flumorph_Z_CONF18_octanol

Title:	flumorph_Z_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399156
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_CONF18_octanol
F	-6.508504	0.515707	0.762369
O	3.320167	-3.632901	1.887418
O	1.147598	-1.663864	-1.869650
O	3.043574	2.179685	0.498876
O	2.262096	4.087104	-1.033321
N	1.365312	-2.935940	-0.011418
C	0.978837	-3.293778	1.340163
C	2.620318	-3.534393	-0.427608
C	2.126515	-3.003791	2.295085
C	3.702430	-3.226707	0.591221
C	0.711139	-2.048293	-0.790190
C	-1.091090	-0.366139	-0.298017
C	-0.634108	-1.627180	-0.314986
C	-0.228447	0.814267	-0.506794
C	-2.524040	-0.120105	-0.024967
C	1.021590	0.905982	0.119059
C	-0.646259	1.859766	-1.315015
C	1.835573	2.006277	-0.072211
C	-3.503397	-0.949514	-0.573285
C	-2.931005	0.938773	0.788157
C	1.406305	3.057405	-0.909476
C	0.168147	2.968562	-1.523003
C	-4.848350	-0.745077	-0.312172
C	-4.271395	1.154946	1.064615
C	-5.208351	0.306562	0.506977
C	3.581576	1.118218	1.259695
C	1.887413	5.176023	-1.852779
H	0.715763	-4.356080	1.378920
H	0.108060	-2.723013	1.657714
H	2.909381	-3.155584	-1.405018
H	2.486713	-4.618012	-0.513430
H	2.268201	-1.915882	2.373887
H	1.880908	-3.381817	3.288825
H	4.617126	-3.764726	0.337782
H	3.927488	-2.150778	0.572990
H	-1.311345	-2.430612	-0.043323
H	1.336419	0.108291	0.779884
H	-1.607437	1.818742	-1.810674
H	-3.216088	-1.756332	-1.235405
H	-2.194710	1.600033	1.226365
H	-0.185129	3.757699	-2.173142
H	-5.601412	-1.387112	-0.750303
H	-4.580904	1.971239	1.704606
H	2.985060	0.904108	2.151182
H	4.572648	1.437142	1.577065
H	3.682899	0.202599	0.669318
H	0.982516	5.670878	-1.489483
H	1.734897	4.874763	-2.892831
H	2.710393	5.886788	-1.815345

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	1.341404
O2	C10	1.411115
O2	C9	1.409531
O3	C11	1.226179
O4	C18	1.347396
O4	C26	1.412446
O5	C27	1.413380
O5	C21	1.344617
N6	C8	1.451344
N6	C7	1.450580
N6	C11	1.349943
C7	H29	1.088515
C7	H28	1.095078
C7	C9	1.520899
C8	H30	1.087375
C8	H31	1.095192
C8	C10	1.517778
C9	H32	1.099923
C9	H33	1.091213
C10	H35	1.099366
C10	H34	1.091038
C11	C13	1.487563
C12	C15	1.479336
C12	C13	1.341397
C12	C14	1.476854
C13	H36	1.085336
C14	C16	1.400963
C14	C17	1.385950
C15	C19	1.395605
C15	C20	1.395713
C16	H37	1.082644
C16	C18	1.381956
C17	H38	1.082231
C17	C22	1.391382
C18	C21	1.410728
C19	H39	1.082545
C19	C23	1.385234
C20	C24	1.385570
C20	H40	1.082322
C21	C22	1.384682
C22	H41	1.081768
C23	C25	1.380779
C23	H42	1.082252
C24	C25	1.381522
C24	H43	1.082459
C26	H45	1.088421
C26	H46	1.094152
C26	H44	1.093811
C27	H49	1.088064
C27	H48	1.093493
C27	H47	1.093483

Solvation input


CPCM Dielectric	-0.04459765Eh
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	-1269.07992879	Eh
Nuclear Repulsion	2473.33747303	Eh
Electronic Energy	-3742.41740183	Eh
One Electron Energy	-6648.09183775	Eh
Two Electron Energy	2905.67443592	Eh
Potential Energy	-2532.77074987	Eh
Kinetic Energy	1263.69082108	Eh
Virial Ratio	2.00426458
Dispersion correction	-0.025274492	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.27818	-23.39134	-0.11316
y	-3.54218	3.23239	-0.30979
z	2.74952	-1.50138	1.24814
μ [Debye]			3.28141

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.07992879	Eh
Final Single Point Energy	-1269.10520329
CPCM Dielectric	-0.04459765	Eh
Nuclear Repulsion	2473.33747303	Eh
Dispersion correction	-0.025274492	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License