beflubutamid_CONF11_gas

Title:	beflubutamid_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358323
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_CONF11_gas
H	-0.351325	-0.874063	1.037325
C	0.180492	-1.116767	0.129431
C	1.567836	-1.008342	0.128433
C	2.296707	-0.655789	1.393430
C	2.266427	-1.303841	-1.027775
F	3.599683	-1.232112	-1.044318
C	1.608496	-1.688959	-2.179567
C	0.233005	-1.804358	-2.172123
H	-0.291000	-2.121098	-3.064213
C	-0.490585	-1.526571	-1.015922
O	-1.833085	-1.693335	-1.105063
F	1.459933	-0.225411	2.340402
F	3.211044	0.298140	1.213050
F	2.935059	-1.722894	1.886882
C	-2.638213	-1.415525	0.026493
C	-4.037387	-1.939636	-0.273668
C	-4.992713	-1.778258	0.900652
H	-3.946336	-2.996969	-0.532582
H	-4.437260	-1.434119	-1.156423
H	-4.600079	-2.249339	1.802147
H	-5.949381	-2.246789	0.673641
H	-5.185677	-0.733229	1.137569
C	-2.646431	0.082152	0.347724
H	-2.251997	-1.931131	0.914113
O	-2.665396	0.479325	1.493277
N	-2.667544	0.890258	-0.735292
H	1.918815	2.391830	-2.519827
C	1.325257	2.476131	-1.618991
C	-0.055007	2.379506	-1.688279
H	-0.530683	2.224417	-2.650774
C	-0.834012	2.485430	-0.540208
C	-0.205555	2.687079	0.682767
H	-0.800264	2.750695	1.585075
C	1.175976	2.790357	0.754062
H	1.653888	2.949175	1.711515
C	1.944056	2.683935	-0.395173
H	3.021227	2.762017	-0.338536
H	2.177615	-1.910667	-3.072081
C	-2.326750	2.296393	-0.624256
H	-2.505976	0.459361	-1.631081
H	-2.825038	2.706464	0.252436
H	-2.735155	2.810207	-1.495892

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	1.079818
C2	C3	1.391575
C2	C10	1.389287
C3	C5	1.382811
C3	C4	1.501920
C4	F12	1.334980
C4	F14	1.337797
C4	F13	1.333615
C5	C7	1.381236
C5	F6	1.335287
C7	H38	1.081495
C7	C8	1.380343
C8	H9	1.082003
C8	C10	1.391959
C10	O11	1.355752
O11	C15	1.416273
C15	H24	1.096760
C15	C16	1.523967
C15	C23	1.531761
C16	H18	1.092373
C16	H19	1.093024
C16	C17	1.522405
C17	H22	1.088784
C17	H20	1.090308
C17	H21	1.089160
C23	O25	1.212600
C23	N26	1.351445
N26	H40	1.007082
N26	C39	1.451098
H27	C28	1.082092
C28	C29	1.385376
C28	C36	1.387020
C29	C31	1.391451
C29	H30	1.084766
C31	C39	1.507006
C31	C32	1.389708
C32	C34	1.387219
C32	H33	1.082537
C34	H35	1.081822
C34	C36	1.386367
C36	H37	1.081481
C39	H42	1.091123
C39	H41	1.088595

Total SCF energy

	Value	Units
Total Energy	-1300.90383596	Eh
Nuclear Repulsion	2410.63045567	Eh
Electronic Energy	-3711.53429163	Eh
One Electron Energy	-6577.07670526	Eh
Two Electron Energy	2865.54241362	Eh
Potential Energy	-2596.75481327	Eh
Kinetic Energy	1295.85097731	Eh
Virial Ratio	2.00389926
Dispersion correction	-0.025754231	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.67308	35.68916	-0.98392
y	5.58753	-5.81190	-0.22436
z	-10.47633	8.85789	-1.61844
μ [Debye]			4.84798

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.90383596	Eh
Final Single Point Energy	-1300.92959019
Nuclear Repulsion	2410.63045567	Eh
Dispersion correction	-0.025754231	Eh

Report data

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