pyriofenone_CONF19_gas

Title:	pyriofenone_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396665
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_CONF19_gas
Cl	4.868332	1.457575	0.218619
O	-0.159309	1.276171	0.983905
O	-2.721955	2.250205	0.664689
O	-4.789829	0.404753	0.094379
O	0.769077	-2.306525	1.544660
O	0.495386	-1.597688	-1.905531
N	2.365004	-0.325408	-2.242910
C	-0.905994	-0.932550	0.598114
C	-1.955490	-1.838941	0.390056
C	-1.172929	0.433539	0.661444
C	0.492448	-1.404294	0.793803
C	1.558245	-0.738261	-0.023274
C	-2.471817	0.920980	0.510773
C	-3.230426	-1.338817	0.185687
C	-3.504668	0.024075	0.244691
C	2.617339	-0.039277	0.535307
C	-1.732139	-3.322436	0.326919
C	1.497662	-0.865031	-1.419290
C	3.530978	0.528191	-0.361622
C	2.777693	0.164420	2.007302
C	3.366592	0.368749	-1.720252
C	0.222475	2.233139	0.008809
C	-3.034540	2.612772	1.999020
C	-5.094350	1.470864	-0.786809
C	0.361622	-1.699974	-3.310176
H	-4.052061	-2.015095	-0.014394
H	-1.489476	-3.730665	1.306691
H	-2.627487	-3.826049	-0.034463
H	-0.911075	-3.581614	-0.340851
H	1.983328	-0.294332	2.584381
H	3.724682	-0.256309	2.345898
H	2.799726	1.228474	2.243499
H	4.067924	0.817061	-2.414136
H	-0.511099	3.033005	-0.092604
H	1.167563	2.658054	0.342677
H	0.381315	1.770834	-0.968970
H	-3.213890	3.686653	2.005561
H	-2.209939	2.389292	2.680198
H	-3.933439	2.103365	2.356818
H	-5.088200	2.439949	-0.287874
H	-6.097317	1.280764	-1.167084
H	-4.405113	1.510834	-1.633313
H	1.227140	-2.181694	-3.766671
H	-0.524229	-2.307269	-3.477526
H	0.225837	-0.723265	-3.776874

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	1.728858
O2	C22	1.418576
O2	C10	1.356995
O3	C23	1.417605
O3	C13	1.361286
O4	C15	1.348758
O4	C24	1.416269
O5	C11	1.205956
O6	C18	1.333332
O6	C25	1.414702
N7	C18	1.312183
N7	C21	1.325973
C8	C10	1.393364
C8	C9	1.402239
C8	C11	1.488784
C9	C14	1.384685
C9	C17	1.501542
C10	C13	1.395497
C11	C12	1.499046
C12	C16	1.386460
C12	C18	1.403069
C13	C15	1.393564
C14	C15	1.391461
C14	H26	1.082806
C16	C20	1.494649
C16	C19	1.400442
C17	H27	1.088802
C17	H28	1.088977
C17	H29	1.089604
C19	C21	1.377795
C20	H32	1.090177
C20	H31	1.090160
C20	H30	1.083739
C21	H33	1.083663
C22	H34	1.090046
C22	H36	1.093164
C22	H35	1.088674
C23	H38	1.092664
C23	H37	1.088774
C23	H39	1.093405
C24	H40	1.090000
C24	H41	1.089353
C24	H42	1.092343
C25	H45	1.090965
C25	H43	1.090671
C25	H44	1.086989

Total SCF energy

	Value	Units
Total Energy	-1589.09370095	Eh
Nuclear Repulsion	2521.87489278	Eh
Electronic Energy	-4110.96859372	Eh
One Electron Energy	-7190.19969621	Eh
Two Electron Energy	3079.23110248	Eh
Potential Energy	-3172.86952908	Eh
Kinetic Energy	1583.77582813	Eh
Virial Ratio	2.00335772
Dispersion correction	-0.027391357	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.05892	24.15304	-0.90588
y	1.29591	-0.36192	0.93399
z	-2.45601	1.74902	-0.70698
μ [Debye]			3.76390

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.09370095	Eh
Final Single Point Energy	-1589.1210923
Nuclear Repulsion	2521.87489278	Eh
Dispersion correction	-0.027391357	Eh

Report data

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