fluridone_CONF10_octanol

Title:	fluridone_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358147
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_CONF10_octanol
H	-5.228996	0.193656	0.924786
C	-4.178675	0.388580	0.757956
C	-3.390156	-0.477475	0.011967
C	-3.968660	-1.712862	-0.604157
C	-2.041678	-0.210484	-0.191815
C	-1.458543	0.932444	0.350269
C	-2.255886	1.788755	1.110985
H	-1.816886	2.667872	1.566417
C	-3.601236	1.523780	1.304797
F	-3.947773	-1.659157	-1.944561
F	-5.238845	-1.921149	-0.246401
F	-3.280452	-2.810665	-0.260461
H	-4.204015	2.201029	1.894950
H	-1.442112	-0.879515	-0.794398
C	-0.038534	1.251610	0.110901
C	0.988840	0.237317	0.289328
C	2.342762	0.694174	0.024998
C	2.573505	1.989930	-0.323369
C	0.304039	2.519135	-0.246111
O	0.731212	-0.911793	0.662851
N	1.582801	2.898252	-0.456440
H	-0.441157	3.290472	-0.392352
C	1.873936	4.289046	-0.776569
H	1.710272	4.922759	0.093771
H	1.236771	4.626897	-1.590940
H	2.910262	4.380665	-1.087412
H	3.572863	2.351473	-0.525987
H	6.580313	-0.363957	1.566556
C	5.715376	-0.682873	0.998983
C	5.700451	-1.929638	0.391203
H	6.554587	-2.589191	0.476715
C	4.579602	-2.326057	-0.327419
H	4.560309	-3.295647	-0.808610
C	3.481930	-1.486394	-0.437069
H	2.626912	-1.807178	-1.016402
C	3.487108	-0.227241	0.166870
C	4.615954	0.157457	0.891063
H	4.631661	1.120790	1.386558

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	1.081204
C2	C9	1.386056
C2	C3	1.388637
C3	C5	1.389678
C3	C4	1.496816
C4	F11	1.335943
C4	F12	1.340496
C4	F10	1.341642
C5	H14	1.081752
C5	C6	1.392906
C6	C15	1.474988
C6	C7	1.395605
C7	H8	1.083045
C7	C9	1.384825
C9	H13	1.081799
C15	C16	1.454690
C15	C19	1.360674
C16	O20	1.235454
C16	C17	1.453167
C17	C18	1.361464
C17	C36	1.476029
C18	N21	1.350648
C18	H27	1.081889
C19	H22	1.082434
C19	N21	1.350259
N21	C23	1.456554
C23	H25	1.087806
C23	H26	1.085813
C23	H24	1.088976
H28	C29	1.082572
C29	C37	1.387995
C29	C30	1.387099
C30	H31	1.082530
C30	C32	1.389197
C32	H33	1.082600
C32	C34	1.386341
C34	C36	1.396508
C34	H35	1.081473
C36	C37	1.395257
C37	H38	1.083408

Solvation input


CPCM Dielectric	-0.04340295Eh
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	-1162.12014592	Eh
Nuclear Repulsion	1936.09012390	Eh
Electronic Energy	-3098.21026981	Eh
One Electron Energy	-5436.35384981	Eh
Two Electron Energy	2338.14358000	Eh
Potential Energy	-2319.58038319	Eh
Kinetic Energy	1157.46023727	Eh
Virial Ratio	2.00402598
Dispersion correction	-0.016258126	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.65373	-30.18237	1.47136
y	21.63324	-16.61092	5.02232
z	3.82286	-4.44820	-0.62535
μ [Debye]			13.39689

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1162.12014592	Eh
Final Single Point Energy	-1162.13640404
CPCM Dielectric	-0.04340295	Eh
Nuclear Repulsion	1936.0901239	Eh
Dispersion correction	-0.016258126	Eh

Report data

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