flumorph_Z_CONF5_octanol

Title:	flumorph_Z_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399151
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_CONF5_octanol
F	-6.600356	0.545682	-0.315642
O	3.191326	-3.264215	-1.777200
O	0.956166	-2.288976	2.371978
O	2.719327	2.389189	1.518577
O	2.556853	3.611992	-0.736230
N	1.544875	-2.106800	0.197468
C	1.245372	-1.926644	-1.210635
C	2.954265	-2.349318	0.452689
C	1.811753	-3.089577	-2.007426
C	3.453216	-3.492439	-0.409940
C	0.660465	-2.028007	1.207920
C	-1.150497	-0.447456	0.437079
C	-0.744226	-1.636264	0.906408
C	-0.206545	0.644500	0.119289
C	-2.589894	-0.184569	0.219586
C	0.807421	0.996073	1.018579
C	-0.300350	1.328623	-1.082235
C	1.719856	1.988303	0.710804
C	-3.438658	-1.177759	-0.270467
C	-3.134013	1.067973	0.509246
C	1.627677	2.664373	-0.523513
C	0.614563	2.325497	-1.405731
C	-4.792152	-0.941963	-0.451679
C	-4.485375	1.320303	0.338770
C	-5.292490	0.306618	-0.139595
C	2.959149	1.653540	2.701084
C	2.529036	4.314239	-1.962362
H	1.677919	-0.984389	-1.562342
H	0.171132	-1.883900	-1.372518
H	3.111424	-2.585881	1.501783
H	3.516354	-1.436075	0.227208
H	1.258714	-4.006587	-1.759653
H	1.678923	-2.898235	-3.073541
H	4.533700	-3.594201	-0.296559
H	2.989952	-4.432161	-0.078546
H	-1.481764	-2.368224	1.218857
H	0.854950	0.500100	1.978787
H	-1.075901	1.079065	-1.794793
H	-3.037880	-2.147681	-0.535837
H	-2.500360	1.859061	0.888783
H	0.520851	2.827993	-2.359003
H	-5.442429	-1.714577	-0.840845
H	-4.901982	2.290526	0.576143
H	3.147244	0.596047	2.493477
H	2.132213	1.732807	3.411999
H	3.848863	2.083601	3.156205
H	3.359900	5.015973	-1.933869
H	1.601335	4.877715	-2.091884
H	2.663958	3.648973	-2.819174

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	1.341140
O2	C9	1.409512
O2	C10	1.410699
O3	C11	1.229054
O4	C26	1.413158
O4	C18	1.346161
O5	C21	1.344098
O5	C27	1.413267
N6	C7	1.450832
N6	C8	1.452698
N6	C11	1.345140
C7	C9	1.519235
C7	H28	1.094824
C7	H29	1.087210
C8	H31	1.095810
C8	H30	1.086857
C8	C10	1.516511
C9	H33	1.091264
C9	H32	1.099159
C10	H34	1.091172
C10	H35	1.098869
C11	C13	1.489137
C12	C15	1.479282
C12	C13	1.341115
C12	C14	1.477973
C13	H36	1.085059
C14	C16	1.400162
C14	C17	1.385815
C15	C19	1.395342
C15	C20	1.396005
C16	H37	1.081780
C16	C18	1.382673
C17	C22	1.391213
C17	H38	1.082357
C18	C21	1.410357
C19	H39	1.082494
C19	C23	1.385779
C20	H40	1.082305
C20	C24	1.385248
C21	C22	1.385477
C22	H41	1.081671
C23	C25	1.380829
C23	H42	1.082240
C24	H43	1.082238
C24	C25	1.381240
C26	H44	1.093971
C26	H46	1.087970
C26	H45	1.093392
C27	H48	1.093120
C27	H47	1.087923
C27	H49	1.093119

Solvation input


CPCM Dielectric	-0.03831753Eh
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	-1269.08010446	Eh
Nuclear Repulsion	2506.41278132	Eh
Electronic Energy	-3775.49288577	Eh
One Electron Energy	-6713.68561251	Eh
Two Electron Energy	2938.19272673	Eh
Potential Energy	-2532.78801836	Eh
Kinetic Energy	1263.70791390	Eh
Virial Ratio	2.00425113
Dispersion correction	-0.026435144	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.91402	-23.74333	0.17069
y	-2.08956	2.50438	0.41482
z	-4.62897	2.83269	-1.79628
μ [Debye]			4.70599

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.08010446	Eh
Final Single Point Energy	-1269.1065396
CPCM Dielectric	-0.03831753	Eh
Nuclear Repulsion	2506.41278132	Eh
Dispersion correction	-0.026435144	Eh

Report data

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