fluridone_CONF4_octanol

Title:	fluridone_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358144
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H14F3NO
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
fluridone_CONF4_octanol
H	-4.568990	-2.193702	-0.937957
C	-3.625220	-1.677450	-0.816466
C	-3.517327	-0.557147	0.000326
C	-4.748202	-0.055931	0.689690
C	-2.297177	0.088714	0.145080
C	-1.167338	-0.364506	-0.537710
C	-1.286119	-1.489942	-1.352577
H	-0.432024	-1.855538	-1.905588
C	-2.504481	-2.136705	-1.487799
F	-5.382170	-1.030978	1.355879
F	-5.636226	0.438397	-0.187322
F	-4.495834	0.915459	1.569768
H	-2.583721	-3.005199	-2.128462
H	-2.203780	0.948230	0.796707
C	0.112886	0.359816	-0.413476
C	1.345786	-0.362547	-0.139134
C	2.528222	0.475877	-0.033126
C	2.428820	1.824662	-0.185132
C	0.127363	1.713890	-0.545527
O	1.382577	-1.590197	-0.008297
N	1.256274	2.446710	-0.434345
H	-0.772105	2.275247	-0.762963
C	1.183434	3.895084	-0.574286
H	2.179916	4.317915	-0.488315
H	0.555849	4.320177	0.206773
H	0.774728	4.160136	-1.547371
H	3.292994	2.469999	-0.100679
H	7.010593	-0.091808	-1.050319
C	6.190231	-0.350129	-0.393090
C	6.391297	-1.224158	0.665106
H	7.370374	-1.650513	0.842830
C	5.325665	-1.549389	1.494422
H	5.473506	-2.225651	2.326862
C	4.068804	-1.009973	1.267147
H	3.257460	-1.262217	1.936846
C	3.854459	-0.128504	0.205492
C	4.931504	0.189341	-0.621756
H	4.783945	0.856484	-1.462628

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	1.082579
C2	C3	1.390636
C2	C9	1.384796
C3	C4	1.497162
C3	C5	1.388112
C4	F11	1.342422
C4	F12	1.334850
C4	F10	1.340313
C5	H14	1.082640
C5	C6	1.395760
C6	C7	1.394533
C6	C15	1.476161
C7	H8	1.081184
C7	C9	1.385999
C9	H13	1.082132
C15	C19	1.360575
C15	C16	1.455031
C16	O20	1.235150
C16	C17	1.453392
C17	C36	1.476861
C17	C18	1.360958
C18	N21	1.350524
C18	H27	1.081845
C19	H22	1.082332
C19	N21	1.350491
N21	C23	1.456941
C23	H24	1.085888
C23	H26	1.088204
C23	H25	1.088403
H28	C29	1.082439
C29	C30	1.387131
C29	C37	1.388420
C30	H31	1.082569
C30	C32	1.388925
C32	H33	1.082656
C32	C34	1.386479
C34	C36	1.396439
C34	H35	1.081852
C36	C37	1.394773
C37	H38	1.083476

Solvation input


CPCM Dielectric	-0.04142199Eh
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	-1162.12014060	Eh
Nuclear Repulsion	1921.84746035	Eh
Electronic Energy	-3083.96760094	Eh
One Electron Energy	-5407.33456667	Eh
Two Electron Energy	2323.36696573	Eh
Potential Energy	-2319.56886752	Eh
Kinetic Energy	1157.44872693	Eh
Virial Ratio	2.00403596
Dispersion correction	-0.016225283	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.99678	-35.93071	1.06606
y	6.51458	-2.78137	3.73321
z	-6.86078	5.80350	-1.05728
μ [Debye]			10.22776

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1162.1201406	Eh
Final Single Point Energy	-1162.13636588
CPCM Dielectric	-0.04142199	Eh
Nuclear Repulsion	1921.84746035	Eh
Dispersion correction	-0.016225283	Eh

Report data

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