beflubutamid_CONF9_octanol

Title:	beflubutamid_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358236
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_CONF9_octanol
H	0.365503	-2.187058	-1.286458
C	0.476653	-1.619130	-0.372214
C	1.732404	-1.280497	0.104724
C	2.975561	-1.705996	-0.615470
C	1.826452	-0.532649	1.270910
F	3.032924	-0.171170	1.728196
C	0.704268	-0.154073	1.967978
C	-0.552077	-0.508256	1.497064
H	-1.411686	-0.205907	2.078373
C	-0.670904	-1.228607	0.313846
O	-1.843899	-1.594997	-0.253623
F	3.754952	-2.477949	0.152377
F	3.719282	-0.659313	-0.993113
F	2.699573	-2.406699	-1.717754
C	-3.059280	-1.080343	0.265616
C	-4.198086	-1.718706	-0.517625
C	-4.266099	-3.228366	-0.347818
H	-4.106422	-1.458162	-1.575589
H	-5.127993	-1.266136	-0.165661
H	-5.128456	-3.631110	-0.879528
H	-4.368365	-3.505307	0.702842
H	-3.379979	-3.726366	-0.741311
C	-3.111824	0.446870	0.162934
H	-3.166081	-1.340962	1.325216
O	-3.637358	1.110812	1.044658
N	-2.579611	0.961177	-0.953282
H	2.351644	2.141777	-1.516579
C	1.508269	2.465112	-0.919676
C	0.216748	2.262397	-1.381856
H	0.060421	1.779514	-2.340426
C	-0.882008	2.672503	-0.628458
C	-0.663131	3.293542	0.596371
H	-1.507748	3.614220	1.194755
C	0.630736	3.506733	1.057882
H	0.788037	3.996071	2.010791
C	1.718305	3.090185	0.303612
H	2.726111	3.253636	0.663556
H	0.801084	0.418123	2.881016
C	-2.277387	2.370544	-1.115183
H	-2.131322	0.331063	-1.602184
H	-3.016707	2.959472	-0.575463
H	-2.378770	2.617854	-2.172331

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	1.082007
C2	C3	1.385299
C2	C10	1.392865
C3	C5	1.388565
C3	C4	1.498389
C4	F14	1.334985
C4	F13	1.338387
C4	F12	1.339011
C5	C7	1.374235
C5	F6	1.339908
C7	H38	1.081860
C7	C8	1.387663
C8	H9	1.080862
C8	C10	1.390335
C10	O11	1.353580
O11	C15	1.418319
C15	C23	1.531563
C15	H24	1.096394
C15	C16	1.522450
C16	H18	1.093423
C16	C17	1.520702
C16	H19	1.092440
C17	H20	1.090219
C17	H22	1.089977
C17	H21	1.091348
C23	O25	1.222474
C23	N26	1.339291
N26	C39	1.450471
N26	H40	1.009495
H27	C28	1.082645
C28	C36	1.389700
C28	C29	1.386625
C29	H30	1.084652
C29	C31	1.393937
C31	C32	1.390612
C31	C39	1.508364
C32	C34	1.390156
C32	H33	1.083640
C34	C36	1.387531
C34	H35	1.082696
C36	H37	1.082566
C39	H41	1.088452
C39	H42	1.090414

Solvation input


CPCM Dielectric	-0.02903852Eh
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	-1300.92928270	Eh
Nuclear Repulsion	2359.89672142	Eh
Electronic Energy	-3660.82600412	Eh
One Electron Energy	-6475.58605639	Eh
Two Electron Energy	2814.76005226	Eh
Potential Energy	-2596.71131365	Eh
Kinetic Energy	1295.78203095	Eh
Virial Ratio	2.00397231
Dispersion correction	-0.024758067	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.31098	38.18557	-1.12541
y	9.34545	-9.49802	-0.15257
z	-1.14264	0.17651	-0.96613
μ [Debye]			3.78993

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.9292827	Eh
Final Single Point Energy	-1300.95404077
CPCM Dielectric	-0.02903852	Eh
Nuclear Repulsion	2359.89672142	Eh
Dispersion correction	-0.024758067	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License