flumorph_Z_CONF19_octanol

Title:	flumorph_Z_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399155
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_CONF19_octanol
F	-6.491188	0.136579	-0.313323
O	2.621733	-5.046677	-0.287322
O	1.521233	-0.894410	2.018993
O	3.028459	2.174080	-1.386485
O	2.213726	4.444110	-0.499461
N	1.659236	-2.507881	0.441740
C	1.164526	-3.172857	-0.749737
C	3.007114	-2.908977	0.800185
C	1.294665	-4.675565	-0.589160
C	3.074916	-4.422830	0.895217
C	1.009449	-1.528837	1.103325
C	-0.949358	-0.119763	0.382223
C	-0.411431	-1.303027	0.714233
C	-0.148676	1.097534	0.141401
C	-2.416903	-0.020754	0.216164
C	1.065916	1.030472	-0.554476
C	-0.580418	2.330308	0.605277
C	1.843900	2.155852	-0.745514
C	-3.279511	-0.657995	1.108621
C	-2.972102	0.690952	-0.848294
C	1.399514	3.402777	-0.257739
C	0.188737	3.473570	0.410527
C	-4.654235	-0.609831	0.939725
C	-4.343755	0.744257	-1.036840
C	-5.162116	0.087315	-0.138357
C	3.577482	0.943013	-1.809659
C	1.818438	5.722716	-0.045492
H	1.744483	-2.838850	-1.617402
H	0.125288	-2.912296	-0.939298
H	3.287687	-2.469631	1.754689
H	3.711795	-2.545197	0.044060
H	0.605961	-5.021040	0.194955
H	1.019290	-5.173382	-1.520296
H	4.108413	-4.735468	1.052454
H	2.487099	-4.760793	1.760155
H	-1.059576	-2.170964	0.781411
H	1.382546	0.081992	-0.967538
H	-1.515383	2.417136	1.143463
H	-2.875316	-1.186893	1.962379
H	-2.328201	1.199059	-1.554650
H	-0.175068	4.416335	0.796274
H	-5.316744	-1.099378	1.641886
H	-4.767662	1.286051	-1.872429
H	3.717618	0.249295	-0.975347
H	4.550508	1.170694	-2.240056
H	2.964360	0.458779	-2.574799
H	1.717138	5.758806	1.042657
H	0.879239	6.047747	-0.501427
H	2.605640	6.412030	-0.343530

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	1.341444
O2	C9	1.410652
O2	C10	1.411722
O3	C11	1.225915
O4	C18	1.346980
O4	C26	1.412809
O5	C27	1.413214
O5	C21	1.343780
N6	C8	1.451253
N6	C7	1.451395
N6	C11	1.348497
C7	H28	1.095789
C7	C9	1.516856
C7	H29	1.088045
C8	C10	1.518347
C8	H30	1.087577
C8	H31	1.095735
C9	H32	1.099319
C9	H33	1.091177
C10	H34	1.091138
C10	H35	1.099029
C11	C13	1.490397
C12	C15	1.480225
C12	C13	1.341533
C12	C14	1.476787
C13	H36	1.085320
C14	C16	1.401419
C14	C17	1.386115
C15	C19	1.395223
C15	C20	1.395651
C16	H37	1.081891
C16	C18	1.381389
C17	H38	1.082286
C17	C22	1.391609
C18	C21	1.410753
C19	H39	1.082594
C19	C23	1.385897
C20	H40	1.082460
C20	C24	1.385577
C21	C22	1.384764
C22	H41	1.081647
C23	C25	1.380658
C23	H42	1.082407
C24	C25	1.381506
C24	H43	1.082334
C26	H45	1.088053
C26	H44	1.094056
C26	H46	1.093545
C27	H49	1.087965
C27	H47	1.093450
C27	H48	1.093443

Solvation input


CPCM Dielectric	-0.04442716Eh
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	-1269.08011733	Eh
Nuclear Repulsion	2452.11012207	Eh
Electronic Energy	-3721.19023941	Eh
One Electron Energy	-6605.69710041	Eh
Two Electron Energy	2884.50686101	Eh
Potential Energy	-2532.77222411	Eh
Kinetic Energy	1263.69210678	Eh
Virial Ratio	2.00426371
Dispersion correction	-0.024492368	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.91752	-22.13024	-0.21272
y	-5.20963	4.58526	-0.62437
z	-2.53074	1.41572	-1.11502
μ [Debye]			3.29294

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.08011733	Eh
Final Single Point Energy	-1269.1046097
CPCM Dielectric	-0.04442716	Eh
Nuclear Repulsion	2452.11012207	Eh
Dispersion correction	-0.024492368	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License