beflubutamid_CONF32_water

Title:	beflubutamid_CONF32_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358214
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_CONF32_water
H	-0.332394	-1.028509	1.298941
C	0.120698	-1.279620	0.350966
C	1.505371	-1.196318	0.223996
C	2.357068	-0.730827	1.366824
C	2.092113	-1.524243	-0.984413
F	3.422473	-1.442715	-1.117310
C	1.336404	-1.930445	-2.065633
C	-0.036746	-1.999539	-1.940503
H	-0.640114	-2.306475	-2.784961
C	-0.653014	-1.666927	-0.736297
O	-2.006326	-1.738099	-0.730965
F	1.626629	-0.404296	2.435076
F	3.078200	0.350461	1.043324
F	3.229255	-1.666413	1.762216
C	-2.730531	-1.241566	0.380208
C	-4.200309	-1.573750	0.153298
C	-4.475119	-3.067814	0.078996
H	-4.549936	-1.079378	-0.756241
H	-4.762858	-1.138347	0.981865
H	-4.132088	-3.581442	0.978137
H	-3.991931	-3.532723	-0.779948
H	-5.545894	-3.247426	-0.015328
C	-2.553044	0.268886	0.554159
H	-2.395186	-1.722214	1.306103
O	-2.512859	0.759896	1.676980
N	-2.514500	0.986496	-0.573346
H	2.266020	1.689620	-1.445242
C	1.505062	2.367863	-1.080914
C	0.178917	1.955182	-1.054480
H	-0.068134	0.962062	-1.406302
C	-0.818779	2.805544	-0.589086
C	-0.463475	4.081784	-0.159450
H	-1.229390	4.757699	0.203249
C	0.859039	4.500038	-0.194741
H	1.116799	5.495922	0.141395
C	1.850696	3.641456	-0.652831
H	2.884221	3.962529	-0.672775
H	1.818208	-2.184973	-3.000304
C	-2.277308	2.410473	-0.596349
H	-2.517815	0.500070	-1.457363
H	-2.794389	2.875971	0.242996
H	-2.750114	2.803907	-1.497525

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	1.080280
C2	C3	1.392975
C2	C10	1.389524
C3	C4	1.499375
C3	C5	1.382770
C4	F12	1.334663
C4	F14	1.338793
C4	F13	1.339353
C5	F6	1.339465
C5	C7	1.380265
C7	H38	1.081910
C7	C8	1.380570
C8	C10	1.393029
C8	H9	1.082299
C10	O11	1.355193
O11	C15	1.416236
C15	H24	1.095792
C15	C16	1.523838
C15	C23	1.530760
C16	H19	1.092044
C16	C17	1.520943
C16	H18	1.092659
C17	H20	1.090843
C17	H22	1.089824
C17	H21	1.089677
C23	N26	1.337055
C23	O25	1.226145
N26	H40	1.009013
N26	C39	1.443780
H27	C28	1.082500
C28	C29	1.389124
C28	C36	1.387356
C29	H30	1.082174
C29	C31	1.391080
C31	C32	1.392701
C31	C39	1.511106
C32	C34	1.387525
C32	H33	1.083991
C34	C36	1.389386
C34	H35	1.082226
C36	H37	1.082432
C39	H42	1.091079
C39	H41	1.090212

Solvation input


CPCM Dielectric	-0.03975846Eh
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	-1300.91956941	Eh
Nuclear Repulsion	2357.76317645	Eh
Electronic Energy	-3658.68274586	Eh
One Electron Energy	-6471.51192760	Eh
Two Electron Energy	2812.82918174	Eh
Potential Energy	-2596.69540247	Eh
Kinetic Energy	1295.77583306	Eh
Virial Ratio	2.00396962
Dispersion correction	-0.023708605	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.64017	34.81976	-1.82041
y	5.56015	-6.10735	-0.54720
z	-11.70488	9.03733	-2.66755
μ [Debye]			8.32577

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.91956941	Eh
Final Single Point Energy	-1300.94327802
CPCM Dielectric	-0.03975846	Eh
Nuclear Repulsion	2357.76317645	Eh
Dispersion correction	-0.023708605	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License