beflubutamid_CONF21_water

Title:	beflubutamid_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358217
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_CONF21_water
H	-0.257483	-0.957492	1.402123
C	0.164699	-1.165056	0.430152
C	1.539863	-1.030964	0.258160
C	2.416016	-0.663532	1.417318
C	2.093209	-1.305622	-0.979102
F	3.416073	-1.192731	-1.155316
C	1.309924	-1.701266	-2.044161
C	-0.053018	-1.840421	-1.867980
H	-0.671648	-2.155828	-2.697997
C	-0.632819	-1.582154	-0.628282
O	-1.973547	-1.780236	-0.542224
F	3.244348	0.349416	1.140115
F	3.187733	-1.695653	1.790369
F	1.704210	-0.302963	2.488184
C	-2.662246	-1.320584	0.608764
C	-4.077158	-1.886625	0.579744
C	-4.920849	-1.515872	-0.629272
H	-4.570746	-1.555824	1.495840
H	-3.991912	-2.972658	0.658290
H	-5.151946	-0.451542	-0.659496
H	-5.870051	-2.050258	-0.590773
H	-4.438531	-1.784925	-1.569078
C	-2.632864	0.205337	0.695737
H	-2.184123	-1.696215	1.518921
O	-2.622631	0.754140	1.792889
N	-2.638995	0.861661	-0.469374
H	1.764244	1.803767	-2.872204
C	1.268925	2.094526	-1.954649
C	-0.113428	2.025305	-1.864316
H	-0.690347	1.679493	-2.714797
C	-0.767761	2.399924	-0.692312
C	-0.012517	2.836909	0.390784
H	-0.509310	3.128143	1.308560
C	1.372745	2.908099	0.302278
H	1.947704	3.257579	1.150109
C	2.016124	2.538207	-0.870323
H	3.094199	2.598890	-0.943346
H	1.764393	-1.903503	-3.004942
C	-2.264659	2.259397	-0.594219
H	-2.592501	0.316441	-1.318133
H	-2.657798	2.818888	0.252628
H	-2.747208	2.652121	-1.488725

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	1.079837
C2	C3	1.392350
C2	C10	1.389348
C3	C4	1.498765
C3	C5	1.382912
C4	F14	1.335452
C4	F13	1.341636
C4	F12	1.337550
C5	F6	1.339315
C5	C7	1.380007
C7	H38	1.081916
C7	C8	1.381309
C8	C10	1.392739
C8	H9	1.082180
C10	O11	1.358011
O11	C15	1.417872
C15	C23	1.528680
C15	H24	1.094571
C15	C16	1.524211
C16	H19	1.092201
C16	H18	1.091920
C16	C17	1.520195
C17	H22	1.090071
C17	H21	1.089970
C17	H20	1.089549
C23	O25	1.226797
C23	N26	1.337267
N26	C39	1.452370
N26	H40	1.009861
H27	C28	1.082492
C28	C36	1.389576
C28	C29	1.387030
C29	C31	1.393587
C29	H30	1.084315
C31	C39	1.506676
C31	C32	1.390844
C32	H33	1.083482
C32	C34	1.389911
C34	C36	1.387714
C34	H35	1.082373
C36	H37	1.082248
C39	H41	1.088457
C39	H42	1.089599

Solvation input


CPCM Dielectric	-0.03711998Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
C	1.8500
F	1.7300
O	1.5200
N	1.8900

Total SCF energy

	Value	Units
Total Energy	-1300.91780122	Eh
Nuclear Repulsion	2414.36206226	Eh
Electronic Energy	-3715.27986348	Eh
One Electron Energy	-6585.06848206	Eh
Two Electron Energy	2869.78861858	Eh
Potential Energy	-2596.70511672	Eh
Kinetic Energy	1295.78731550	Eh
Virial Ratio	2.00395936
Dispersion correction	-0.026218439	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.15944	35.66093	-1.49851
y	5.75085	-6.42896	-0.67810
z	-13.20808	10.65088	-2.55720
μ [Debye]			7.72832

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.91780122	Eh
Final Single Point Energy	-1300.94401965
CPCM Dielectric	-0.03711998	Eh
Nuclear Repulsion	2414.36206226	Eh
Dispersion correction	-0.026218439	Eh

Report data

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