pyriofenone_CONF10_gas

Title:	pyriofenone_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396669
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_CONF10_gas
Cl	5.116173	0.953991	0.581952
O	-0.260948	1.384185	0.265782
O	-2.806865	2.298875	0.248972
O	-4.860354	0.597583	0.295016
O	0.679637	-2.360745	1.268944
O	0.334045	-0.822560	-2.052879
N	2.369259	0.203183	-2.133017
C	-0.993275	-0.883768	0.518534
C	-2.068231	-1.784457	0.573107
C	-1.270265	0.484998	0.370872
C	0.405012	-1.367353	0.632293
C	1.510877	-0.624849	-0.052614
C	-2.569276	0.966575	0.321910
C	-3.367346	-1.295379	0.492933
C	-3.634596	0.062953	0.372721
C	2.660121	-0.233540	0.620003
C	-1.899943	-3.274356	0.682473
C	1.431558	-0.388925	-1.436304
C	3.645900	0.404856	-0.146147
C	2.871031	-0.430187	2.089383
C	3.460366	0.603976	-1.494853
C	0.112832	2.020233	1.472877
C	-2.857224	2.815954	-1.066588
C	-5.976087	-0.250284	0.402134
C	0.209122	-0.576240	-3.439607
H	-4.180201	-2.008702	0.519708
H	-2.844982	-3.771385	0.465478
H	-1.156022	-3.659426	-0.012951
H	-1.584286	-3.573355	1.680290
H	1.971327	-0.738476	2.610520
H	3.625014	-1.199362	2.262366
H	3.240203	0.486305	2.547931
H	4.220793	1.101011	-2.085561
H	-0.690344	2.646264	1.867300
H	0.400112	1.293949	2.239780
H	0.974877	2.645256	1.247831
H	-3.657710	2.356857	-1.653017
H	-1.909016	2.679365	-1.592714
H	-3.058861	3.882490	-0.981813
H	-6.022735	-0.979189	-0.412517
H	-6.854152	0.388593	0.346062
H	-5.994934	-0.787299	1.355058
H	1.000222	-1.062458	-4.012047
H	-0.754447	-0.990496	-3.725902
H	0.229128	0.490756	-3.666019

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	1.730139
O2	C22	1.414690
O2	C10	1.355840
O3	C23	1.414427
O3	C13	1.355283
O4	C24	1.405423
O4	C15	1.339533
O5	C11	1.211433
O6	C25	1.413964
O6	C18	1.331442
N7	C21	1.326048
N7	C18	1.309689
C8	C9	1.403478
C8	C10	1.404296
C8	C11	1.483914
C9	C17	1.503357
C9	C14	1.390441
C10	C13	1.386270
C11	C12	1.497781
C12	C16	1.387911
C12	C18	1.405898
C13	C15	1.397863
C14	H26	1.081795
C14	C15	1.389582
C16	C20	1.497408
C16	C19	1.402247
C17	H29	1.088429
C17	H27	1.089598
C17	H28	1.088720
C19	C21	1.375892
C20	H30	1.084478
C20	H31	1.090891
C20	H32	1.089271
C21	H33	1.083618
C22	H34	1.092051
C22	H36	1.088311
C22	H35	1.094604
C23	H38	1.092961
C23	H39	1.088735
C23	H37	1.093365
C24	H41	1.087339
C24	H40	1.094137
C24	H42	1.093986
C25	H43	1.090841
C25	H45	1.090937
C25	H44	1.087216

Total SCF energy

	Value	Units
Total Energy	-1589.09569792	Eh
Nuclear Repulsion	2510.21655984	Eh
Electronic Energy	-4099.31225776	Eh
One Electron Energy	-7167.27330360	Eh
Two Electron Energy	3067.96104583	Eh
Potential Energy	-3172.87650564	Eh
Kinetic Energy	1583.78080772	Eh
Virial Ratio	2.00335582
Dispersion correction	-0.025615125	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.65264	26.13380	-1.51885
y	-2.41388	2.66634	0.25246
z	-1.78478	1.38467	-0.40011
μ [Debye]			4.04356

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.09569792	Eh
Final Single Point Energy	-1589.12131305
Nuclear Repulsion	2510.21655984	Eh
Dispersion correction	-0.025615125	Eh

Report data

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