beflubutamid_CONF10_water

Title:	beflubutamid_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358235
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_CONF10_water
H	0.371328	-2.289556	-1.196165
C	0.500815	-1.642744	-0.338616
C	1.763595	-1.221026	0.048839
C	2.989389	-1.641608	-0.703550
C	1.878602	-0.372134	1.140576
F	3.086161	0.089715	1.493368
C	0.776593	0.021150	1.861090
C	-0.483912	-0.413037	1.480335
H	-1.328257	-0.093088	2.073755
C	-0.627741	-1.232261	0.366139
O	-1.818766	-1.679790	-0.108021
F	3.568321	-0.611414	-1.336673
F	2.721504	-2.563871	-1.628998
F	3.918175	-2.163522	0.106608
C	-3.013668	-1.079720	0.370199
C	-4.188697	-1.789556	-0.286557
C	-4.296697	-3.254638	0.105388
H	-4.119121	-1.689498	-1.372439
H	-5.095295	-1.261956	0.017980
H	-3.441041	-3.835599	-0.237077
H	-5.188987	-3.697656	-0.336286
H	-4.371405	-3.370310	1.187482
C	-3.042407	0.420281	0.071697
H	-3.095226	-1.195398	1.456793
O	-3.507514	1.207165	0.889244
N	-2.571430	0.786548	-1.126123
H	2.420540	1.976280	-1.176994
C	1.503634	2.354830	-0.744903
C	0.286920	2.059667	-1.340526
H	0.261332	1.451664	-2.237812
C	-0.904564	2.540265	-0.799696
C	-0.854790	3.313648	0.355210
H	-1.772616	3.692590	0.788063
C	0.363906	3.609726	0.954892
H	0.387844	4.213169	1.853102
C	1.544843	3.131435	0.406858
H	2.493895	3.360153	0.873957
H	0.891700	0.674371	2.715178
C	-2.220353	2.162928	-1.431548
H	-2.137800	0.078328	-1.700617
H	-3.018233	2.825519	-1.100712
H	-2.163435	2.250247	-2.515366

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	1.081907
C2	C10	1.392413
C2	C3	1.386572
C3	C5	1.387708
C3	C4	1.498516
C4	F13	1.333711
C4	F12	1.340637
C4	F14	1.338430
C5	F6	1.340136
C5	C7	1.374131
C7	C8	1.386494
C7	H38	1.081394
C8	C10	1.390413
C8	H9	1.080478
C10	O11	1.357811
O11	C15	1.420060
C15	H24	1.095774
C15	C16	1.521804
C15	C23	1.529684
C16	H19	1.092257
C16	H18	1.092699
C16	C17	1.520444
C17	H22	1.090820
C17	H21	1.089735
C17	H20	1.089470
C23	O25	1.226334
C23	N26	1.338187
N26	C39	1.452915
N26	H40	1.009779
H27	C28	1.081998
C28	C36	1.389736
C28	C29	1.386463
C29	H30	1.084179
C29	C31	1.393953
C31	C32	1.390829
C31	C39	1.507621
C32	H33	1.083219
C32	C34	1.390144
C34	C36	1.386981
C34	H35	1.082357
C36	H37	1.082217
C39	H42	1.088818
C39	H41	1.088619

Solvation input


CPCM Dielectric	-0.03475720Eh
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	-1300.91924489	Eh
Nuclear Repulsion	2376.46463344	Eh
Electronic Energy	-3677.38387834	Eh
One Electron Energy	-6508.75444068	Eh
Two Electron Energy	2831.37056235	Eh
Potential Energy	-2596.71343704	Eh
Kinetic Energy	1295.79419214	Eh
Virial Ratio	2.00395514
Dispersion correction	-0.025769474	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.72898	38.57921	-1.14977
y	8.08628	-8.52490	-0.43862
z	0.83180	-1.75526	-0.92347
μ [Debye]			3.91070

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.91924489	Eh
Final Single Point Energy	-1300.94501437
CPCM Dielectric	-0.0347572	Eh
Nuclear Repulsion	2376.46463344	Eh
Dispersion correction	-0.025769474	Eh

Report data

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