pyriofenone_CONF16_gas

Title:	pyriofenone_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396667
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_CONF16_gas
Cl	4.940527	1.357656	0.254071
O	-0.161738	1.290943	0.943740
O	-2.731711	2.258483	0.632275
O	-4.800443	0.402013	0.111220
O	0.767502	-2.286835	1.548813
O	0.475595	-1.529730	-1.915666
N	2.381918	-0.307887	-2.232531
C	-0.910125	-0.921779	0.597168
C	-1.958974	-1.832821	0.408144
C	-1.178807	0.444728	0.643291
C	0.489646	-1.387860	0.793993
C	1.559926	-0.726123	-0.019932
C	-2.479468	0.927653	0.495880
C	-3.236807	-1.337940	0.208515
C	-3.512944	0.024898	0.252446
C	2.634822	-0.059178	0.548396
C	-1.732847	-3.316449	0.358985
C	1.497731	-0.833154	-1.417380
C	3.569545	0.487456	-0.339388
C	2.794607	0.124203	2.023262
C	3.403384	0.348572	-1.700166
C	0.202674	2.243326	-0.042474
C	-3.040059	2.637625	1.963244
C	-5.116170	1.449518	-0.788166
C	0.346413	-1.612690	-3.321905
H	-4.058962	-2.018026	0.024205
H	-2.628935	-3.825347	0.006860
H	-0.914648	-3.580530	-0.310497
H	-1.484482	-3.714661	1.341484
H	2.949288	1.176326	2.261590
H	1.937347	-0.228322	2.585410
H	3.673080	-0.416286	2.377896
H	4.120667	0.780968	-2.387783
H	0.295418	1.785506	-1.030799
H	-0.508539	3.067299	-0.100583
H	1.177429	2.633571	0.245678
H	-2.211101	2.427192	2.643700
H	-3.934776	2.128606	2.331921
H	-3.224823	3.710876	1.956199
H	-6.123715	1.251825	-1.152321
H	-4.436883	1.472429	-1.643585
H	-5.104526	2.428745	-0.309477
H	-0.554073	-2.194733	-3.500634
H	0.238465	-0.627665	-3.778472
H	1.201505	-2.111244	-3.780054

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	1.728882
O2	C22	1.418608
O2	C10	1.356753
O3	C23	1.417852
O3	C13	1.361374
O4	C15	1.349005
O4	C24	1.416279
O5	C11	1.206281
O6	C18	1.333518
O6	C25	1.414595
N7	C18	1.312312
N7	C21	1.325799
C8	C10	1.393434
C8	C9	1.402074
C8	C11	1.488399
C9	C14	1.384780
C9	C17	1.501567
C10	C13	1.395230
C11	C12	1.498622
C12	C16	1.386800
C12	C18	1.402920
C13	C15	1.393664
C14	C15	1.391226
C14	H26	1.082786
C16	C20	1.494787
C16	C19	1.400241
C17	H29	1.088835
C17	H27	1.089010
C17	H28	1.089676
C19	C21	1.377902
C20	H30	1.089812
C20	H31	1.084057
C20	H32	1.090692
C21	H33	1.083641
C22	H35	1.090015
C22	H36	1.088793
C22	H34	1.093155
C23	H37	1.092920
C23	H39	1.089062
C23	H38	1.093408
C24	H42	1.090029
C24	H40	1.089421
C24	H41	1.092565
C25	H44	1.091046
C25	H45	1.090706
C25	H43	1.087011

Total SCF energy

	Value	Units
Total Energy	-1589.09370845	Eh
Nuclear Repulsion	2519.93650459	Eh
Electronic Energy	-4109.03021303	Eh
One Electron Energy	-7186.35184804	Eh
Two Electron Energy	3077.32163500	Eh
Potential Energy	-3172.86779426	Eh
Kinetic Energy	1583.77408581	Eh
Virial Ratio	2.00335883
Dispersion correction	-0.027294715	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.35676	24.44271	-0.91405
y	1.58784	-0.65312	0.93472
z	-2.63584	1.92020	-0.71564
μ [Debye]			3.78834

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.09370845	Eh
Final Single Point Energy	-1589.12100316
Nuclear Repulsion	2519.93650459	Eh
Dispersion correction	-0.027294715	Eh

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