beflubutamid_CONF56_octanol

Title:	beflubutamid_CONF56_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358250
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_octanol
H	0.260890	-1.232033	1.353447
C	0.685973	-1.693048	0.473663
C	1.972396	-2.221552	0.547958
C	2.781422	-2.112844	1.806225
C	2.521040	-2.824179	-0.569758
F	3.755784	-3.340084	-0.504875
C	1.825750	-2.900266	-1.759337
C	0.554970	-2.365269	-1.833096
H	0.002314	-2.415763	-2.762542
C	-0.023495	-1.760807	-0.719334
O	-1.265568	-1.259768	-0.904921
F	2.109877	-1.513031	2.791501
F	3.898508	-1.400617	1.610016
F	3.161129	-3.311387	2.264657
C	-1.979487	-0.706435	0.184247
C	-3.430047	-0.541222	-0.256905
C	-4.101413	-1.853021	-0.629655
H	-3.478398	0.162532	-1.092854
H	-3.969723	-0.077413	0.571190
H	-3.654030	-2.310855	-1.511921
H	-5.155749	-1.684361	-0.851524
H	-4.049431	-2.574484	0.187868
C	-1.434964	0.651109	0.629636
H	-1.943838	-1.378455	1.050063
O	-1.641895	1.035693	1.773387
N	-0.797110	1.363062	-0.304757
H	-4.335476	5.004842	-0.320865
C	-3.331194	4.892224	-0.709206
C	-2.494681	3.922475	-0.179544
H	-2.854586	3.291217	0.624090
C	-1.196807	3.764193	-0.664648
C	-0.755937	4.599243	-1.684912
H	0.250257	4.487502	-2.072047
C	-1.591495	5.575109	-2.215096
H	-1.232419	6.216751	-3.009669
C	-2.882197	5.721823	-1.730283
H	-3.536033	6.479596	-2.142212
H	2.274740	-3.373773	-2.622454
C	-0.289523	2.702647	-0.095605
H	-0.735572	0.991360	-1.241347
H	0.696864	2.770816	-0.556170
H	-0.150147	2.852739	0.974764

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	1.080394
C2	C3	1.392738
C2	C10	1.389668
C3	C5	1.383278
C3	C4	1.499859
C4	F14	1.338224
C4	F12	1.334735
C4	F13	1.339271
C5	F6	1.339761
C5	C7	1.379969
C7	C8	1.380777
C7	H38	1.082022
C8	C10	1.393005
C8	H9	1.082519
C10	O11	1.352120
O11	C15	1.414972
C15	C23	1.528987
C15	C16	1.525134
C15	H24	1.096594
C16	H19	1.091838
C16	H18	1.093809
C16	C17	1.520030
C17	H20	1.090026
C17	H21	1.090549
C17	H22	1.091584
C23	N26	1.336722
C23	O25	1.224292
N26	C39	1.447714
N26	H40	1.009530
H27	C28	1.082624
C28	C36	1.390119
C28	C29	1.385896
C29	C31	1.394581
C29	H30	1.083442
C31	C39	1.507930
C31	C32	1.390185
C32	H33	1.083875
C32	C34	1.389808
C34	C36	1.386535
C34	H35	1.082583
C36	H37	1.082316
C39	H42	1.089790
C39	H41	1.090746

Solvation input


CPCM Dielectric	-0.02910212Eh
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	-1300.93076008	Eh
Nuclear Repulsion	2215.36122755	Eh
Electronic Energy	-3516.29198763	Eh
One Electron Energy	-6186.14128169	Eh
Two Electron Energy	2669.84929406	Eh
Potential Energy	-2596.70354944	Eh
Kinetic Energy	1295.77278936	Eh
Virial Ratio	2.00398061
Dispersion correction	-0.019720881	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.60416	40.50906	-1.09510
y	24.82344	-24.55458	0.26886
z	-18.29599	15.68791	-2.60808
μ [Debye]			7.22229

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.93076008	Eh
Final Single Point Energy	-1300.95048097
CPCM Dielectric	-0.02910212	Eh
Nuclear Repulsion	2215.36122755	Eh
Dispersion correction	-0.019720881	Eh

Report data

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