fluridone_CONF7_water

Title:	fluridone_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358138
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_CONF7_water
H	-5.204100	0.293211	0.891461
C	-4.152221	0.473583	0.710091
C	-3.376945	-0.444521	0.005760
C	-4.041547	-1.684706	-0.502126
C	-2.029526	-0.210555	-0.213278
C	-1.434097	0.961440	0.257077
C	-2.216083	1.873779	0.959599
H	-1.766529	2.779853	1.345379
C	-3.564863	1.632667	1.181784
F	-3.236152	-2.448622	-1.244769
F	-5.110187	-1.395258	-1.259595
F	-4.486788	-2.452885	0.503138
H	-4.157038	2.351866	1.730617
H	-1.436041	-0.916067	-0.776593
C	-0.012161	1.246054	-0.012901
C	1.006799	0.259110	0.281382
C	2.361918	0.678133	-0.024560
C	2.598626	1.924209	-0.518245
C	0.332273	2.467755	-0.508788
O	0.743626	-0.845584	0.784293
N	1.611104	2.816414	-0.753625
H	-0.413691	3.215429	-0.741181
C	1.935897	4.100713	-1.365273
H	2.180028	3.972187	-2.418093
H	2.783495	4.547724	-0.852274
H	1.085334	4.769660	-1.278368
H	3.598389	2.259721	-0.760527
H	6.556363	-0.219738	1.721857
C	5.707386	-0.591167	1.162587
C	5.709836	-1.888352	0.670148
H	6.561262	-2.534649	0.838948
C	4.611295	-2.352141	-0.043235
H	4.607554	-3.360173	-0.437885
C	3.517223	-1.528546	-0.259443
H	2.680637	-1.899971	-0.835984
C	3.504333	-0.221121	0.230925
C	4.611809	0.233736	0.946735
H	4.613626	1.240039	1.348050

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	1.082533
C2	C9	1.382375
C2	C3	1.392857
C3	C5	1.385011
C3	C4	1.495895
C4	F10	1.335570
C4	F11	1.341466
C4	F12	1.341229
C5	H14	1.080414
C5	C6	1.396188
C6	C15	1.475058
C6	C7	1.391906
C7	H8	1.082541
C7	C9	1.388059
C9	H13	1.081266
C15	C19	1.362752
C15	C16	1.448772
C16	O20	1.241986
C16	C17	1.451044
C17	C18	1.361051
C17	C36	1.476158
C18	N21	1.351530
C18	H27	1.082033
C19	H22	1.081427
C19	N21	1.347931
N21	C23	1.459119
C23	H26	1.085587
C23	H25	1.086926
C23	H24	1.088370
H28	C29	1.082361
C29	C37	1.388289
C29	C30	1.387513
C30	H31	1.082183
C30	C32	1.389535
C32	H33	1.082539
C32	C34	1.386380
C34	C36	1.396419
C34	H35	1.081773
C36	C37	1.394913
C37	H38	1.083376

Solvation input


CPCM Dielectric	-0.05546732Eh
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	-1162.11152660	Eh
Nuclear Repulsion	1933.56804228	Eh
Electronic Energy	-3095.67956888	Eh
One Electron Energy	-5431.49326439	Eh
Two Electron Energy	2335.81369551	Eh
Potential Energy	-2319.57237217	Eh
Kinetic Energy	1157.46084557	Eh
Virial Ratio	2.00401800
Dispersion correction	-0.016289819	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.46246	-30.77651	1.68596
y	21.12206	-15.91614	5.20591
z	1.67370	-3.02967	-1.35597
μ [Debye]			14.32966

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1162.1115266	Eh
Final Single Point Energy	-1162.12781642
CPCM Dielectric	-0.05546732	Eh
Nuclear Repulsion	1933.56804228	Eh
Dispersion correction	-0.016289819	Eh

Report data

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