flumorph_Z_CONF17_water

Title:	flumorph_Z_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399147
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_CONF17_water
F	-6.523099	0.444536	0.735168
O	3.222332	-3.730208	1.669910
O	1.214538	-1.446847	-1.950790
O	3.142192	2.032598	0.561076
O	2.301380	4.157328	-0.617070
N	1.320095	-2.958048	-0.269760
C	0.899206	-3.423976	1.040529
C	2.617186	-3.479371	-0.665357
C	1.991938	-3.156623	2.059903
C	3.644698	-3.220950	0.420852
C	0.718653	-1.961645	-0.949043
C	-1.089052	-0.319671	-0.330652
C	-0.638605	-1.575729	-0.479558
C	-0.224886	0.875347	-0.396729
C	-2.527544	-0.103817	-0.056215
C	1.060371	0.864504	0.160651
C	-0.669570	2.032372	-1.018796
C	1.886750	1.966530	0.065187
C	-2.945431	0.827034	0.896331
C	-3.498589	-0.836137	-0.739749
C	1.427647	3.132833	-0.579870
C	0.150201	3.152599	-1.113345
C	-4.289970	1.011655	1.175533
C	-4.848243	-0.659532	-0.479068
C	-5.218899	0.263779	0.478035
C	3.739174	0.826437	0.999935
C	1.879603	5.371308	-1.211751
H	0.680912	-4.494466	0.992717
H	-0.007356	-2.915014	1.359724
H	2.940842	-3.019796	-1.595527
H	2.524149	-4.555136	-0.841309
H	2.101203	-2.071841	2.201896
H	1.712978	-3.596421	3.018308
H	4.581958	-3.716435	0.164717
H	3.841018	-2.143141	0.495485
H	-1.329383	-2.395446	-0.313139
H	1.396689	-0.015017	0.694572
H	-1.657920	2.073850	-1.457063
H	-2.214629	1.409018	1.442470
H	-3.201374	-1.543647	-1.502894
H	-0.226491	4.032770	-1.616095
H	-4.607962	1.725252	1.924154
H	-5.596110	-1.223633	-1.020658
H	3.243927	0.416616	1.883957
H	4.767945	1.066266	1.258673
H	3.740461	0.072010	0.208806
H	1.012159	5.794665	-0.699500
H	1.641454	5.245680	-2.270711
H	2.712329	6.064430	-1.120670

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	1.341539
O2	C10	1.413465
O2	C9	1.412432
O3	C11	1.230616
O4	C18	1.351446
O4	C26	1.415560
O5	C27	1.416082
O5	C21	1.346990
N6	C8	1.452832
N6	C7	1.452960
N6	C11	1.347582
C7	H29	1.087558
C7	H28	1.093566
C7	C9	1.518112
C8	C10	1.517370
C8	H30	1.086820
C8	H31	1.094023
C9	H32	1.099478
C9	H33	1.090771
C10	H35	1.098082
C10	H34	1.090673
C11	C13	1.487110
C12	C15	1.480259
C12	C13	1.342668
C12	C14	1.476217
C13	H36	1.084807
C14	C16	1.400955
C14	C17	1.386873
C15	C20	1.395149
C15	C19	1.395871
C16	H37	1.082469
C16	C18	1.380752
C17	H38	1.081958
C17	C22	1.391356
C18	C21	1.409658
C19	C23	1.385577
C19	H39	1.082148
C20	H40	1.082265
C20	C24	1.385897
C21	C22	1.384505
C22	H41	1.081367
C23	C25	1.381568
C23	H42	1.082023
C24	C25	1.380556
C24	H43	1.082051
C26	H45	1.087581
C26	H46	1.093182
C26	H44	1.093031
C27	H49	1.087266
C27	H48	1.092654
C27	H47	1.092745

Solvation input


CPCM Dielectric	-0.05561586Eh
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	-1269.07354953	Eh
Nuclear Repulsion	2479.04345571	Eh
Electronic Energy	-3748.11700524	Eh
One Electron Energy	-6659.61848399	Eh
Two Electron Energy	2911.50147875	Eh
Potential Energy	-2532.76712096	Eh
Kinetic Energy	1263.69357143	Eh
Virial Ratio	2.00425734
Dispersion correction	-0.025677891	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.16150	-23.44672	-0.28522
y	-3.88623	3.35737	-0.52886
z	2.35679	-1.10166	1.25513
μ [Debye]			3.53702

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.07354953	Eh
Final Single Point Energy	-1269.09922742
CPCM Dielectric	-0.05561586	Eh
Nuclear Repulsion	2479.04345571	Eh
Dispersion correction	-0.025677891	Eh

Report data

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