flumorph_Z_CONF17_octanol

Title:	flumorph_Z_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399157
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_octanol
F	-6.521404	0.447636	0.734907
O	3.213794	-3.789924	1.675893
O	1.203140	-1.473104	-1.969239
O	3.140554	2.048813	0.537899
O	2.285701	4.171088	-0.621835
N	1.341382	-2.927164	-0.242970
C	0.899936	-3.419472	1.048214
C	2.622656	-3.472207	-0.652065
C	1.994910	-3.209552	2.079997
C	3.650849	-3.260190	0.443095
C	0.720336	-1.961742	-0.953634
C	-1.086983	-0.316958	-0.334634
C	-0.636668	-1.573398	-0.480576
C	-0.224239	0.879715	-0.404675
C	-2.526175	-0.101446	-0.059425
C	1.064651	0.872702	0.145109
C	-0.675471	2.037005	-1.021174
C	1.886739	1.978249	0.050652
C	-2.943592	0.823664	0.899071
C	-3.498633	-0.827386	-0.747800
C	1.419137	3.145986	-0.586840
C	0.139302	3.161151	-1.115180
C	-4.287783	1.008381	1.179342
C	-4.848202	-0.650995	-0.485800
C	-5.217791	0.266153	0.477364
C	3.747567	0.852034	0.979086
C	1.865970	5.384220	-1.212755
H	0.655172	-4.483860	0.969998
H	0.004132	-2.896605	1.377195
H	2.957159	-2.997970	-1.571357
H	2.505365	-4.542521	-0.852303
H	2.120496	-2.132378	2.262557
H	1.705374	-3.676345	3.023037
H	4.581837	-3.765674	0.181280
H	3.866487	-2.186957	0.541081
H	-1.327997	-2.393169	-0.314572
H	1.408085	-0.008108	0.672154
H	-1.665943	2.075793	-1.455573
H	-2.211550	1.402086	1.447919
H	-3.201877	-1.527851	-1.518041
H	-0.244054	4.041552	-1.612970
H	-4.605439	1.718698	1.931628
H	-5.597588	-1.209700	-1.031581
H	3.263951	0.444475	1.871279
H	4.777184	1.100209	1.228838
H	3.750530	0.090241	0.194345
H	0.999239	5.810744	-0.700364
H	1.628935	5.264023	-2.273279
H	2.699715	6.076972	-1.120027

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	1.341146
O2	C10	1.411179
O2	C9	1.409188
O3	C11	1.226100
O4	C18	1.347012
O4	C26	1.412583
O5	C27	1.413170
O5	C21	1.342755
N6	C8	1.451239
N6	C7	1.450654
N6	C11	1.350104
C7	H29	1.088156
C7	H28	1.094965
C7	C9	1.519082
C8	C10	1.517072
C8	H30	1.087148
C8	H31	1.095182
C9	H32	1.099729
C9	H33	1.091353
C10	H35	1.099059
C10	H34	1.091238
C11	C13	1.488642
C12	C15	1.481033
C12	C13	1.342656
C12	C14	1.476909
C13	H36	1.085135
C14	C16	1.401267
C14	C17	1.386723
C15	C20	1.395179
C15	C19	1.395987
C16	H37	1.082381
C16	C18	1.380936
C17	H38	1.082239
C17	C22	1.391545
C18	C21	1.410198
C19	C23	1.385468
C19	H39	1.082447
C20	H40	1.082583
C20	C24	1.386035
C21	C22	1.384684
C22	H41	1.081602
C23	C25	1.381517
C23	H42	1.082308
C24	C25	1.380377
C24	H43	1.082408
C26	H45	1.088154
C26	H46	1.093689
C26	H44	1.093617
C27	H49	1.087950
C27	H48	1.093318
C27	H47	1.093476

Solvation input


CPCM Dielectric	-0.04421912Eh
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	-1269.07958431	Eh
Nuclear Repulsion	2476.28881302	Eh
Electronic Energy	-3745.36839732	Eh
One Electron Energy	-6653.95146104	Eh
Two Electron Energy	2908.58306372	Eh
Potential Energy	-2532.78306899	Eh
Kinetic Energy	1263.70348468	Eh
Virial Ratio	2.00425424
Dispersion correction	-0.025534966	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.18342	-23.32636	-0.14294
y	-3.89286	3.48164	-0.41122
z	2.42845	-1.27453	1.15392
μ [Debye]			3.13484

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.07958431	Eh
Final Single Point Energy	-1269.10511927
CPCM Dielectric	-0.04421912	Eh
Nuclear Repulsion	2476.28881302	Eh
Dispersion correction	-0.025534966	Eh

Report data

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