Fenpropathrin_CONF270_gas

Title:	Fenpropathrin_CONF270_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413003
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Fenpropathrin_CONF270_gas
O	0.376128	1.535346	0.796221
O	0.753219	2.840621	-0.978362
O	-2.821576	-2.492116	-0.494899
N	-1.869490	1.716383	3.215816
C	3.404541	1.193729	-1.272410
C	3.786890	2.282563	-0.319079
C	2.516441	1.478360	-0.065005
C	2.941365	1.524478	-2.673207
C	4.137063	-0.131225	-1.246706
C	4.904517	2.064459	0.678346
C	3.712930	3.733427	-0.737437
C	1.162650	2.044458	-0.176830
C	-0.996779	1.901754	0.759791
C	-1.769986	1.004638	-0.175759
C	-1.476026	1.791977	2.139515
C	-1.929864	-0.339549	0.143358
C	-2.269314	1.513112	-1.363878
C	-2.595044	-1.175672	-0.740918
C	-2.946743	0.668850	-2.232953
C	-3.107497	-0.670509	-1.932011
C	-2.015387	-3.174885	0.375039
C	-2.612676	-3.829627	1.439783
C	-0.644094	-3.257690	0.169745
C	-1.829123	-4.581256	2.303357
C	0.128708	-4.002387	1.045930
C	-0.458586	-4.665889	2.114322
H	2.597388	0.751697	0.735827
H	3.807622	1.585828	-3.335005
H	2.295240	0.731452	-3.053461
H	2.390177	2.454211	-2.757900
H	3.523650	-0.907108	-1.707854
H	5.067080	-0.067403	-1.815039
H	4.386176	-0.472250	-0.243857
H	4.788789	2.744323	1.524039
H	4.936420	1.054287	1.081651
H	5.874100	2.269651	0.220209
H	3.578041	4.370135	0.138609
H	4.653814	4.024146	-1.208681
H	2.909010	3.962732	-1.428335
H	-1.111417	2.944766	0.449109
H	-1.547860	-0.725005	1.081168
H	-2.120972	2.554247	-1.616112
H	-3.343028	1.057004	-3.161469
H	-3.630113	-1.333874	-2.608522
H	-3.682303	-3.752700	1.583274
H	-0.186543	-2.747849	-0.668624
H	-2.295176	-5.094556	3.133789
H	1.196935	-4.068653	0.887639
H	0.149477	-5.247611	2.793649

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	1.350792
O1	C13	1.421427
O2	C12	1.201650
O3	C21	1.368542
O3	C18	1.358259
N4	C15	1.148456
C5	C8	1.512005
C5	C9	1.514184
C5	C7	1.525635
C5	C6	1.496860
C6	C10	1.513775
C6	C11	1.511787
C6	C7	1.524905
C7	H27	1.084400
C7	C12	1.471639
C8	H28	1.091852
C8	H29	1.091312
C8	H30	1.084152
C9	H33	1.088146
C9	H31	1.091296
C9	H32	1.091791
C10	H34	1.091240
C10	H36	1.091826
C10	H35	1.088173
C11	H39	1.084531
C11	H38	1.091719
C11	H37	1.091352
C13	C14	1.509278
C13	C15	1.464707
C13	H40	1.094321
C14	C16	1.390768
C14	C17	1.385461
C16	H41	1.083509
C16	C18	1.386907
C17	C19	1.388157
C17	H42	1.081476
C18	C20	1.391582
C19	H43	1.081595
C19	C20	1.382133
C20	H44	1.082057
C21	C23	1.389045
C21	C22	1.385323
C22	H45	1.081947
C22	C24	1.387322
C23	C25	1.385459
C23	H46	1.082660
C24	H47	1.081804
C24	C26	1.386098
C25	C26	1.388024
C25	H48	1.081922
C26	H49	1.081493

Total SCF energy

	Value	Units
Total Energy	-1132.67555433	Eh
Nuclear Repulsion	2257.14338220	Eh
Electronic Energy	-3389.81893653	Eh
One Electron Energy	-6022.85115080	Eh
Two Electron Energy	2633.03221427	Eh
Potential Energy	-2260.40531630	Eh
Kinetic Energy	1127.72976197	Eh
Virial Ratio	2.00438562
Dispersion correction	-0.024012765	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.72552	-30.52854	1.19698
y	5.45482	-5.97175	-0.51693
z	-9.53298	8.52556	-1.00741
μ [Debye]			4.18808

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67555433	Eh
Final Single Point Energy	-1132.6995671
Nuclear Repulsion	2257.1433822	Eh
Dispersion correction	-0.024012765	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License