pyriofenone_CONF21_gas

Title:	pyriofenone_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396664
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_CONF21_gas
Cl	4.046324	1.099221	1.819220
O	-0.491326	0.977616	-1.129476
O	-2.687026	2.307449	-0.080740
O	-4.369024	1.019960	1.518724
O	0.222165	-2.803767	-0.745731
O	1.427092	-1.046115	-2.821309
N	3.155403	0.114240	-1.889009
C	-1.056972	-0.983163	0.057062
C	-1.965645	-1.683997	0.862322
C	-1.317361	0.360077	-0.259546
C	0.179380	-1.636049	-0.445998
C	1.435924	-0.813809	-0.503699
C	-2.435189	1.013857	0.241032
C	-3.066726	-1.013082	1.382095
C	-3.314031	0.320756	1.079700
C	2.041365	-0.320174	0.638288
C	-1.791210	-3.130567	1.231119
C	2.046584	-0.571862	-1.747544
C	3.224724	0.412597	0.460988
C	1.488412	-0.537234	2.013412
C	3.740628	0.597960	-0.799633
C	0.152956	2.176363	-0.725257
C	-3.486368	2.470106	-1.238489
C	-5.284652	0.394714	2.382669
C	2.009516	-0.800049	-4.085953
H	-3.742212	-1.561532	2.024644
H	-2.504993	-3.409017	2.005428
H	-1.949736	-3.782311	0.374063
H	-0.792477	-3.350857	1.607991
H	1.091835	0.392558	2.424844
H	0.688295	-1.271224	2.032248
H	2.270427	-0.877792	2.691127
H	4.657335	1.158217	-0.941541
H	-0.428780	3.059679	-0.986604
H	0.347930	2.191959	0.349168
H	1.107187	2.210964	-1.249562
H	-3.015851	2.029962	-2.122006
H	-3.601622	3.540808	-1.398495
H	-4.478600	2.029288	-1.111710
H	-4.813109	0.064651	3.312966
H	-5.777102	-0.462899	1.914530
H	-6.039197	1.140120	2.621858
H	2.074545	0.267153	-4.303356
H	3.010203	-1.227194	-4.162988
H	1.354172	-1.278667	-4.809065

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	1.729530
O2	C10	1.349247
O2	C22	1.419678
O3	C13	1.356591
O3	C23	1.416258
O4	C24	1.405599
O4	C15	1.339641
O5	C11	1.206332
O6	C25	1.413892
O6	C18	1.327274
N7	C21	1.327860
N7	C18	1.311575
C8	C10	1.404399
C8	C9	1.401891
C8	C11	1.485899
C9	C14	1.390205
C9	C17	1.502998
C10	C13	1.388361
C11	C12	1.502768
C12	C16	1.383607
C12	C18	1.406625
C13	C15	1.398612
C14	H26	1.081641
C14	C15	1.389866
C16	C19	1.403113
C16	C20	1.497945
C17	H28	1.088322
C17	H29	1.089967
C17	H27	1.089300
C19	C21	1.374657
C20	H32	1.089415
C20	H31	1.085948
C20	H30	1.091358
C21	H33	1.083687
C22	H34	1.089480
C22	H35	1.092084
C22	H36	1.089335
C23	H37	1.093488
C23	H38	1.088709
C23	H39	1.093123
C24	H42	1.087281
C24	H40	1.093959
C24	H41	1.094149
C25	H44	1.090762
C25	H45	1.086942
C25	H43	1.091060

Total SCF energy

	Value	Units
Total Energy	-1589.09402621	Eh
Nuclear Repulsion	2511.77868714	Eh
Electronic Energy	-4100.87271335	Eh
One Electron Energy	-7170.15203793	Eh
Two Electron Energy	3069.27932458	Eh
Potential Energy	-3172.86862647	Eh
Kinetic Energy	1583.77460025	Eh
Virial Ratio	2.00335870
Dispersion correction	-0.026442026	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.99363	22.57215	-1.42149
y	-0.83743	1.44198	0.60455
z	-1.89434	2.36826	0.47392
μ [Debye]			4.10696

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.09402621	Eh
Final Single Point Energy	-1589.12046824
Nuclear Repulsion	2511.77868714	Eh
Dispersion correction	-0.026442026	Eh

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