flumorph_E_CONF27_octanol

Title:	flumorph_E_CONF27_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399176
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_CONF27_octanol
F	1.875037	5.076122	0.210731
O	4.910629	-3.172932	-1.405348
O	2.585896	-0.385873	1.882646
O	-4.532764	1.232953	-1.051382
O	-5.620644	-0.879900	-0.073410
N	3.133097	-1.504277	-0.003531
C	2.795878	-1.997710	-1.326166
C	4.563025	-1.415375	0.232172
C	3.518635	-3.305004	-1.588406
C	5.216321	-2.744812	-0.095919
C	2.246655	-0.965304	0.856778
C	-0.069248	-0.155166	0.450448
C	0.801966	-1.168259	0.547286
C	-1.524152	-0.374953	0.349397
C	0.426872	1.240280	0.387715
C	-2.328754	0.562211	-0.315364
C	-2.132109	-1.494545	0.899494
C	-3.692572	0.377236	-0.438775
C	0.019183	2.193563	1.318614
C	1.315647	1.618182	-0.615570
C	-4.292927	-0.777342	0.103315
C	-3.501582	-1.697319	0.771860
C	0.509257	3.488570	1.270826
C	1.808516	2.912578	-0.685238
C	1.398693	3.823094	0.266634
C	-3.999075	2.427157	-1.584753
C	-6.273348	-2.040372	0.400510
H	3.086445	-1.254451	-2.077645
H	1.722329	-2.151099	-1.420476
H	4.755091	-1.164187	1.272898
H	4.990100	-0.618841	-0.387386
H	3.113400	-4.087299	-0.931295
H	3.352185	-3.616056	-2.620878
H	6.300960	-2.646920	-0.028804
H	4.900729	-3.497893	0.639525
H	0.459943	-2.195886	0.480353
H	-1.865417	1.437921	-0.749326
H	-1.551291	-2.218293	1.456315
H	-0.677039	1.921223	2.101655
H	1.617542	0.898697	-1.366608
H	-3.939348	-2.580428	1.217584
H	0.205487	4.225065	2.003290
H	2.495044	3.204740	-1.469217
H	-4.839348	2.984106	-1.994472
H	-3.283040	2.234682	-2.388769
H	-3.516143	3.039934	-0.818203
H	-7.320307	-1.939355	0.122406
H	-6.208763	-2.133132	1.488072
H	-5.876357	-2.949949	-0.058564

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	1.341681
O2	C9	1.410177
O2	C10	1.411148
O3	C11	1.226063
O4	C18	1.346648
O4	C26	1.412598
O5	C21	1.343347
O5	C27	1.413265
N6	C8	1.451948
N6	C7	1.451398
N6	C11	1.347740
C7	H28	1.096168
C7	H29	1.088545
C7	C9	1.516630
C8	C10	1.517182
C8	H30	1.087702
C8	H31	1.095770
C9	H32	1.099089
C9	H33	1.091081
C10	H35	1.098912
C10	H34	1.091114
C11	C13	1.491342
C12	C14	1.474877
C12	C15	1.482343
C12	C13	1.339682
C13	H36	1.085116
C14	C17	1.387698
C14	C16	1.402700
C15	C19	1.393389
C15	C20	1.392592
C16	C18	1.381827
C16	H37	1.081606
C17	C22	1.390275
C17	H38	1.082225
C18	C21	1.409730
C19	H39	1.082611
C19	C23	1.385460
C20	C24	1.386807
C20	H40	1.082985
C21	C22	1.385474
C22	H41	1.081753
C23	C25	1.382535
C23	H42	1.082222
C24	H43	1.082267
C24	C25	1.379512
C26	H46	1.093763
C26	H45	1.093707
C26	H44	1.088173
C27	H47	1.087966
C27	H49	1.093472
C27	H48	1.093420

Solvation input


CPCM Dielectric	-0.04369940Eh
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	-1269.07990136	Eh
Nuclear Repulsion	2435.85056830	Eh
Electronic Energy	-3704.93046966	Eh
One Electron Energy	-6573.22341889	Eh
Two Electron Energy	2868.29294922	Eh
Potential Energy	-2532.78995681	Eh
Kinetic Energy	1263.71005545	Eh
Virial Ratio	2.00424927
Dispersion correction	-0.024097800	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.52510	2.57669	-0.94841
y	-17.95862	16.50514	-1.45348
z	-5.52526	4.20388	-1.32139
μ [Debye]			5.54447

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.07990136	Eh
Final Single Point Energy	-1269.10399916
CPCM Dielectric	-0.0436994	Eh
Nuclear Repulsion	2435.8505683	Eh
Dispersion correction	-0.024097800	Eh

Report data

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