beflubutamid_CONF45_gas

Title:	beflubutamid_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358299
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_CONF45_gas
H	1.211314	-2.154028	-1.131681
C	1.161366	-2.036792	-0.058011
C	2.185329	-2.499521	0.750681
C	3.397688	-3.162759	0.162563
C	2.071341	-2.342435	2.126323
F	3.035482	-2.799847	2.927605
C	0.978250	-1.719299	2.682123
C	-0.042083	-1.247895	1.867790
H	-0.882992	-0.754708	2.335412
C	0.042399	-1.416486	0.491113
O	-0.897128	-1.015869	-0.396453
F	3.344733	-3.185942	-1.172564
F	3.519170	-4.426051	0.574904
F	4.519672	-2.522274	0.498899
C	-2.130134	-0.518684	0.083980
C	-3.134995	-0.578261	-1.060120
C	-3.408367	-1.995849	-1.539700
H	-2.782649	0.044167	-1.887254
H	-4.059443	-0.121507	-0.701773
H	-3.780873	-2.623196	-0.728475
H	-2.514643	-2.467833	-1.944217
H	-4.164613	-1.993309	-2.323983
C	-2.028191	0.916017	0.605241
H	-2.502741	-1.137999	0.909256
O	-2.831047	1.323676	1.420578
N	-1.042819	1.656125	0.064082
H	-0.735116	5.858960	-3.401345
C	-1.349569	5.354202	-2.667403
C	-0.753438	4.586054	-1.676276
H	0.326688	4.498797	-1.643751
C	-1.524922	3.933122	-0.723565
C	-2.911185	4.063504	-0.773382
H	-3.521136	3.565299	-0.029817
C	-3.507941	4.829041	-1.761542
H	-4.585340	4.927480	-1.787442
C	-2.728919	5.475745	-2.712168
H	-3.197103	6.075651	-3.481407
H	0.919858	-1.597725	3.755081
C	-0.880796	3.069916	0.330970
H	-0.485990	1.249719	-0.669092
H	0.186958	3.287053	0.396863
H	-1.310161	3.274062	1.310973

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	1.081206
C2	C3	1.384414
C2	C10	1.392266
C3	C5	1.389266
C3	C4	1.501859
C4	F13	1.334425
C4	F12	1.336378
C4	F14	1.334987
C5	C7	1.375522
C5	F6	1.334484
C7	H38	1.081401
C7	C8	1.387962
C8	C10	1.389532
C8	H9	1.081218
C10	O11	1.353136
O11	C15	1.413617
C15	C23	1.529860
C15	H24	1.097027
C15	C16	1.523896
C16	H18	1.093488
C16	C17	1.521277
C16	H19	1.091623
C17	H20	1.091060
C17	H22	1.089502
C17	H21	1.088644
C23	O25	1.214717
C23	N26	1.345946
N26	C39	1.447856
N26	H40	1.006364
H27	C28	1.082129
C28	C36	1.385418
C28	C29	1.388437
C29	H30	1.084133
C29	C31	1.388944
C31	C32	1.393272
C31	C39	1.507338
C32	H33	1.083115
C32	C34	1.385144
C34	H35	1.082197
C34	C36	1.388809
C36	H37	1.082041
C39	H41	1.091599
C39	H42	1.089236

Total SCF energy

	Value	Units
Total Energy	-1300.90786057	Eh
Nuclear Repulsion	2182.18339472	Eh
Electronic Energy	-3483.09125528	Eh
One Electron Energy	-6119.45096064	Eh
Two Electron Energy	2636.35970536	Eh
Potential Energy	-2596.73861715	Eh
Kinetic Energy	1295.83075659	Eh
Virial Ratio	2.00391803
Dispersion correction	-0.019443314	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.07266	42.36212	-0.71053
y	31.41610	-30.69578	0.72031
z	-13.41025	12.65288	-0.75737
μ [Debye]			3.21246

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.90786057	Eh
Final Single Point Energy	-1300.92730388
Nuclear Repulsion	2182.18339472	Eh
Dispersion correction	-0.019443314	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License