beflubutamid_CONF17_gas

Title:	beflubutamid_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358318
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_gas
H	-0.367088	-0.769284	1.258708
C	0.081107	-1.075240	0.324800
C	1.468642	-1.062600	0.219280
C	2.320237	-0.727034	1.409952
C	2.057794	-1.427509	-0.977672
F	3.387956	-1.423146	-1.095834
C	1.293040	-1.809811	-2.062017
C	-0.082372	-1.838418	-1.947929
H	-0.690529	-2.151753	-2.786304
C	-0.698459	-1.473216	-0.754322
O	-2.051805	-1.548677	-0.741002
F	3.188718	0.255052	1.161455
F	3.032010	-1.789694	1.800043
F	1.580065	-0.343919	2.452556
C	-2.756488	-1.111045	0.406146
C	-4.206043	-1.551074	0.260160
C	-4.369964	-3.064180	0.239329
H	-4.634825	-1.107917	-0.642221
H	-4.756723	-1.128937	1.103378
H	-3.968258	-3.517458	1.146693
H	-3.862146	-3.514496	-0.611978
H	-5.423448	-3.334893	0.177631
C	-2.652275	0.407747	0.578757
H	-2.344005	-1.566821	1.314497
O	-2.608211	0.908654	1.681655
N	-2.659510	1.104146	-0.579443
H	1.837264	2.155062	-2.876375
C	1.329539	2.338828	-1.938643
C	-0.055413	2.349807	-1.892676
H	-0.620174	2.178827	-2.802697
C	-0.725119	2.579511	-0.695396
C	0.017551	2.805589	0.457791
H	-0.493249	2.971538	1.397724
C	1.403650	2.802668	0.413162
H	1.969990	2.981829	1.317230
C	2.062842	2.564962	-0.783358
H	3.143846	2.557093	-0.816492
H	1.778177	-2.094283	-2.985871
C	-2.228061	2.488109	-0.639691
H	-2.572479	0.573479	-1.430860
H	-2.623527	3.011858	0.228608
H	-2.678560	2.942523	-1.523400

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	1.080126
C2	C3	1.391599
C2	C10	1.389465
C3	C4	1.501838
C3	C5	1.383095
C4	F14	1.334786
C4	F13	1.337175
C4	F12	1.334355
C5	F6	1.335407
C5	C7	1.380872
C7	H38	1.081568
C7	C8	1.380432
C8	C10	1.391989
C8	H9	1.082084
C10	O11	1.355514
O11	C15	1.415644
C15	C23	1.532118
C15	H24	1.096802
C15	C16	1.521889
C16	C17	1.522102
C16	H19	1.092000
C16	H18	1.092947
C17	H20	1.090935
C17	H22	1.089459
C17	H21	1.088755
C23	N26	1.351463
C23	O25	1.212119
N26	C39	1.450907
N26	H40	1.007022
H27	C28	1.082079
C28	C36	1.386922
C28	C29	1.385758
C29	C31	1.390953
C29	H30	1.084586
C31	C39	1.506749
C31	C32	1.390148
C32	H33	1.082557
C32	C34	1.386820
C34	C36	1.386614
C34	H35	1.081748
C36	H37	1.081540
C39	H41	1.088416
C39	H42	1.091047

Total SCF energy

	Value	Units
Total Energy	-1300.90478432	Eh
Nuclear Repulsion	2401.98482314	Eh
Electronic Energy	-3702.88960746	Eh
One Electron Energy	-6559.66973100	Eh
Two Electron Energy	2856.78012353	Eh
Potential Energy	-2596.75187560	Eh
Kinetic Energy	1295.84709128	Eh
Virial Ratio	2.00390300
Dispersion correction	-0.025314544	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.31286	34.27014	-1.04272
y	3.88407	-4.20409	-0.32002
z	-11.70779	10.10562	-1.60217
μ [Debye]			4.92652

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.90478432	Eh
Final Single Point Energy	-1300.93009887
Nuclear Repulsion	2401.98482314	Eh
Dispersion correction	-0.025314544	Eh

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