beflubutamid_CONF36_gas

Title:	beflubutamid_CONF36_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358307
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_CONF36_gas
H	1.441835	-1.881899	-1.267344
C	1.307134	-1.869172	-0.194565
C	2.369995	-2.129871	0.653062
C	3.741522	-2.421948	0.116744
C	2.151434	-2.107784	2.024554
F	3.164508	-2.352090	2.858157
C	0.906952	-1.831786	2.540774
C	-0.155925	-1.564866	1.688799
H	-1.117505	-1.338523	2.127890
C	0.042586	-1.582448	0.313477
O	-0.914911	-1.335255	-0.611100
F	3.761211	-2.400909	-1.219082
F	4.176077	-3.623960	0.499333
F	4.633575	-1.522263	0.539547
C	-2.202151	-0.936719	-0.180668
C	-3.100835	-0.943991	-1.414368
C	-4.559913	-0.642152	-1.103727
H	-3.020329	-1.932578	-1.871828
H	-2.718413	-0.228830	-2.147700
H	-5.162488	-0.752040	-2.004238
H	-4.706228	0.370612	-0.732317
H	-4.959515	-1.324188	-0.353209
C	-2.191968	0.444732	0.481501
H	-2.605492	-1.643102	0.555046
O	-2.969132	0.705886	1.377203
N	-1.303844	1.313631	-0.039725
H	-4.416152	4.657263	-2.271550
C	-3.372539	4.620191	-1.988079
C	-2.952107	3.722574	-1.021407
H	-3.669170	3.063334	-0.545847
C	-1.613553	3.669688	-0.640246
C	-0.707903	4.529524	-1.246673
H	0.336420	4.498676	-0.958213
C	-1.126552	5.431936	-2.215811
H	-0.409313	6.097421	-2.678025
C	-2.459371	5.477933	-2.588682
H	-2.789071	6.180775	-3.342282
H	0.762799	-1.818283	3.612411
C	-1.162508	2.681907	0.404040
H	-0.727384	1.012359	-0.808055
H	-0.119031	2.867366	0.670123
H	-1.748688	2.791362	1.315699

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	1.081278
C2	C10	1.392623
C2	C3	1.384236
C3	C5	1.388973
C3	C4	1.501343
C4	F12	1.336137
C4	F13	1.334183
C4	F14	1.335647
C5	F6	1.334503
C5	C7	1.375279
C7	H38	1.081373
C7	C8	1.388098
C8	C10	1.389686
C8	H9	1.081050
C10	O11	1.353790
O11	C15	1.414599
C15	C23	1.531985
C15	H24	1.096784
C15	C16	1.526336
C16	H19	1.093379
C16	H18	1.092271
C16	C17	1.522010
C17	H21	1.088597
C17	H20	1.089079
C17	H22	1.090015
C23	O25	1.214276
C23	N26	1.347378
N26	C39	1.445366
N26	H40	1.006679
H27	C28	1.082062
C28	C29	1.384534
C28	C36	1.389360
C29	C31	1.392770
C29	H30	1.083944
C31	C39	1.506548
C31	C32	1.388263
C32	C34	1.388828
C32	H33	1.083869
C34	H35	1.082102
C34	C36	1.384758
C36	H37	1.081944
C39	H42	1.089362
C39	H41	1.092721

Total SCF energy

	Value	Units
Total Energy	-1300.90649665	Eh
Nuclear Repulsion	2194.59561288	Eh
Electronic Energy	-3495.50210953	Eh
One Electron Energy	-6144.25031621	Eh
Two Electron Energy	2648.74820668	Eh
Potential Energy	-2596.73407448	Eh
Kinetic Energy	1295.82757783	Eh
Virial Ratio	2.00391944
Dispersion correction	-0.019866008	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.11847	47.22196	-0.89651
y	27.96947	-27.35537	0.61410
z	-12.48346	11.66123	-0.82223
μ [Debye]			3.46366

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.90649665	Eh
Final Single Point Energy	-1300.92636266
Nuclear Repulsion	2194.59561288	Eh
Dispersion correction	-0.019866008	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License