pyriofenone_CONF20_octanol

Title:	pyriofenone_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396657
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H20ClNO5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
pyriofenone_CONF20_octanol
Cl	3.947278	1.109590	1.872081
O	-0.518806	0.962698	-1.187343
O	-2.681881	2.314208	-0.059322
O	-4.302601	1.037039	1.598440
O	0.168009	-2.775709	-0.904757
O	1.487061	-1.068510	-2.842470
N	3.191871	0.085854	-1.853997
C	-1.064778	-0.984891	0.023159
C	-1.948953	-1.684025	0.858581
C	-1.323532	0.359757	-0.287089
C	0.154783	-1.628181	-0.514640
C	1.424268	-0.831049	-0.524139
C	-2.421040	1.017359	0.249779
C	-3.029330	-1.008892	1.414161
C	-3.275373	0.328164	1.118645
C	1.988838	-0.333061	0.640200
C	-1.752106	-3.124396	1.235073
C	2.075155	-0.594590	-1.747800
C	3.173619	0.402613	0.494916
C	1.391257	-0.554227	1.993565
C	3.736078	0.580194	-0.747465
C	0.127948	2.180790	-0.827131
C	-3.495701	2.485553	-1.214080
C	-5.201126	0.418144	2.500894
C	2.106497	-0.832327	-4.099087
H	-3.683967	-1.549686	2.084518
H	-1.986803	-3.794179	0.407856
H	-0.728602	-3.339554	1.543687
H	-2.406504	-3.388177	2.064862
H	2.163844	-0.798701	2.721940
H	0.885971	0.346030	2.349057
H	0.670519	-1.367002	2.006673
H	4.656370	1.141056	-0.862502
H	0.278640	2.264987	0.250419
H	1.102102	2.178982	-1.315349
H	-0.428578	3.050267	-1.178058
H	-3.605027	3.557400	-1.372472
H	-4.489328	2.050234	-1.078395
H	-3.039850	2.044709	-2.104296
H	-4.696954	0.081089	3.409942
H	-5.722329	-0.426711	2.044115
H	-5.933641	1.175962	2.769221
H	1.468000	-1.312734	-4.836756
H	2.174926	0.232783	-4.325287
H	3.103608	-1.271756	-4.150305

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.730592
O2	C10	1.349659
O2	C22	1.425409
O3	C13	1.358455
O3	C23	1.423070
O4	C24	1.415910
O4	C15	1.337125
O5	C11	1.212100
O6	C18	1.329946
O6	C25	1.420764
N7	C21	1.328513
N7	C18	1.311997
C8	C10	1.404025
C8	C9	1.403027
C8	C11	1.479993
C9	C14	1.389852
C9	C17	1.501720
C10	C13	1.387513
C11	C12	1.499034
C12	C16	1.386512
C12	C18	1.406027
C13	C15	1.399930
C14	H26	1.081844
C14	C15	1.391253
C16	C19	1.402152
C16	C20	1.495866
C17	H27	1.089945
C17	H28	1.090457
C17	H29	1.089205
C19	C21	1.375284
C20	H30	1.089582
C20	H32	1.086388
C20	H31	1.091857
C21	H33	1.083853
C22	H36	1.090349
C22	H35	1.089650
C22	H34	1.091289
C23	H39	1.092990
C23	H37	1.088989
C23	H38	1.093256
C24	H42	1.087596
C24	H40	1.092778
C24	H41	1.092739
C25	H45	1.090849
C25	H43	1.087486
C25	H44	1.091013

Solvation input


CPCM Dielectric	-0.03176909Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1589.11439590	Eh
Nuclear Repulsion	2512.56129803	Eh
Electronic Energy	-4101.67569393	Eh
One Electron Energy	-7172.61316263	Eh
Two Electron Energy	3070.93746869	Eh
Potential Energy	-3172.82219132	Eh
Kinetic Energy	1583.70779542	Eh
Virial Ratio	2.00341389
Dispersion correction	-0.026562327	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.50337	21.84773	-1.65564
y	-0.81691	1.70909	0.89218
z	-1.85156	2.89106	1.03950
μ [Debye]			5.46202

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.1143959	Eh
Final Single Point Energy	-1589.14095823
CPCM Dielectric	-0.03176909	Eh
Nuclear Repulsion	2512.56129803	Eh
Dispersion correction	-0.026562327	Eh

Report data

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