beflubutamid_CONF3_octanol

Title:	beflubutamid_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358271
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_CONF3_octanol
H	0.542935	-2.339918	-1.365112
C	0.651026	-1.737106	-0.473163
C	1.904219	-1.364259	-0.015445
C	3.147622	-1.799790	-0.728464
C	1.992235	-0.579726	1.126557
F	3.194921	-0.186775	1.567824
C	0.867814	-0.192681	1.814972
C	-0.385655	-0.579547	1.362815
H	-1.245114	-0.267043	1.938354
C	-0.498572	-1.344758	0.207473
O	-1.665875	-1.763548	-0.335630
F	3.930649	-2.554489	0.053293
F	3.887215	-0.758272	-1.127752
F	2.872830	-2.522707	-1.816266
C	-2.894839	-1.300480	0.200490
C	-4.003464	-2.033452	-0.544823
C	-5.393924	-1.665100	-0.052476
H	-3.840210	-3.104984	-0.408978
H	-3.919506	-1.832657	-1.616063
H	-5.487435	-1.796480	1.026278
H	-6.138193	-2.305350	-0.526082
H	-5.660544	-0.634882	-0.289239
C	-3.022678	0.218568	0.067502
H	-2.964461	-1.538868	1.268028
O	-3.527001	0.882399	0.962362
N	-2.572716	0.735698	-1.083292
H	0.277245	4.076575	2.109806
C	0.255314	3.538712	1.170574
C	-0.964861	3.234702	0.578197
H	-1.886484	3.536544	1.061097
C	-1.012033	2.549996	-0.630784
C	0.184417	2.165187	-1.233657
H	0.163831	1.628252	-2.175476
C	1.402513	2.463833	-0.643614
H	2.323026	2.156207	-1.123139
C	1.440639	3.152890	0.562814
H	2.391031	3.388163	1.024332
H	0.960067	0.413613	2.706015
C	-2.326957	2.155356	-1.254957
H	-2.117378	0.117656	-1.738893
H	-3.150845	2.722290	-0.824375
H	-2.322598	2.361067	-2.325108

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	1.081961
C2	C10	1.392400
C2	C3	1.385285
C3	C5	1.388311
C3	C4	1.498044
C4	F14	1.334703
C4	F13	1.338353
C4	F12	1.339345
C5	F6	1.339993
C5	C7	1.374060
C7	C8	1.387550
C7	H38	1.081693
C8	C10	1.390364
C8	H9	1.080543
C10	O11	1.353862
O11	C15	1.418524
C15	H24	1.096044
C15	C16	1.523742
C15	C23	1.530208
C16	H19	1.093125
C16	H18	1.092377
C16	C17	1.520351
C17	H22	1.090180
C17	H20	1.090741
C17	H21	1.090027
C23	O25	1.223024
C23	N26	1.339484
N26	C39	1.450964
N26	H40	1.009515
H27	C28	1.082559
C28	C36	1.386804
C28	C29	1.390021
C29	C31	1.390210
C29	H30	1.083370
C31	C39	1.508097
C31	C32	1.393925
C32	C34	1.386037
C32	H33	1.084318
C34	C36	1.389864
C34	H35	1.082554
C36	H37	1.082403
C39	H42	1.089752
C39	H41	1.088856

Solvation input


CPCM Dielectric	-0.02901248Eh
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	-1300.92902275	Eh
Nuclear Repulsion	2355.79779950	Eh
Electronic Energy	-3656.72682225	Eh
One Electron Energy	-6467.45451006	Eh
Two Electron Energy	2810.72768780	Eh
Potential Energy	-2596.72434001	Eh
Kinetic Energy	1295.79531726	Eh
Virial Ratio	2.00396182
Dispersion correction	-0.025068665	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.33731	42.12622	-1.21109
y	12.74303	-12.92236	-0.17933
z	0.51000	-1.47595	-0.96595
μ [Debye]			3.96387

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.92902275	Eh
Final Single Point Energy	-1300.95409142
CPCM Dielectric	-0.02901248	Eh
Nuclear Repulsion	2355.7977995	Eh
Dispersion correction	-0.025068665	Eh

Report data

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