	1.491288	-2.581161

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	1.080504
C2	C10	1.389885
C2	C3	1.391860
C3	C4	1.498003
C3	C5	1.383101
C4	F14	1.337962
C4	F13	1.340096
C4	F12	1.334494
C5	F6	1.340319
C5	C7	1.379513
C7	H38	1.081739
C7	C8	1.380876
C8	C10	1.393073
C8	H9	1.082486
C10	O11	1.348999
O11	C15	1.408521
C15	C23	1.533060
C15	C16	1.526649
C15	H24	1.097780
C16	H19	1.092566
C16	C17	1.521185
C16	H18	1.092037
C17	H21	1.089719
C17	H22	1.090752
C17	H20	1.090063
C23	N26	1.339223
C23	O25	1.220454
N26	H40	1.009386
N26	C39	1.449627
H27	C28	1.082621
C28	C36	1.387118
C28	C29	1.388900
C29	H30	1.083962
C29	C31	1.390970
C31	C39	1.507400
C31	C32	1.393616
C32	C34	1.387057
C32	H33	1.083750
C34	C36	1.389463
C34	H35	1.082256
C36	H37	1.082476
C39	H41	1.090475
C39	H42	1.088616

Solvation input


CPCM Dielectric	-0.03592684Eh
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	-1300.92839005	Eh
Nuclear Repulsion	2313.48429575	Eh
Electronic Energy	-3614.41268580	Eh
One Electron Energy	-6383.68009177	Eh
Two Electron Energy	2769.26740597	Eh
Potential Energy	-2596.72583141	Eh
Kinetic Energy	1295.79744136	Eh
Virial Ratio	2.00395968
Dispersion correction	-0.021712710	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.55542	37.33209	-2.22332
y	11.39300	-9.89537	1.49763
z	-6.93204	8.21091	1.27887
μ [Debye]			7.54944

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.92839005	Eh
Final Single Point Energy	-1300.95010276
CPCM Dielectric	-0.03592684	Eh
Nuclear Repulsion	2313.48429575	Eh
Dispersion correction	-0.021712710	Eh

Report data

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