Fenpropathrin_CONF334_water

Title:	Fenpropathrin_CONF334_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459568
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_CONF334_water
O	0.351833	2.149562	-0.517393
O	1.636936	0.325829	-0.410962
O	-2.261686	-2.686066	1.255393
N	-2.195658	2.994961	-2.445110
C	3.654915	1.997168	1.240084
C	3.855296	2.640459	-0.095608
C	2.434918	2.432725	0.440929
C	3.990892	0.538008	1.455529
C	3.907642	2.793642	2.502741
C	4.319775	4.076505	-0.186432
C	4.336492	1.834289	-1.279139
C	1.492662	1.503105	-0.189039
C	-0.697391	1.358973	-1.064170
C	-1.498194	0.680314	0.020439
C	-1.529787	2.290602	-1.826100
C	-1.511599	-0.705135	0.086911
C	-2.176799	1.444694	0.962874
C	-2.230599	-1.328581	1.100315
C	-2.876171	0.807908	1.975221
C	-2.913018	-0.576524	2.045934
C	-2.137314	-3.504206	0.156182
C	-2.918406	-3.319833	-0.977462
C	-1.242565	-4.558851	0.242365
C	-2.785669	-4.202734	-2.038578
C	-1.130379	-5.443220	-0.822031
C	-1.893345	-5.264990	-1.967098
H	1.960042	3.343548	0.788844
H	3.973032	-0.075356	0.560708
H	4.997482	0.469148	1.872876
H	3.310566	0.088455	2.180805
H	3.411585	2.315561	3.349450
H	4.975594	2.831109	2.726515
H	3.540342	3.816617	2.451473
H	3.909860	4.714384	0.593790
H	5.408678	4.127290	-0.121059
H	4.028202	4.508281	-1.145433
H	5.428001	1.813214	-1.290157
H	3.991357	0.804698	-1.298417
H	4.011025	2.304925	-2.208675
H	-0.313087	0.621187	-1.774853
H	-0.963388	-1.283374	-0.646305
H	-2.165008	2.526482	0.909650
H	-3.409611	1.392180	2.712686
H	-3.467048	-1.072927	2.832292
H	-3.624103	-2.500580	-1.035877
H	-0.643827	-4.689307	1.134695
H	-3.390001	-4.059539	-2.924508
H	-0.435164	-6.269572	-0.754695
H	-1.798002	-5.951844	-2.797256

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	1.351745
O1	C13	1.422978
O2	C12	1.206666
O3	C21	1.375895
O3	C18	1.366668
N4	C15	1.150078
C5	C8	1.512761
C5	C9	1.514115
C5	C6	1.496011
C5	C7	1.522088
C6	C7	1.532481
C6	C10	1.512024
C6	C11	1.510697
C7	H27	1.084505
C7	C12	1.465912
C8	H28	1.085006
C8	H29	1.091853
C8	H30	1.091314
C9	H33	1.088125
C9	H32	1.091788
C9	H31	1.091581
C10	H34	1.087964
C10	H36	1.091388
C10	H35	1.092045
C11	H39	1.091542
C11	H38	1.086070
C11	H37	1.091768
C13	C14	1.509384
C13	C15	1.463336
C13	H40	1.094115
C14	C16	1.387107
C14	C17	1.390311
C16	H41	1.082821
C16	C18	1.390192
C17	H42	1.083161
C17	C19	1.385447
C18	C20	1.387617
C19	C20	1.386726
C19	H43	1.081567
C20	H44	1.082462
C21	C23	1.385741
C21	C22	1.388973
C22	C24	1.386759
C22	H45	1.082865
C23	C25	1.388392
C23	H46	1.082478
C24	C26	1.389151
C24	H47	1.081940
C25	H48	1.081996
C25	C26	1.387466
C26	H49	1.081675

Solvation input


CPCM Dielectric	-0.03240948Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1132.68384464	Eh
Nuclear Repulsion	2221.10937241	Eh
Electronic Energy	-3353.79321705	Eh
One Electron Energy	-5951.38816730	Eh
Two Electron Energy	2597.59495025	Eh
Potential Energy	-2260.34343903	Eh
Kinetic Energy	1127.65959438	Eh
Virial Ratio	2.00445547
Dispersion correction	-0.023548431	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.49234	-29.21964	1.27270
y	9.53554	-9.75863	-0.22309
z	5.81796	-4.96088	0.85709
μ [Debye]			3.94112

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68384464	Eh
Final Single Point Energy	-1132.70739307
CPCM Dielectric	-0.03240948	Eh
Nuclear Repulsion	2221.10937241	Eh
Dispersion correction	-0.023548431	Eh

Report data

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