Fenpropathrin_CONF567_gas

Title:	Fenpropathrin_CONF567_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459435
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Fenpropathrin_CONF567_gas
O	0.266112	2.452234	0.066986
O	1.438262	1.609751	-1.644189
O	-1.045522	-2.673687	-0.502978
N	-2.498214	4.227950	-0.300208
C	3.794788	1.592835	0.433688
C	3.918870	2.915013	-0.255025
C	2.562884	2.485532	0.293388
C	3.902704	0.301885	-0.346012
C	4.322840	1.416868	1.841550
C	4.568793	4.081293	0.459415
C	4.170508	2.991044	-1.743949
C	1.418222	2.124724	-0.557453
C	-0.955013	2.140509	-0.595148
C	-1.552472	0.873846	-0.029314
C	-1.820634	3.308458	-0.419804
C	-1.096422	-0.339960	-0.526767
C	-2.497823	0.899224	0.987607
C	-1.576337	-1.529884	0.003015
C	-2.978322	-0.295550	1.499012
C	-2.524350	-1.513655	1.019758
C	-1.746830	-3.844857	-0.399108
C	-2.965862	-4.000763	-1.045399
C	-1.189492	-4.887444	0.322939
C	-3.626129	-5.216149	-0.964108
C	-1.857044	-6.102128	0.391670
C	-3.075143	-6.270267	-0.248287
H	2.263868	2.986453	1.207388
H	3.530819	0.354611	-1.363417
H	4.948544	-0.008515	-0.388553
H	3.348475	-0.490350	0.160377
H	4.151143	2.278816	2.482798
H	3.842397	0.561152	2.318575
H	5.397320	1.223787	1.825836
H	4.327226	4.133600	1.519033
H	5.655524	4.028715	0.369633
H	4.246554	5.021972	0.010324
H	3.717556	2.191995	-2.319783
H	3.789233	3.932829	-2.142061
H	5.246224	2.971405	-1.929197
H	-0.782252	2.017079	-1.668437
H	-0.363007	-0.371798	-1.322767
H	-2.867473	1.839062	1.376093
H	-3.715814	-0.281200	2.290208
H	-2.905215	-2.436323	1.437105
H	-3.388354	-3.180820	-1.612204
H	-0.237787	-4.747197	0.818321
H	-4.573398	-5.341824	-1.471506
H	-1.420953	-6.918808	0.951517
H	-3.593123	-7.218074	-0.192778

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C12	1.350757
O1	C13	1.423636
O2	C12	1.202744
O3	C18	1.358705
O3	C21	1.369037
N4	C15	1.148426
C5	C9	1.513895
C5	C8	1.511995
C5	C7	1.527802
C5	C6	1.495953
C6	C11	1.511951
C6	C7	1.524437
C6	C10	1.514277
C7	H27	1.084310
C7	C12	1.471178
C8	H30	1.091438
C8	H29	1.091760
C8	H28	1.084524
C9	H31	1.087949
C9	H32	1.091159
C9	H33	1.091803
C10	H34	1.088063
C10	H35	1.091700
C10	H36	1.091053
C11	H39	1.091727
C11	H38	1.091248
C11	H37	1.084080
C13	C14	1.510484
C13	H40	1.094089
C13	C15	1.464292
C14	C17	1.388690
C14	C16	1.388800
C16	H41	1.082833
C16	C18	1.388131
C17	H42	1.082062
C17	C19	1.385604
C18	C20	1.390237
C19	H43	1.081708
C19	C20	1.385480
C20	H44	1.081921
C21	C22	1.388538
C21	C23	1.385267
C22	C24	1.385541
C22	H45	1.082624
C23	C25	1.387734
C23	H46	1.082042
C24	C26	1.388218
C24	H47	1.081927
C25	C26	1.386211
C25	H48	1.081929
C26	H49	1.081537

Total SCF energy

	Value	Units
Total Energy	-1132.67590459	Eh
Nuclear Repulsion	2193.54056510	Eh
Electronic Energy	-3326.21646969	Eh
One Electron Energy	-5895.65374792	Eh
Two Electron Energy	2569.43727823	Eh
Potential Energy	-2260.39693557	Eh
Kinetic Energy	1127.72103098	Eh
Virial Ratio	2.00439371
Dispersion correction	-0.023242519	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.92023	-28.16686	0.75337
y	3.82752	-5.25686	-1.42933
z	4.26111	-3.59782	0.66328
μ [Debye]			4.43942

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67590459	Eh
Final Single Point Energy	-1132.69914711
Nuclear Repulsion	2193.5405651	Eh
Dispersion correction	-0.023242519	Eh

Report data

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