Fenpropathrin_CONF111_gas

Title:	Fenpropathrin_CONF111_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413046
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_CONF111_gas
O	0.899892	1.215460	0.493016
O	0.816262	3.014589	-0.833527
O	-2.475832	-2.861158	-0.655216
N	-0.754113	0.695222	3.318655
C	3.608344	2.082879	-1.883977
C	3.958383	2.832745	-0.636827
C	2.861778	1.770191	-0.592850
C	2.920839	2.781279	-3.035380
C	4.523237	0.987475	-2.390966
C	5.225551	2.500840	0.121418
C	3.614844	4.298848	-0.498812
C	1.445443	2.101749	-0.368188
C	-0.474442	1.392142	0.815293
C	-1.360564	0.584185	-0.101140
C	-0.617922	0.990833	2.217086
C	-1.504106	-0.784012	0.093776
C	-1.992161	1.213943	-1.164810
C	-2.304678	-1.518290	-0.770491
C	-2.777086	0.466248	-2.029864
C	-2.942272	-0.893444	-1.835867
C	-2.451215	-3.451630	0.579230
C	-1.698849	-4.606643	0.723663
C	-3.192622	-2.951456	1.642170
C	-1.690747	-5.266779	1.943513
C	-3.165437	-3.614081	2.858724
C	-2.416236	-4.771389	3.016040
H	3.155180	0.843673	-0.111912
H	2.351969	2.061293	-3.625963
H	2.234916	3.567466	-2.741333
H	3.673945	3.220011	-3.692870
H	3.971286	0.313021	-3.047505
H	5.344278	1.412349	-2.971749
H	4.957612	0.379629	-1.599912
H	5.462502	1.439123	0.129255
H	6.078929	3.027246	-0.310610
H	5.135778	2.818681	1.161290
H	2.692119	4.594228	-0.986510
H	3.524465	4.566047	0.555586
H	4.422398	4.901793	-0.918472
H	-0.748514	2.449013	0.746599
H	-1.006388	-1.272320	0.923327
H	-1.864767	2.276506	-1.321123
H	-3.275125	0.950555	-2.858947
H	-3.563811	-1.478886	-2.500490
H	-1.131022	-4.983388	-0.116827
H	-3.783986	-2.052447	1.524666
H	-1.105567	-6.169916	2.055112
H	-3.737192	-3.220597	3.688438
H	-2.400328	-5.283921	3.968124

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	1.350854
O1	C13	1.422629
O2	C12	1.202367
O3	C18	1.358630
O3	C21	1.368620
N4	C15	1.148646
C5	C7	1.523858
C5	C9	1.514588
C5	C8	1.512003
C5	C6	1.496733
C6	C10	1.513543
C6	C11	1.512126
C6	C7	1.527579
C7	C12	1.471872
C7	H27	1.084353
C8	H30	1.091763
C8	H29	1.083994
C8	H28	1.091229
C9	H32	1.091758
C9	H33	1.088083
C9	H31	1.091138
C10	H35	1.091790
C10	H36	1.091062
C10	H34	1.087865
C11	H38	1.091476
C11	H39	1.091696
C11	H37	1.084675
C13	C15	1.465148
C13	H40	1.093988
C13	C14	1.509257
C14	C17	1.388130
C14	C16	1.389446
C16	C18	1.388178
C16	H41	1.083662
C17	H42	1.081528
C17	C19	1.386893
C18	C20	1.389959
C19	C20	1.383360
C19	H43	1.081654
C20	H44	1.082024
C21	C22	1.385991
C21	C23	1.389136
C22	C24	1.387040
C22	H45	1.082029
C23	H46	1.082467
C23	C25	1.385574
C24	C26	1.386384
C24	H47	1.081918
C25	C26	1.387592
C25	H48	1.081739
C26	H49	1.081391

Total SCF energy

	Value	Units
Total Energy	-1132.67603355	Eh
Nuclear Repulsion	2212.58093810	Eh
Electronic Energy	-3345.25697165	Eh
One Electron Energy	-5933.92722990	Eh
Two Electron Energy	2588.67025825	Eh
Potential Energy	-2260.39666742	Eh
Kinetic Energy	1127.72063386	Eh
Virial Ratio	2.00439417
Dispersion correction	-0.023554464	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.32427	-27.65468	0.66959
y	13.50676	-13.55033	-0.04357
z	-11.47725	10.45017	-1.02708
μ [Debye]			3.11839

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67603355	Eh
Final Single Point Energy	-1132.69958802
Nuclear Repulsion	2212.5809381	Eh
Dispersion correction	-0.023554464	Eh

Report data

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