flumorph_Z_CONF5_water

Title:	flumorph_Z_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399143
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_CONF5_water
F	-6.608172	0.543118	-0.344620
O	3.215939	-3.196410	-1.768218
O	0.939262	-2.255619	2.404275
O	2.748742	2.348066	1.500301
O	2.572747	3.588311	-0.748860
N	1.522980	-2.126055	0.223673
C	1.228041	-1.926227	-1.184001
C	2.938583	-2.334705	0.481625
C	1.829575	-3.056171	-2.000428
C	3.476799	-3.443253	-0.401341
C	0.643487	-2.011419	1.231945
C	-1.163804	-0.439493	0.446195
C	-0.760077	-1.625170	0.925345
C	-0.216025	0.646957	0.124418
C	-2.601338	-0.178777	0.218525
C	0.808854	0.985767	1.015682
C	-0.311851	1.332965	-1.076377
C	1.731217	1.965280	0.699101
C	-3.446861	-1.179051	-0.262653
C	-3.146394	1.077427	0.490092
C	1.633874	2.646171	-0.530552
C	0.609885	2.321321	-1.405505
C	-4.799576	-0.946025	-0.452813
C	-4.497150	1.327312	0.310040
C	-5.300915	0.306709	-0.158960
C	3.000899	1.579269	2.662407
C	2.523138	4.308566	-1.967197
H	1.636630	-0.966147	-1.514894
H	0.154185	-1.910579	-1.352495
H	3.100332	-2.591759	1.524935
H	3.475431	-1.400744	0.282097
H	1.304658	-3.994047	-1.774941
H	1.694100	-2.845093	-3.061923
H	4.558668	-3.511750	-0.281431
H	3.042214	-4.403799	-0.094376
H	-1.497433	-2.357961	1.235774
H	0.858020	0.492250	1.976723
H	-1.094434	1.090966	-1.783482
H	-3.044089	-2.151899	-0.513184
H	-2.514413	1.873289	0.861955
H	0.514467	2.827087	-2.356696
H	-5.447796	-1.723399	-0.835243
H	-4.915325	2.300125	0.532696
H	3.165101	0.524363	2.422922
H	2.188226	1.655351	3.389391
H	3.905989	1.983749	3.109315
H	3.353845	5.009826	-1.943681
H	1.592058	4.871011	-2.070796
H	2.641574	3.653160	-2.833337

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	1.341372
O2	C9	1.412655
O2	C10	1.413270
O3	C11	1.233480
O4	C26	1.416023
O4	C18	1.350483
O5	C21	1.347876
O5	C27	1.416183
N6	C7	1.452056
N6	C8	1.453962
N6	C11	1.342856
C7	C9	1.518279
C7	H28	1.094618
C7	H29	1.087107
C8	H31	1.095582
C8	H30	1.086616
C8	C10	1.515976
C9	H33	1.090724
C9	H32	1.098177
C10	H34	1.090647
C10	H35	1.098062
C11	C13	1.487677
C12	C15	1.478618
C12	C13	1.341048
C12	C14	1.477227
C13	H36	1.084916
C14	C16	1.399829
C14	C17	1.386253
C15	C19	1.395346
C15	C20	1.396024
C16	H37	1.081469
C16	C18	1.382180
C17	C22	1.390960
C17	H38	1.082126
C18	C21	1.408948
C19	H39	1.082324
C19	C23	1.385749
C20	H40	1.082164
C20	C24	1.385425
C21	C22	1.385505
C22	H41	1.081512
C23	C25	1.380954
C23	H42	1.082013
C24	H43	1.082040
C24	C25	1.381170
C26	H44	1.094140
C26	H46	1.087437
C26	H45	1.093038
C27	H48	1.092697
C27	H47	1.087379
C27	H49	1.092604

Solvation input


CPCM Dielectric	-0.04774116Eh
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	-1269.07271766	Eh
Nuclear Repulsion	2508.63162259	Eh
Electronic Energy	-3777.70434025	Eh
One Electron Energy	-6718.17883777	Eh
Two Electron Energy	2940.47449751	Eh
Potential Energy	-2532.76646179	Eh
Kinetic Energy	1263.69374413	Eh
Virial Ratio	2.00425655
Dispersion correction	-0.026578342	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.98432	-23.91108	0.07325
y	-2.14626	2.50034	0.35408
z	-4.61938	2.63179	-1.98759
μ [Debye]			5.13496

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.07271766	Eh
Final Single Point Energy	-1269.099296
CPCM Dielectric	-0.04774116	Eh
Nuclear Repulsion	2508.63162259	Eh
Dispersion correction	-0.026578342	Eh

Report data

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