Fenpropathrin_CONF576_gas

Title:	Fenpropathrin_CONF576_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459437
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_CONF576_gas
O	0.804395	1.463192	-0.403502
O	1.099414	3.664770	-0.625160
O	-1.289170	-3.013556	0.769514
N	-0.993052	2.508304	2.262421
C	3.918255	2.869500	-1.771454
C	4.149579	2.995619	-0.298848
C	2.974564	2.162535	-0.803296
C	3.450704	4.056541	-2.583329
C	4.800936	1.963256	-2.602622
C	5.266886	2.218046	0.364112
C	3.918573	4.313200	0.405744
C	1.570874	2.560238	-0.611651
C	-0.577621	1.687838	-0.188985
C	-1.315338	0.397027	-0.433972
C	-0.797824	2.159971	1.185312
C	-0.993405	-0.740644	0.294592
C	-2.326607	0.356815	-1.381082
C	-1.682814	-1.919992	0.064277
C	-3.013912	-0.828112	-1.600839
C	-2.698170	-1.970116	-0.887130
C	-2.218768	-3.938295	1.157358
C	-1.926299	-5.276366	0.944190
C	-3.395833	-3.562949	1.792658
C	-2.819750	-6.246351	1.373857
C	-4.283268	-4.542161	2.209230
C	-4.002068	-5.885217	2.001551
H	3.118475	1.089903	-0.735093
H	4.317610	4.629671	-2.917945
H	2.922248	3.716777	-3.475828
H	2.788106	4.732699	-2.054418
H	5.079670	1.041505	-2.096096
H	4.289022	1.681720	-3.524310
H	5.722197	2.478209	-2.882203
H	6.216559	2.745695	0.256314
H	5.067965	2.113854	1.431767
H	5.399484	1.215159	-0.036698
H	3.117781	4.913600	-0.011142
H	3.679793	4.141899	1.456493
H	4.834989	4.905613	0.371083
H	-0.954335	2.462478	-0.863707
H	-0.212891	-0.721399	1.045064
H	-2.579709	1.243838	-1.947520
H	-3.800247	-0.865036	-2.342547
H	-3.233679	-2.892334	-1.070824
H	-1.002642	-5.549801	0.451274
H	-3.613980	-2.517084	1.967920
H	-2.590059	-7.290697	1.209022
H	-5.198283	-4.250276	2.707358
H	-4.698123	-6.644254	2.331453

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	C13	1.416493
O1	C12	1.354373
O2	C12	1.201020
O3	C21	1.367376
O3	C18	1.359484
N4	C15	1.148744
C5	C8	1.512221
C5	C6	1.495990
C5	C9	1.513686
C5	C7	1.525674
C6	C11	1.511897
C6	C10	1.514104
C6	C7	1.526158
C7	C12	1.471476
C7	H27	1.084390
C8	H28	1.091775
C8	H30	1.084423
C8	H29	1.091448
C9	H33	1.091817
C9	H31	1.088065
C9	H32	1.091250
C10	H34	1.091748
C10	H35	1.091015
C10	H36	1.088124
C11	H39	1.091775
C11	H37	1.084224
C11	H38	1.091070
C13	H40	1.094180
C13	C15	1.469725
C13	C14	1.506797
C14	C16	1.388791
C14	C17	1.386109
C16	C18	1.385349
C16	H41	1.082950
C17	H42	1.082461
C17	C19	1.387348
C18	C20	1.392349
C19	C20	1.383202
C19	H43	1.081581
C20	H44	1.082127
C21	C22	1.386150
C21	C23	1.389235
C22	C24	1.386989
C22	H45	1.082070
C23	H46	1.082653
C23	C25	1.385615
C24	C26	1.386468
C24	H47	1.081937
C25	C26	1.387805
C25	H48	1.081934
C26	H49	1.081418

Total SCF energy

	Value	Units
Total Energy	-1132.67512461	Eh
Nuclear Repulsion	2157.77121615	Eh
Electronic Energy	-3290.44634076	Eh
One Electron Energy	-5824.18781486	Eh
Two Electron Energy	2533.74147410	Eh
Potential Energy	-2260.40083856	Eh
Kinetic Energy	1127.72571395	Eh
Virial Ratio	2.00438884
Dispersion correction	-0.022618478	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.85248	-26.56860	0.28388
y	11.95047	-13.15282	-1.20235
z	-10.07516	8.70131	-1.37385
μ [Debye]			4.69628

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67512461	Eh
Final Single Point Energy	-1132.69774309
Nuclear Repulsion	2157.77121615	Eh
Dispersion correction	-0.022618478	Eh

Report data

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