beflubutamid_CONF17_water

Title:	beflubutamid_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358225
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_water
H	-0.390851	-0.804053	1.244298
C	0.058503	-1.050471	0.293740
C	1.444527	-0.964020	0.174014
C	2.250330	-0.575955	1.376578
C	2.038074	-1.308851	-1.025887
F	3.369431	-1.269954	-1.158632
C	1.279586	-1.704925	-2.110991
C	-0.092918	-1.778900	-1.991453
H	-0.692418	-2.089378	-2.837258
C	-0.712710	-1.460338	-0.784647
O	-2.062496	-1.581530	-0.759754
F	3.332735	0.144954	1.077562
F	2.674842	-1.659025	2.044520
F	1.530297	0.148582	2.238722
C	-2.773011	-1.164900	0.395600
C	-4.226365	-1.579643	0.222230
C	-4.407174	-3.088889	0.176563
H	-4.636440	-1.116601	-0.678492
H	-4.783260	-1.168317	1.066784
H	-4.002553	-3.561651	1.072639
H	-3.917557	-3.534935	-0.688689
H	-5.465146	-3.343292	0.118546
C	-2.644752	0.343846	0.607636
H	-2.372656	-1.655684	1.290183
O	-2.574151	0.808341	1.740059
N	-2.649298	1.086208	-0.506223
H	1.830894	1.801816	-2.795882
C	1.349043	2.107319	-1.876051
C	-0.034364	2.112396	-1.789676
H	-0.626784	1.810559	-2.646155
C	-0.671682	2.505243	-0.613239
C	0.102348	2.878840	0.479193
H	-0.380136	3.176720	1.402476
C	1.489987	2.879374	0.393293
H	2.081286	3.179009	1.248864
C	2.115827	2.495081	-0.783391
H	3.195692	2.498578	-0.851982
H	1.765752	-1.957621	-3.043885
C	-2.175639	2.458241	-0.528261
H	-2.634469	0.600016	-1.391409
H	-2.535244	2.981495	0.355460
H	-2.623374	2.948169	-1.391946

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	1.079908
C2	C3	1.393869
C2	C10	1.387688
C3	C4	1.498690
C3	C5	1.382378
C4	F14	1.336673
C4	F13	1.341416
C4	F12	1.334437
C5	F6	1.338524
C5	C7	1.381893
C7	H38	1.081898
C7	C8	1.379684
C8	C10	1.393558
C8	H9	1.082212
C10	O11	1.355444
O11	C15	1.418892
C15	C23	1.528962
C15	H24	1.096098
C15	C16	1.521285
C16	C17	1.520724
C16	H19	1.092059
C16	H18	1.092643
C17	H20	1.090951
C17	H22	1.089675
C17	H21	1.089653
C23	O25	1.226019
C23	N26	1.338583
N26	C39	1.451659
N26	H40	1.010028
H27	C28	1.082405
C28	C36	1.390044
C28	C29	1.386110
C29	C31	1.394456
C29	H30	1.084262
C31	C39	1.507089
C31	C32	1.390002
C32	C34	1.390295
C32	H33	1.083501
C34	C36	1.387062
C34	H35	1.082320
C36	H37	1.082047
C39	H41	1.088151
C39	H42	1.089242

Solvation input


CPCM Dielectric	-0.03697100Eh
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	-1300.91871172	Eh
Nuclear Repulsion	2421.50668701	Eh
Electronic Energy	-3722.42539874	Eh
One Electron Energy	-6599.47607755	Eh
Two Electron Energy	2877.05067881	Eh
Potential Energy	-2596.72622768	Eh
Kinetic Energy	1295.80751595	Eh
Virial Ratio	2.00394441
Dispersion correction	-0.026321573	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.83148	33.31464	-1.51684
y	2.56769	-3.09985	-0.53216
z	-11.57468	8.94121	-2.63347
μ [Debye]			7.84225

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.91871172	Eh
Final Single Point Energy	-1300.9450333
CPCM Dielectric	-0.036971	Eh
Nuclear Repulsion	2421.50668701	Eh
Dispersion correction	-0.026321573	Eh

Report data

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