fluridone_CONF2_octanol

Title:	fluridone_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358145
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_CONF2_octanol
H	-4.611179	-2.321856	0.333052
C	-3.669712	-1.790232	0.346524
C	-3.557230	-0.505604	-0.163600
C	-4.739424	0.183182	-0.768922
C	-2.329937	0.149510	-0.153762
C	-1.203048	-0.455856	0.395777
C	-1.330187	-1.747088	0.915756
H	-0.479377	-2.236977	1.367536
C	-2.547829	-2.403005	0.885447
F	-4.850892	1.452073	-0.350972
F	-5.892513	-0.423680	-0.472631
F	-4.659038	0.230218	-2.107360
H	-2.628997	-3.402291	1.292043
H	-2.239561	1.139812	-0.584463
C	0.080646	0.269029	0.455797
C	1.322169	-0.393556	0.090836
C	2.514630	0.428823	0.229866
C	2.405976	1.730143	0.608863
C	0.088966	1.579738	0.827321
O	1.362869	-1.555403	-0.325925
N	1.218276	2.314233	0.888073
H	-0.820014	2.095568	1.107077
C	1.185456	3.706591	1.313780
H	0.163043	4.071568	1.281181
H	1.789120	4.312037	0.641329
H	1.566115	3.810085	2.328698
H	3.274977	2.365518	0.720486
H	5.828936	-2.790071	0.639293
C	5.525220	-1.846436	0.204004
C	6.402762	-1.141312	-0.609789
H	7.390087	-1.534497	-0.815913
C	6.003715	0.069430	-1.156425
H	6.676883	0.625558	-1.796371
C	4.734594	0.567782	-0.895818
H	4.427574	1.504738	-1.345016
C	3.846228	-0.129358	-0.076734
C	4.258242	-1.348828	0.465807
H	3.596166	-1.904391	1.116249

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	1.081280
C2	C3	1.386776
C2	C9	1.387282
C3	C5	1.391229
C3	C4	1.496136
C4	F12	1.341675
C4	F10	1.340594
C4	F11	1.336295
C5	H14	1.083683
C5	C6	1.392243
C6	C7	1.397792
C6	C15	1.475443
C7	H8	1.080728
C7	C9	1.383401
C9	H13	1.081888
C15	C19	1.362372
C15	C16	1.453821
C16	O20	1.235004
C16	C17	1.455198
C17	C18	1.359735
C17	C36	1.476050
C18	N21	1.352683
C18	H27	1.082277
C19	N21	1.348523
C19	H22	1.081937
N21	C23	1.456353
C23	H24	1.086094
C23	H25	1.087734
C23	H26	1.088885
H28	C29	1.082667
C29	C37	1.386141
C29	C30	1.389078
C30	C32	1.387064
C30	H31	1.082540
C32	C34	1.388142
C32	H33	1.082573
C34	H35	1.083479
C34	C36	1.395026
C36	C37	1.396858
C37	H38	1.081698

Solvation input


CPCM Dielectric	-0.04150235Eh
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	-1162.12019672	Eh
Nuclear Repulsion	1923.45542829	Eh
Electronic Energy	-3085.57562501	Eh
One Electron Energy	-5410.52307273	Eh
Two Electron Energy	2324.94744773	Eh
Potential Energy	-2319.57656894	Eh
Kinetic Energy	1157.45637222	Eh
Virial Ratio	2.00402937
Dispersion correction	-0.016215137	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.79966	-35.75519	1.04448
y	4.19554	-0.84832	3.34722
z	8.83642	-6.97171	1.86471
μ [Debye]			10.09448

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1162.12019672	Eh
Final Single Point Energy	-1162.13641186
CPCM Dielectric	-0.04150235	Eh
Nuclear Repulsion	1923.45542829	Eh
Dispersion correction	-0.016215137	Eh

Report data

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