fluridone_CONF9_water

Title:	fluridone_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358136
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_CONF9_water
H	-5.221774	0.152740	0.954387
C	-4.173514	0.357515	0.787799
C	-3.384073	-0.485109	0.016454
C	-3.956932	-1.707247	-0.629462
C	-2.037559	-0.206678	-0.185528
C	-1.457142	0.924486	0.383702
C	-2.256686	1.761372	1.163577
H	-1.821003	2.634620	1.632884
C	-3.599852	1.484170	1.356732
F	-3.893962	-1.640156	-1.967863
F	-5.239249	-1.907686	-0.313930
F	-3.289802	-2.815984	-0.276644
H	-4.204151	2.145455	1.962678
H	-1.438985	-0.856026	-0.810776
C	-0.037733	1.251232	0.150171
C	0.989988	0.243408	0.318606
C	2.340219	0.700461	0.046955
C	2.569108	2.001247	-0.280057
C	0.300975	2.528580	-0.184056
O	0.738204	-0.914678	0.688681
N	1.577287	2.913465	-0.382956
H	-0.448264	3.297421	-0.316158
C	1.898617	4.280773	-0.776132
H	1.040331	4.920316	-0.596216
H	2.160793	4.325816	-1.831145
H	2.733377	4.645379	-0.183051
H	3.565478	2.369603	-0.486263
H	6.568293	-0.408221	1.577959
C	5.706548	-0.707434	0.995559
C	5.694181	-1.933685	0.346421
H	6.547417	-2.595778	0.414954
C	4.578796	-2.304998	-0.394443
H	4.563012	-3.256896	-0.909260
C	3.482697	-1.460670	-0.482671
H	2.632022	-1.758186	-1.081210
C	3.484809	-0.223680	0.165332
C	4.608800	0.137965	0.908366
H	4.621556	1.086277	1.431822

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	1.080987
C2	C9	1.386407
C2	C3	1.388598
C3	C5	1.389756
C3	C4	1.496328
C4	F12	1.341209
C4	F10	1.341560
C4	F11	1.335692
C5	H14	1.082071
C5	C6	1.392996
C6	C15	1.475134
C6	C7	1.395655
C7	H8	1.082881
C7	C9	1.385007
C9	H13	1.081502
C15	C16	1.449238
C15	C19	1.363103
C16	O20	1.241577
C16	C17	1.451143
C17	C18	1.360651
C17	C36	1.475851
C18	H27	1.082109
C18	N21	1.351458
C19	H22	1.081631
C19	N21	1.347839
N21	C23	1.458551
C23	H24	1.085375
C23	H25	1.088034
C23	H26	1.086971
H28	C29	1.082277
C29	C37	1.388291
C29	C30	1.387525
C30	H31	1.082162
C30	C32	1.389545
C32	H33	1.082310
C32	C34	1.386401
C34	C36	1.396444
C34	H35	1.081856
C36	C37	1.395078
C37	H38	1.083266

Solvation input


CPCM Dielectric	-0.05584191Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
C	1.8500
F	1.7300
O	1.5200
N	1.8900

Total SCF energy

	Value	Units
Total Energy	-1162.11172999	Eh
Nuclear Repulsion	1936.37920958	Eh
Electronic Energy	-3098.49093958	Eh
One Electron Energy	-5437.17828512	Eh
Two Electron Energy	2338.68734554	Eh
Potential Energy	-2319.56929142	Eh
Kinetic Energy	1157.45756143	Eh
Virial Ratio	2.00402103
Dispersion correction	-0.016286560	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.62042	-30.06357	1.55685
y	21.50935	-16.10876	5.40059
z	3.92470	-4.59686	-0.67216
μ [Debye]			14.38800

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1162.11172999	Eh
Final Single Point Energy	-1162.12801655
CPCM Dielectric	-0.05584191	Eh
Nuclear Repulsion	1936.37920958	Eh
Dispersion correction	-0.016286560	Eh

Report data

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