flumorph_Z_CONF11_water

Title:	flumorph_Z_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399149
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_Z_CONF11_water
F	-6.214543	0.454018	-1.546074
O	3.625019	-3.363820	-0.380737
O	0.399962	-2.203390	3.051369
O	1.282915	2.876321	-2.122657
O	2.764025	3.545191	-0.133844
N	1.509725	-2.195972	1.081252
C	1.587622	-2.037714	-0.359841
C	2.806258	-2.426527	1.697709
C	2.348722	-3.204402	-0.965062
C	3.517956	-3.575396	1.012439
C	0.410829	-2.015320	1.832382
C	-1.117438	-0.461969	0.556930
C	-0.863293	-1.626178	1.171398
C	-0.104291	0.605426	0.429821
C	-2.455708	-0.212734	-0.022584
C	0.074257	1.242469	-0.806582
C	0.688940	0.987696	1.499196
C	1.038912	2.216993	-0.969896
C	-3.166848	-1.238003	-0.647310
C	-3.041918	1.051628	0.053044
C	1.854134	2.584805	0.120874
C	1.666479	1.967746	1.344828
C	-4.434770	-1.022727	-1.162445
C	-4.310788	1.284715	-0.453445
C	-4.986258	0.238364	-1.050985
C	0.462997	2.584426	-3.239133
C	3.617761	3.954995	0.918425
H	2.090583	-1.096351	-0.603308
H	0.593245	-2.008657	-0.798450
H	2.687776	-2.652365	2.753883
H	3.404449	-1.512556	1.616350
H	1.759058	-4.124123	-0.855933
H	2.495765	-3.024991	-2.030601
H	4.529724	-3.665805	1.409207
H	2.989958	-4.515373	1.220344
H	-1.668540	-2.336952	1.324719
H	-0.546333	0.946952	-1.642345
H	0.544365	0.549506	2.477625
H	-2.720292	-2.218497	-0.750032
H	-2.511341	1.867161	0.526991
H	2.263852	2.246932	2.202018
H	-4.977891	-1.820810	-1.651030
H	-4.764975	2.264188	-0.381900
H	0.796631	3.234204	-4.044732
H	-0.590927	2.790027	-3.035285
H	0.565744	1.545317	-3.561601
H	4.234656	3.131642	1.286579
H	3.059012	4.382597	1.754384
H	4.268863	4.721540	0.505029

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	1.341754
O2	C10	1.413211
O2	C9	1.412722
O3	C11	1.233458
O4	C18	1.350225
O4	C26	1.415622
O5	C21	1.347265
O5	C27	1.415653
N6	C8	1.454019
N6	C7	1.451848
N6	C11	1.343281
C7	H28	1.094719
C7	C9	1.518791
C7	H29	1.087202
C8	H30	1.086529
C8	H31	1.095351
C8	C10	1.515259
C9	H33	1.090497
C9	H32	1.097952
C10	H35	1.097981
C10	H34	1.090538
C11	C13	1.487185
C12	C15	1.479500
C12	C13	1.340725
C12	C14	1.477144
C13	H36	1.084956
C14	C17	1.385247
C14	C16	1.402282
C15	C19	1.395414
C15	C20	1.395698
C16	H37	1.082110
C16	C18	1.380916
C17	C22	1.392807
C17	H38	1.081774
C18	C21	1.410550
C19	H39	1.082281
C19	C23	1.385400
C20	C24	1.385962
C20	H40	1.082235
C21	C22	1.383488
C22	H41	1.081468
C23	C25	1.380910
C23	H42	1.081958
C24	H43	1.082022
C24	C25	1.381363
C26	H46	1.092836
C26	H45	1.092969
C26	H44	1.087434
C27	H49	1.087392
C27	H48	1.092644
C27	H47	1.092706

Solvation input


CPCM Dielectric	-0.04922663Eh
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	-1269.07323032	Eh
Nuclear Repulsion	2499.10602094	Eh
Electronic Energy	-3768.17925125	Eh
One Electron Energy	-6698.99352103	Eh
Two Electron Energy	2930.81426978	Eh
Potential Energy	-2532.76500379	Eh
Kinetic Energy	1263.69177348	Eh
Virial Ratio	2.00425852
Dispersion correction	-0.025874494	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.35422	-22.78334	0.57088
y	-1.69054	2.02515	0.33461
z	-0.77947	-0.80969	-1.58916
μ [Debye]			4.37552

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.07323032	Eh
Final Single Point Energy	-1269.09910481
CPCM Dielectric	-0.04922663	Eh
Nuclear Repulsion	2499.10602094	Eh
Dispersion correction	-0.025874494	Eh

Report data

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