pyriofenone_CONF1_gas

Title:	pyriofenone_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396670
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_CONF1_gas
Cl	5.037343	1.153412	0.532254
O	-0.196820	1.377006	0.871287
O	-2.729410	2.390060	0.338710
O	-4.744624	0.721186	-0.132308
O	0.645227	-2.248188	1.533484
O	0.449969	-1.282241	-1.920539
N	2.438596	-0.171644	-2.109454
C	-0.979142	-0.826775	0.571542
C	-2.034844	-1.716771	0.357794
C	-1.224281	0.550964	0.566142
C	0.403687	-1.317546	0.802613
C	1.519889	-0.655899	0.050842
C	-2.497234	1.052665	0.331237
C	-3.302763	-1.208646	0.098512
C	-3.545891	0.160099	0.086304
C	2.614909	-0.087979	0.686254
C	-1.841882	-3.206504	0.342333
C	1.496202	-0.682144	-1.351725
C	3.617432	0.432314	-0.141479
C	2.727718	0.008168	2.174189
C	3.485186	0.379833	-1.512408
C	0.187329	2.347336	-0.089992
C	-3.148812	2.898399	1.591819
C	-5.846146	-0.114731	-0.380662
C	0.358368	-1.271228	-3.331762
H	-4.104735	-1.908932	-0.092824
H	-1.007108	-3.499367	-0.293974
H	-1.637013	-3.595831	1.337961
H	-2.735550	-3.701459	-0.035762
H	1.786588	-0.189328	2.675980
H	3.460841	-0.708600	2.546272
H	3.068331	0.999549	2.469040
H	4.253196	0.796557	-2.153346
H	1.258403	2.506695	0.032177
H	0.003707	2.003684	-1.110481
H	-0.334057	3.292986	0.057186
H	-3.315227	3.966730	1.463248
H	-2.388703	2.750507	2.364081
H	-4.083166	2.440412	1.925999
H	-5.709151	-0.720408	-1.281495
H	-6.701785	0.539575	-0.530037
H	-6.058378	-0.781411	0.460824
H	1.192722	-1.796370	-3.798114
H	-0.572274	-1.780474	-3.568886
H	0.326622	-0.255512	-3.728977

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	1.729175
O2	C22	1.418862
O2	C10	1.353194
O3	C13	1.357419
O3	C23	1.415835
O4	C24	1.404916
O4	C15	1.341481
O5	C11	1.207729
O6	C18	1.333518
O6	C25	1.414236
N7	C18	1.312581
N7	C21	1.325119
C8	C9	1.397243
C8	C10	1.399388
C8	C11	1.485418
C9	C14	1.390337
C9	C17	1.502258
C10	C13	1.388270
C11	C12	1.499614
C12	C16	1.387570
C12	C18	1.403012
C13	C15	1.398695
C14	H26	1.081744
C14	C15	1.390224
C16	C20	1.495300
C16	C19	1.400321
C17	H28	1.088495
C17	H29	1.089302
C17	H27	1.089726
C19	C21	1.378292
C20	H32	1.088940
C20	H30	1.084677
C20	H31	1.090721
C21	H33	1.083651
C22	H36	1.089843
C22	H34	1.089734
C22	H35	1.092342
C23	H38	1.093630
C23	H37	1.088832
C23	H39	1.092907
C24	H41	1.087450
C24	H40	1.094126
C24	H42	1.094351
C25	H45	1.091085
C25	H43	1.090598
C25	H44	1.087039

Total SCF energy

	Value	Units
Total Energy	-1589.09686287	Eh
Nuclear Repulsion	2511.92912739	Eh
Electronic Energy	-4101.02599025	Eh
One Electron Energy	-7170.55687398	Eh
Two Electron Energy	3069.53088372	Eh
Potential Energy	-3172.87521539	Eh
Kinetic Energy	1583.77835253	Eh
Virial Ratio	2.00335812
Dispersion correction	-0.026528974	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.12006	26.62279	-1.49728
y	-1.91745	2.25145	0.33400
z	-2.34527	1.81749	-0.52778
μ [Debye]			4.12362

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.09686287	Eh
Final Single Point Energy	-1589.12339184
Nuclear Repulsion	2511.92912739	Eh
Dispersion correction	-0.026528974	Eh

Report data

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