flumorph_E_CONF10_water

Title:	flumorph_E_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399172
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H22FNO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
flumorph_E_CONF10_water
F	1.935028	4.720847	-1.256240
O	4.853072	-1.762488	2.142255
O	2.545231	-1.012603	-1.809541
O	-4.328267	1.391691	1.137492
O	-5.609120	-0.717717	0.399534
N	2.996926	-2.203497	0.062061
C	2.671373	-2.561096	1.433567
C	4.427907	-2.242901	-0.191596
C	3.464875	-1.694173	2.397041
C	5.152927	-1.371218	0.816605
C	2.164482	-1.531173	-0.760116
C	-0.058209	-0.437658	-0.458616
C	0.727413	-1.522361	-0.384579
C	-1.515900	-0.544206	-0.256846
C	0.491019	0.918282	-0.688674
C	-2.218050	0.507824	0.348401
C	-2.220160	-1.671558	-0.653706
C	-3.580375	0.426174	0.560424
C	-0.037293	1.737748	-1.685585
C	1.514307	1.416763	0.114576
C	-4.282762	-0.728528	0.160969
C	-3.591521	-1.764858	-0.444263
C	0.453175	3.017018	-1.892980
C	2.011220	2.698122	-0.071482
C	1.468321	3.475257	-1.075023
C	-3.686113	2.599203	1.501748
C	-6.363355	-1.851547	0.011005
H	2.908946	-3.616083	1.592507
H	1.609975	-2.430645	1.631638
H	4.644273	-1.905922	-1.201559
H	4.769888	-3.277975	-0.107607
H	3.111068	-0.655959	2.328624
H	3.302033	-2.037483	3.419619
H	6.231404	-1.464951	0.684426
H	4.880833	-0.319015	0.654149
H	0.293165	-2.472771	-0.094349
H	-1.674989	1.387276	0.667028
H	-1.713395	-2.485361	-1.155325
H	-0.838250	1.373537	-2.316303
H	1.921742	0.806089	0.911279
H	-4.108580	-2.654854	-0.775733
H	0.048001	3.647015	-2.673912
H	2.799042	3.085443	0.561113
H	-3.225601	3.092132	0.641764
H	-2.925237	2.442220	2.270404
H	-4.459108	3.249657	1.904356
H	-7.394557	-1.645304	0.287092
H	-6.034964	-2.756071	0.528754
H	-6.315944	-2.022148	-1.067288

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C25	1.342442
O2	C9	1.413037
O2	C10	1.414338
O3	C11	1.230925
O4	C26	1.415320
O4	C18	1.350768
O5	C21	1.347685
O5	C27	1.416120
N6	C7	1.454266
N6	C8	1.453823
N6	C11	1.349429
C7	H29	1.087573
C7	H28	1.093024
C7	C9	1.519698
C8	H30	1.086460
C8	H31	1.093336
C8	C10	1.517219
C9	H33	1.090892
C9	H32	1.098976
C10	H34	1.090582
C10	H35	1.098890
C11	C13	1.485353
C12	C14	1.475441
C12	C15	1.480929
C12	C13	1.341366
C13	H36	1.084474
C14	C17	1.387228
C14	C16	1.402179
C15	C20	1.393130
C15	C19	1.394442
C16	C18	1.381141
C16	H37	1.081607
C17	H38	1.081992
C17	C22	1.390396
C18	C21	1.409343
C19	C23	1.385678
C19	H39	1.082583
C20	H40	1.083357
C20	C24	1.386875
C21	C22	1.384955
C22	H41	1.081349
C23	C25	1.381868
C23	H42	1.082089
C24	C25	1.380497
C24	H43	1.082062
C26	H44	1.092988
C26	H45	1.092890
C26	H46	1.087522
C27	H48	1.092734
C27	H47	1.087262
C27	H49	1.092734

Solvation input


CPCM Dielectric	-0.05431885Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1269.07368320	Eh
Nuclear Repulsion	2455.21350787	Eh
Electronic Energy	-3724.28719107	Eh
One Electron Energy	-6612.03734169	Eh
Two Electron Energy	2887.75015062	Eh
Potential Energy	-2532.76551553	Eh
Kinetic Energy	1263.69183233	Eh
Virial Ratio	2.00425883
Dispersion correction	-0.024664621	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.84017	2.81098	-1.02919
y	-14.46983	13.14959	-1.32024
z	9.29025	-7.70502	1.58523
μ [Debye]			5.86005

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.0736832	Eh
Final Single Point Energy	-1269.09834782
CPCM Dielectric	-0.05431885	Eh
Nuclear Repulsion	2455.21350787	Eh
Dispersion correction	-0.024664621	Eh

Report data

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