Fenpropathrin_CONF253_gas

Title:	Fenpropathrin_CONF253_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413010
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_CONF253_gas
O	0.329459	2.195739	-0.621485
O	1.727602	0.460231	-0.488993
O	-1.973423	-2.773049	1.370448
N	-2.413820	2.761035	-2.368609
C	3.555957	2.439162	1.137731
C	3.954853	2.674631	-0.285245
C	2.475045	2.677740	0.088084
C	3.732510	1.077971	1.772176
C	3.723094	3.538229	2.165449
C	4.525517	4.012790	-0.704587
C	4.542936	1.555426	-1.115031
C	1.531915	1.637466	-0.353411
C	-0.692653	1.307084	-1.043305
C	-1.356731	0.609669	0.120120
C	-1.652167	2.134267	-1.780064
C	-1.351062	-0.774319	0.178859
C	-1.955174	1.355634	1.128847
C	-1.973537	-1.418683	1.242255
C	-2.551682	0.703107	2.193739
C	-2.572374	-0.682226	2.252751
C	-2.140947	-3.562479	0.267671
C	-3.082956	-3.271727	-0.711939
C	-1.367831	-4.710899	0.183687
C	-3.238533	-4.138260	-1.782381
C	-1.541907	-5.573860	-0.887511
C	-2.471480	-5.290511	-1.877007
H	2.021958	3.662449	0.122671
H	4.736318	1.003714	2.194903
H	3.023203	0.950839	2.591705
H	3.592163	0.242902	1.094789
H	4.741882	3.544067	2.557653
H	3.513016	4.533198	1.778487
H	3.048234	3.370952	3.006364
H	4.059170	4.861263	-0.208175
H	5.596443	4.054978	-0.496743
H	4.393543	4.156584	-1.778102
H	5.624491	1.527630	-0.969049
H	4.150407	0.570406	-0.887736
H	4.362999	1.738953	-2.175656
H	-0.294882	0.561226	-1.739130
H	-0.855364	-1.349051	-0.593516
H	-1.962038	2.437011	1.080935
H	-3.020838	1.276007	2.982164
H	-3.047459	-1.196723	3.077504
H	-3.694016	-2.381073	-0.640538
H	-0.641094	-4.923202	0.956684
H	-3.972883	-3.910353	-2.543561
H	-0.940221	-6.470917	-0.949711
H	-2.601178	-5.964096	-2.713027

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	1.352565
O1	C13	1.418574
O2	C12	1.201065
O3	C18	1.360419
O3	C21	1.366522
N4	C15	1.148625
C5	C7	1.525467
C5	C9	1.513964
C5	C6	1.496471
C5	C8	1.512128
C6	C7	1.526177
C6	C10	1.513993
C6	C11	1.512285
C7	H27	1.084498
C7	C12	1.471931
C8	H30	1.084385
C8	H28	1.091715
C8	H29	1.091287
C9	H32	1.088042
C9	H31	1.091690
C9	H33	1.091126
C10	H36	1.091113
C10	H35	1.091724
C10	H34	1.088031
C11	H39	1.091323
C11	H37	1.091716
C11	H38	1.084438
C13	C14	1.510280
C13	C15	1.465508
C13	H40	1.094851
C14	C16	1.385246
C14	C17	1.390010
C16	H41	1.082865
C16	C18	1.390500
C17	H42	1.082460
C17	C19	1.384055
C18	C20	1.386390
C19	C20	1.386744
C19	H43	1.081636
C20	H44	1.081957
C21	C22	1.389803
C21	C23	1.386950
C22	H45	1.082477
C22	C24	1.385976
C23	H46	1.082009
C23	C25	1.386531
C24	C26	1.387446
C24	H47	1.081946
C25	C26	1.386901
C25	H48	1.081946
C26	H49	1.081419

Total SCF energy

	Value	Units
Total Energy	-1132.67549506	Eh
Nuclear Repulsion	2216.48139262	Eh
Electronic Energy	-3349.15688768	Eh
One Electron Energy	-5941.58067170	Eh
Two Electron Energy	2592.42378402	Eh
Potential Energy	-2260.39788668	Eh
Kinetic Energy	1127.72239162	Eh
Virial Ratio	2.00439213
Dispersion correction	-0.023485816	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.80848	-28.75123	1.05725
y	11.25553	-11.50990	-0.25437
z	5.19293	-4.42210	0.77083
μ [Debye]			3.38800

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67549506	Eh
Final Single Point Energy	-1132.69898087
Nuclear Repulsion	2216.48139262	Eh
Dispersion correction	-0.023485816	Eh

Report data

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