beflubutamid_CONF5_octanol

Title:	beflubutamid_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358255
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_CONF5_octanol
H	0.318435	-2.337178	-1.316441
C	0.476668	-1.716994	-0.444337
C	1.757279	-1.399624	-0.022591
C	2.959472	-1.906293	-0.757687
C	1.912912	-0.591453	1.095084
F	3.144517	-0.255914	1.502034
C	0.826643	-0.121172	1.792860
C	-0.455087	-0.447205	1.374063
H	-1.285590	-0.066884	1.951571
C	-0.634341	-1.239325	0.245043
O	-1.834322	-1.600219	-0.266686
F	2.624814	-2.668685	-1.800895
F	3.750988	-2.647746	0.026538
F	3.708788	-0.902873	-1.231992
C	-3.020952	-1.058328	0.287627
C	-4.197577	-1.741290	-0.395952
C	-4.233216	-3.244185	-0.166422
H	-4.177068	-1.521709	-1.466697
H	-5.109224	-1.286485	-0.002156
H	-4.259328	-3.485976	0.897567
H	-3.371558	-3.748139	-0.603778
H	-5.125680	-3.673715	-0.622493
C	-3.079426	0.460627	0.105708
H	-3.068334	-1.257969	1.364520
O	-3.577101	1.170019	0.968260
N	-2.584602	0.921606	-1.051146
H	2.384057	2.157500	-1.328940
C	1.495100	2.478473	-0.800620
C	0.244003	2.251106	-1.353119
H	0.163365	1.756024	-2.314749
C	-0.912716	2.652853	-0.686733
C	-0.792253	3.288744	0.544416
H	-1.681390	3.604837	1.076686
C	0.461005	3.522947	1.098014
H	0.542075	4.021305	2.055906
C	1.606372	3.116441	0.429146
H	2.582518	3.294113	0.861968
H	0.971776	0.503811	2.663761
C	-2.265768	2.320977	-1.266486
H	-2.146578	0.262325	-1.677351
H	-3.044244	2.942562	-0.827568
H	-2.278521	2.501515	-2.341103

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	1.081772
C2	C10	1.392032
C2	C3	1.385120
C3	C5	1.388006
C3	C4	1.497447
C4	F12	1.334736
C4	F14	1.339138
C4	F13	1.338379
C5	C7	1.374058
C5	F6	1.339793
C7	H38	1.081728
C7	C8	1.387271
C8	C10	1.390781
C8	H9	1.080692
C10	O11	1.353538
O11	C15	1.417392
C15	H24	1.096266
C15	C16	1.522552
C15	C23	1.530927
C16	C17	1.520739
C16	H18	1.093221
C16	H19	1.092256
C17	H20	1.091429
C17	H22	1.090408
C17	H21	1.089819
C23	O25	1.222666
C23	N26	1.340024
N26	C39	1.451298
N26	H40	1.009282
H27	C28	1.082770
C28	C36	1.389859
C28	C29	1.386432
C29	H30	1.084593
C29	C31	1.394084
C31	C32	1.390898
C31	C39	1.508975
C32	H33	1.083416
C32	C34	1.389956
C34	C36	1.387262
C34	H35	1.082816
C36	H37	1.082480
C39	H42	1.089751
C39	H41	1.088596

Solvation input


CPCM Dielectric	-0.02860645Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
H	1.2000
C	1.8500
F	1.7300
O	1.6280
N	1.8900

Total SCF energy

	Value	Units
Total Energy	-1300.92951133	Eh
Nuclear Repulsion	2357.31328433	Eh
Electronic Energy	-3658.24279566	Eh
One Electron Energy	-6470.37417979	Eh
Two Electron Energy	2812.13138413	Eh
Potential Energy	-2596.72200560	Eh
Kinetic Energy	1295.79249427	Eh
Virial Ratio	2.00396438
Dispersion correction	-0.024892403	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.35693	38.23069	-1.12624
y	10.60219	-10.75489	-0.15270
z	0.58757	-1.47254	-0.88497
μ [Debye]			3.66134

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.92951133	Eh
Final Single Point Energy	-1300.95440373
CPCM Dielectric	-0.02860645	Eh
Nuclear Repulsion	2357.31328433	Eh
Dispersion correction	-0.024892403	Eh

Report data

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