pyriofenone_CONF7_octanol

Title:	pyriofenone_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396651
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_CONF7_octanol
Cl	5.138446	0.941247	0.562646
O	-0.156015	1.273264	1.050721
O	-2.702453	2.306818	0.715471
O	-4.749371	0.638227	0.233129
O	0.720024	-2.383618	1.453431
O	0.337871	-1.016229	-1.916656
N	2.349028	0.056036	-2.065569
C	-0.948214	-0.910280	0.667380
C	-2.010036	-1.797819	0.455901
C	-1.194643	0.468783	0.730209
C	0.443206	-1.399847	0.799199
C	1.530687	-0.685287	0.060070
C	-2.479005	0.975353	0.571674
C	-3.289866	-1.283680	0.283402
C	-3.536380	0.083376	0.347206
C	2.677240	-0.232255	0.703224
C	-1.824669	-3.284891	0.354692
C	1.428315	-0.525575	-1.331130
C	3.653499	0.356993	-0.108411
C	2.859650	-0.321820	2.184422
C	3.447241	0.491283	-1.464303
C	0.209021	2.318822	0.156718
C	-3.023991	3.024844	-0.472089
C	-5.873072	-0.199832	0.036293
C	0.157946	-0.799749	-3.308826
H	-4.101518	-1.975636	0.102038
H	-2.722164	-3.748749	-0.052285
H	-0.992915	-3.554767	-0.296508
H	-1.636228	-3.738323	1.327720
H	1.916871	-0.420319	2.715180
H	3.480655	-1.180321	2.446676
H	3.359537	0.565864	2.568162
H	4.192428	0.968486	-2.090174
H	-0.252287	3.266067	0.438679
H	1.291262	2.432575	0.223006
H	-0.049707	2.086394	-0.878061
H	-4.052190	2.850600	-0.793808
H	-2.351482	2.772511	-1.295257
H	-2.911016	4.083327	-0.242672
H	-6.736474	0.458385	-0.028489
H	-6.019712	-0.888494	0.871976
H	-5.799137	-0.771484	-0.891948
H	0.134056	0.263051	-3.554603
H	0.935298	-1.283963	-3.901355
H	-0.804514	-1.243137	-3.553177

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	1.731109
O2	C22	1.423265
O2	C10	1.352282
O3	C13	1.357721
O3	C23	1.424516
O4	C24	1.415553
O4	C15	1.338738
O5	C11	1.213447
O6	C25	1.420343
O6	C18	1.331409
N7	C21	1.325531
N7	C18	1.313539
C8	C9	1.399970
C8	C10	1.402316
C8	C11	1.480912
C9	C14	1.389985
C9	C17	1.501994
C10	C13	1.389724
C11	C12	1.496503
C12	C16	1.390492
C12	C18	1.404075
C13	C15	1.401446
C14	H26	1.081885
C14	C15	1.390569
C16	C20	1.495073
C16	C19	1.399659
C17	H29	1.089906
C17	H27	1.089170
C17	H28	1.090279
C19	C21	1.378049
C20	H30	1.086388
C20	H31	1.091535
C20	H32	1.088635
C21	H33	1.083855
C22	H34	1.090679
C22	H35	1.090220
C22	H36	1.091664
C23	H39	1.088936
C23	H38	1.092495
C23	H37	1.091356
C24	H40	1.087616
C24	H42	1.092650
C24	H41	1.092760
C25	H44	1.090793
C25	H43	1.091110
C25	H45	1.087488

Solvation input


CPCM Dielectric	-0.02966776Eh
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	-1589.11420579	Eh
Nuclear Repulsion	2515.24405816	Eh
Electronic Energy	-4104.35826395	Eh
One Electron Energy	-7177.98138200	Eh
Two Electron Energy	3073.62311805	Eh
Potential Energy	-3172.81513581	Eh
Kinetic Energy	1583.70093001	Eh
Virial Ratio	2.00341812
Dispersion correction	-0.026762419	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.36535	26.38465	-1.98070
y	-0.53452	1.25218	0.71767
z	-7.99945	6.03295	-1.96650
μ [Debye]			7.32520

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.11420579	Eh
Final Single Point Energy	-1589.14096821
CPCM Dielectric	-0.02966776	Eh
Nuclear Repulsion	2515.24405816	Eh
Dispersion correction	-0.026762419	Eh

Report data

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