beflubutamid_CONF56_gas

Title:	beflubutamid_CONF56_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358293
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_CONF56_gas
H	0.304267	-1.025495	1.232400
C	0.699796	-1.591987	0.401944
C	1.971438	-2.144007	0.518542
C	2.787743	-1.929899	1.759803
C	2.492212	-2.872166	-0.536256
F	3.711970	-3.404267	-0.439429
C	1.769755	-3.060361	-1.697551
C	0.509502	-2.507030	-1.811592
H	-0.066565	-2.647973	-2.716407
C	-0.032456	-1.764942	-0.765981
O	-1.259618	-1.237882	-0.984653
F	2.109847	-1.235851	2.676909
F	3.904613	-1.246455	1.496099
F	3.147690	-3.085719	2.320656
C	-1.999438	-0.717883	0.103328
C	-3.455846	-0.617648	-0.335066
C	-4.068618	-1.964762	-0.686290
H	-3.532442	0.069401	-1.182603
H	-4.009328	-0.159441	0.486267
H	-3.569586	-2.430234	-1.534544
H	-5.120463	-1.848702	-0.945699
H	-4.014040	-2.656069	0.156024
C	-1.508347	0.652538	0.574692
H	-1.934114	-1.392238	0.966913
O	-1.788090	1.036134	1.692681
N	-0.802871	1.364800	-0.323037
H	-4.238078	5.165747	-0.146716
C	-3.260712	4.997781	-0.579991
C	-2.441733	4.007556	-0.064052
H	-2.776978	3.409317	0.774294
C	-1.178267	3.783699	-0.607385
C	-0.753376	4.572542	-1.668512
H	0.230612	4.413945	-2.094973
C	-1.572076	5.567652	-2.185809
H	-1.225195	6.175991	-3.010749
C	-2.828976	5.780062	-1.643616
H	-3.469389	6.555253	-2.043251
H	2.195588	-3.639677	-2.505320
C	-0.297079	2.694165	-0.052787
H	-0.698807	1.000834	-1.255259
H	0.707297	2.771287	-0.473496
H	-0.198780	2.796124	1.027640

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	1.080284
C2	C3	1.391185
C2	C10	1.389300
C3	C5	1.383481
C3	C4	1.500975
C4	F14	1.334181
C4	F12	1.335039
C4	F13	1.335677
C5	F6	1.334285
C5	C7	1.380568
C7	C8	1.381093
C7	H38	1.081403
C8	C10	1.392018
C8	H9	1.081854
C10	O11	1.353343
O11	C15	1.414721
C15	C23	1.530166
C15	C16	1.524257
C15	H24	1.097634
C16	H19	1.091276
C16	H18	1.093719
C16	C17	1.521040
C17	H20	1.088684
C17	H21	1.089560
C17	H22	1.091044
C23	N26	1.345708
C23	O25	1.214620
N26	C39	1.447782
N26	H40	1.006150
H27	C28	1.082213
C28	C29	1.384726
C28	C36	1.389121
C29	H30	1.083099
C29	C31	1.393438
C31	C39	1.507035
C31	C32	1.388811
C32	H33	1.084091
C32	C34	1.388564
C34	H35	1.082095
C34	C36	1.385240
C36	H37	1.082016
C39	H42	1.089670
C39	H41	1.091657

Total SCF energy

	Value	Units
Total Energy	-1300.90712388	Eh
Nuclear Repulsion	2218.46120483	Eh
Electronic Energy	-3519.36832871	Eh
One Electron Energy	-6192.14609948	Eh
Two Electron Energy	2672.77777077	Eh
Potential Energy	-2596.74279340	Eh
Kinetic Energy	1295.83566952	Eh
Virial Ratio	2.00391366
Dispersion correction	-0.019684644	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.27072	40.38073	-0.88999
y	23.26847	-23.09988	0.16858
z	-17.94345	16.14286	-1.80060
μ [Debye]			5.12326

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.90712388	Eh
Final Single Point Energy	-1300.92680852
Nuclear Repulsion	2218.46120483	Eh
Dispersion correction	-0.019684644	Eh

Report data

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