flumorph_E_CONF3_octanol

Title:	flumorph_E_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399175
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_E_CONF3_octanol
F	2.262611	4.489424	-0.740903
O	4.947497	-2.112626	-1.291744
O	2.283501	-1.543655	2.647224
O	-4.648452	1.457469	0.196751
O	-5.616059	-0.787535	-0.588966
N	2.941059	-1.266705	0.500921
C	2.701551	-1.261729	-0.929918
C	4.347413	-1.134068	0.841273
C	3.585173	-2.301284	-1.599933
C	5.167733	-2.173687	0.100915
C	2.004200	-1.406744	1.458495
C	-0.113473	-0.410689	0.511676
C	0.568601	-1.423308	1.065856
C	-1.553020	-0.545999	0.205882
C	0.527785	0.883480	0.186995
C	-2.406643	0.558560	0.344905
C	-2.090286	-1.751070	-0.219121
C	-3.759060	0.452890	0.081735
C	1.287175	1.570972	1.131985
C	0.367152	1.448198	-1.079496
C	-4.294188	-0.781107	-0.344097
C	-3.450398	-1.869361	-0.488267
C	1.881666	2.786288	0.826155
C	0.960051	2.656555	-1.405080
C	1.704152	3.307596	-0.439607
C	-4.173245	2.735072	0.567330
C	-6.208347	-1.993112	-1.028633
H	2.918326	-0.268820	-1.336720
H	1.662290	-1.494343	-1.148396
H	4.486025	-1.250031	1.913239
H	4.682863	-0.127791	0.566703
H	3.255767	-3.306622	-1.301202
H	3.480869	-2.223684	-2.683452
H	6.230397	-1.994229	0.271866
H	4.929135	-3.174445	0.487011
H	0.036494	-2.313024	1.385729
H	-1.993920	1.500879	0.680244
H	-1.451641	-2.612002	-0.368731
H	1.402017	1.171105	2.131439
H	-0.221165	0.933942	-1.828998
H	-3.832247	-2.823068	-0.826549
H	2.461567	3.321511	1.566831
H	0.841224	3.086684	-2.391138
H	-3.737037	2.737320	1.570190
H	-5.036379	3.397644	0.563334
H	-3.434919	3.120660	-0.141531
H	-6.110820	-2.791937	-0.288385
H	-5.787408	-2.334846	-1.978282
H	-7.265577	-1.781587	-1.174125

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	1.341407
O2	C10	1.411287
O2	C9	1.409432
O3	C11	1.228752
O4	C26	1.412593
O4	C18	1.346635
O5	C27	1.413339
O5	C21	1.344375
N6	C11	1.346946
N6	C7	1.450755
N6	C8	1.453019
C7	H29	1.087155
C7	C9	1.519994
C7	H28	1.094691
C8	H30	1.087093
C8	H31	1.095677
C8	C10	1.517189
C9	H33	1.091290
C9	H32	1.099297
C10	H34	1.091185
C10	H35	1.098870
C11	C13	1.488417
C12	C13	1.340797
C12	C15	1.480373
C12	C14	1.477875
C13	H36	1.084920
C14	C17	1.386174
C14	C16	1.402872
C15	C20	1.395962
C15	C19	1.393673
C16	H37	1.082016
C16	C18	1.381831
C17	H38	1.082338
C17	C22	1.391523
C18	C21	1.410831
C19	C23	1.387063
C19	H39	1.082585
C20	H40	1.082742
C20	C24	1.384796
C21	C22	1.384581
C22	H41	1.081573
C23	H42	1.082289
C23	C25	1.380372
C24	C25	1.381911
C24	H43	1.082331
C26	H44	1.093623
C26	H45	1.088126
C26	H46	1.093749
C27	H49	1.087955
C27	H48	1.093529
C27	H47	1.093435

Solvation input


CPCM Dielectric	-0.03933117Eh
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	-1269.08019487	Eh
Nuclear Repulsion	2472.70713021	Eh
Electronic Energy	-3741.78732508	Eh
One Electron Energy	-6646.20189062	Eh
Two Electron Energy	2904.41456554	Eh
Potential Energy	-2532.77155768	Eh
Kinetic Energy	1263.69136281	Eh
Virial Ratio	2.00426436
Dispersion correction	-0.025632004	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.33627	3.49649	-0.83978
y	-13.00708	12.66451	-0.34257
z	-3.43706	1.74283	-1.69423
μ [Debye]			4.88461

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.08019487	Eh
Final Single Point Energy	-1269.10582688
CPCM Dielectric	-0.03933117	Eh
Nuclear Repulsion	2472.70713021	Eh
Dispersion correction	-0.025632004	Eh

Report data

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