flumorph_Z_CONF22_octanol

Title:	flumorph_Z_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399154
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_CONF22_octanol
F	-6.198069	0.294475	-0.785525
O	2.539752	-5.325922	1.219076
O	1.596473	-0.651614	2.153788
O	0.530571	4.433847	-0.453001
O	2.687310	3.773557	-1.677501
N	1.730202	-2.638860	1.083572
C	1.244832	-3.605701	0.117252
C	3.030976	-2.982708	1.627309
C	1.258642	-4.992949	0.731857
C	2.988059	-4.395464	2.181819
C	1.098976	-1.495743	1.416869
C	-0.729641	-0.260680	0.228139
C	-0.291692	-1.330383	0.906217
C	0.185722	0.769392	-0.304591
C	-2.175725	-0.096347	-0.035129
C	-0.115002	2.126494	-0.124641
C	1.339803	0.426114	-0.988035
C	0.735972	3.110484	-0.589206
C	-2.629777	0.372954	-1.268703
C	-3.119473	-0.411615	0.943097
C	1.921802	2.749159	-1.263894
C	2.205055	1.408967	-1.461820
C	-3.984022	0.500334	-1.531895
C	-4.477654	-0.285469	0.699406
C	-4.885661	0.166428	-0.539893
C	-0.680606	4.864887	0.132002
C	3.894951	3.479557	-2.349652
H	1.889117	-3.584604	-0.768667
H	0.237985	-3.356945	-0.212481
H	3.304913	-2.286245	2.416077
H	3.787097	-2.908531	0.838358
H	0.511022	-5.043624	1.536080
H	0.992250	-5.736314	-0.021025
H	3.989665	-4.702225	2.487378
H	2.343120	-4.418620	3.071201
H	-0.997107	-2.106284	1.187291
H	-1.020196	2.396045	0.403767
H	1.574653	-0.613146	-1.180179
H	-1.920063	0.629947	-2.044579
H	-2.791187	-0.741081	1.920636
H	3.095569	1.105084	-1.995371
H	-4.331896	0.852859	-2.494175
H	-5.203124	-0.523213	1.466592
H	-1.553501	4.507666	-0.421892
H	-0.669442	5.952385	0.098492
H	-0.769759	4.549564	1.175298
H	3.724238	2.936520	-3.283266
H	4.582739	2.904253	-1.723864
H	4.356822	4.436233	-2.584802

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	1.341322
O2	C10	1.411951
O2	C9	1.410495
O3	C11	1.226012
O4	C18	1.346117
O4	C26	1.412435
O5	C21	1.344048
O5	C27	1.413018
N6	C11	1.347683
N6	C7	1.450565
N6	C8	1.451170
C7	C9	1.517362
C7	H28	1.095628
C7	H29	1.088276
C8	H30	1.087316
C8	C10	1.518289
C8	H31	1.095292
C9	H33	1.091049
C9	H32	1.099217
C10	H35	1.098855
C10	H34	1.091184
C11	C13	1.490660
C12	C13	1.340095
C12	C15	1.479011
C12	C14	1.477410
C13	H36	1.085650
C14	C16	1.401621
C14	C17	1.384499
C15	C19	1.395748
C15	C20	1.395342
C16	C18	1.381381
C16	H37	1.082243
C17	H38	1.082652
C17	C22	1.392528
C18	C21	1.411365
C19	H39	1.082462
C19	C23	1.385451
C20	H40	1.082544
C20	C24	1.385624
C21	C22	1.384024
C22	H41	1.081682
C23	H42	1.082254
C23	C25	1.381490
C24	C25	1.380776
C24	H43	1.082314
C26	H45	1.088071
C26	H46	1.093546
C26	H44	1.093778
C27	H49	1.088048
C27	H48	1.093452
C27	H47	1.093466

Solvation input


CPCM Dielectric	-0.04404775Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1269.08052620	Eh
Nuclear Repulsion	2436.80930544	Eh
Electronic Energy	-3705.88983164	Eh
One Electron Energy	-6575.34245846	Eh
Two Electron Energy	2869.45262682	Eh
Potential Energy	-2532.78256225	Eh
Kinetic Energy	1263.70203606	Eh
Virial Ratio	2.00425614
Dispersion correction	-0.023807813	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.99723	-20.08472	-0.08748
y	-5.64518	4.53507	-1.11012
z	0.50840	-1.58058	-1.07218
μ [Debye]			3.92918

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.0805262	Eh
Final Single Point Energy	-1269.10433401
CPCM Dielectric	-0.04404775	Eh
Nuclear Repulsion	2436.80930544	Eh
Dispersion correction	-0.023807813	Eh

Report data

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