beflubutamid_CONF17_octanol

Title:	beflubutamid_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358280
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_CONF17_octanol
H	-0.407760	-0.820126	1.272391
C	0.050441	-1.068317	0.326407
C	1.437269	-0.981002	0.220465
C	2.229929	-0.582202	1.428959
C	2.043287	-1.327493	-0.972856
F	3.375811	-1.292910	-1.091727
C	1.294536	-1.721902	-2.065610
C	-0.079262	-1.794270	-1.960218
H	-0.671219	-2.102162	-2.812731
C	-0.711393	-1.476846	-0.759305
O	-2.059374	-1.592599	-0.748354
F	3.311157	0.141802	1.132931
F	2.651503	-1.658439	2.109106
F	1.498767	0.146809	2.278160
C	-2.779992	-1.185900	0.404385
C	-4.234627	-1.585464	0.205577
C	-4.426782	-3.091537	0.117279
H	-4.632449	-1.094820	-0.686684
H	-4.797745	-1.191882	1.054904
H	-4.045148	-3.591758	1.008969
H	-3.922218	-3.519676	-0.748946
H	-5.485552	-3.336448	0.030848
C	-2.641975	0.320145	0.640927
H	-2.394362	-1.693351	1.296616
O	-2.589013	0.769106	1.776367
N	-2.609499	1.071000	-0.468578
H	1.766839	1.877527	-2.901448
C	1.317156	2.163265	-1.958810
C	-0.062201	2.155037	-1.821737
H	-0.681286	1.862512	-2.662873
C	-0.659589	2.521283	-0.616216
C	0.151331	2.888176	0.451373
H	-0.298747	3.166254	1.397166
C	1.534713	2.904202	0.314327
H	2.154624	3.200353	1.150954
C	2.120425	2.541180	-0.889477
H	3.197380	2.555443	-0.997628
H	1.790239	-1.974362	-2.993903
C	-2.159572	2.449342	-0.473353
H	-2.612932	0.598214	-1.360329
H	-2.488918	2.939220	0.441153
H	-2.649980	2.958409	-1.303370

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	1.080015
C2	C3	1.393607
C2	C10	1.387825
C3	C4	1.499270
C3	C5	1.382508
C4	F14	1.336861
C4	F13	1.341123
C4	F12	1.334492
C5	F6	1.338262
C5	C7	1.382135
C7	H38	1.082213
C7	C8	1.379734
C8	C10	1.393750
C8	H9	1.082584
C10	O11	1.352986
O11	C15	1.418979
C15	C23	1.530742
C15	H24	1.096491
C15	C16	1.521558
C16	C17	1.520847
C16	H19	1.092412
C16	H18	1.093217
C17	H20	1.091319
C17	H22	1.090159
C17	H21	1.090061
C23	O25	1.222127
C23	N26	1.340089
N26	C39	1.449925
N26	H40	1.009336
H27	C28	1.082787
C28	C36	1.389796
C28	C29	1.386175
C29	C31	1.394378
C29	H30	1.084595
C31	C39	1.508487
C31	C32	1.389945
C32	C34	1.390246
C32	H33	1.083708
C34	C36	1.387079
C34	H35	1.082562
C36	H37	1.082466
C39	H41	1.088472
C39	H42	1.090219

Solvation input


CPCM Dielectric	-0.03054876Eh
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	-1300.92780359	Eh
Nuclear Repulsion	2414.96173901	Eh
Electronic Energy	-3715.88954261	Eh
One Electron Energy	-6586.30346528	Eh
Two Electron Energy	2870.41392267	Eh
Potential Energy	-2596.72471211	Eh
Kinetic Energy	1295.79690851	Eh
Virial Ratio	2.00395964
Dispersion correction	-0.025921631	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.74019	33.26107	-1.47911
y	2.69707	-3.15571	-0.45865
z	-12.22756	9.74996	-2.47761
μ [Debye]			7.42652

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.92780359	Eh
Final Single Point Energy	-1300.95372523
CPCM Dielectric	-0.03054876	Eh
Nuclear Repulsion	2414.96173901	Eh
Dispersion correction	-0.025921631	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License