Fenpropathrin_CONF216_water

Title:	Fenpropathrin_CONF216_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459537
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_CONF216_water
O	0.226467	2.627743	0.478254
O	0.772674	2.061159	-1.609689
O	-1.519961	-2.006501	1.243472
N	-2.374224	3.889382	2.042225
C	3.342939	0.898511	-0.156897
C	3.756482	2.251994	-0.637008
C	2.446527	2.108477	0.129661
C	2.897320	-0.169719	-1.128232
C	4.011445	0.282325	1.052451
C	4.845906	3.007622	0.093919
C	3.773022	2.586952	-2.110383
C	1.116812	2.248709	-0.468346
C	-1.130714	2.690915	0.080538
C	-1.749892	1.327963	-0.139724
C	-1.814248	3.367780	1.183765
C	-1.342233	0.245074	0.627052
C	-2.741933	1.180292	-1.097714
C	-1.937309	-0.991742	0.427367
C	-3.338899	-0.059724	-1.273548
C	-2.946331	-1.151760	-0.515810
C	-1.472419	-3.296459	0.771970
C	-0.961539	-3.604166	-0.483342
C	-1.900714	-4.297850	1.631419
C	-0.898561	-4.932607	-0.878879
C	-1.818962	-5.622998	1.226987
C	-1.325954	-5.945855	-0.029977
H	2.484288	2.453455	1.156821
H	2.194141	-0.850021	-0.644057
H	2.424838	0.199823	-2.032417
H	3.762201	-0.762297	-1.433543
H	3.366438	-0.482797	1.487920
H	4.946234	-0.202295	0.763967
H	4.236811	1.000331	1.837832
H	4.780453	4.072653	-0.135674
H	4.794133	2.908456	1.176166
H	5.830593	2.662581	-0.227129
H	3.590991	3.653044	-2.257771
H	4.764739	2.370693	-2.513442
H	3.053834	2.043845	-2.714376
H	-1.260312	3.309560	-0.813353
H	-0.567668	0.344680	1.377879
H	-3.047697	2.025040	-1.701712
H	-4.119201	-0.181182	-2.012625
H	-3.424871	-2.111246	-0.663187
H	-0.613829	-2.823133	-1.148344
H	-2.289368	-4.041743	2.609349
H	-0.504987	-5.174226	-1.857727
H	-2.150919	-6.404016	1.898744
H	-1.270919	-6.979212	-0.345121

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	1.353674
O1	C13	1.415666
O2	C12	1.206760
O3	C21	1.374251
O3	C18	1.367458
N4	C15	1.150041
C5	C7	1.532869
C5	C9	1.512980
C5	C8	1.511021
C5	C6	1.494470
C6	C7	1.524585
C6	C11	1.511061
C6	C10	1.513959
C7	H27	1.084202
C7	C12	1.464725
C8	H28	1.091649
C8	H30	1.091963
C8	H29	1.085058
C9	H33	1.087725
C9	H32	1.091746
C9	H31	1.091366
C10	H36	1.091666
C10	H34	1.091461
C10	H35	1.088013
C11	H38	1.092120
C11	H37	1.091518
C11	H39	1.084898
C13	C14	1.513121
C13	C15	1.463719
C13	H40	1.094787
C14	C16	1.388085
C14	C17	1.386974
C16	H41	1.083334
C16	C18	1.386976
C17	H42	1.082545
C17	C19	1.387417
C18	C20	1.390437
C19	C20	1.385936
C19	H43	1.081600
C20	H44	1.082282
C21	C23	1.387398
C21	C22	1.389781
C22	H45	1.083117
C22	C24	1.387505
C23	C25	1.387900
C23	H46	1.083047
C24	C26	1.389234
C24	H47	1.082323
C25	H48	1.082332
C25	C26	1.388255
C26	H49	1.081745

Solvation input


CPCM Dielectric	-0.03385117Eh
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	-1132.68392239	Eh
Nuclear Repulsion	2245.41401730	Eh
Electronic Energy	-3378.09793969	Eh
One Electron Energy	-5999.86134432	Eh
Two Electron Energy	2621.76340463	Eh
Potential Energy	-2260.33290215	Eh
Kinetic Energy	1127.64897976	Eh
Virial Ratio	2.00446499
Dispersion correction	-0.024358227	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.08240	-27.77405	1.30835
y	-2.71109	1.31991	-1.39118
z	-7.78295	6.63189	-1.15105
μ [Debye]			5.66775

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68392239	Eh
Final Single Point Energy	-1132.70828062
CPCM Dielectric	-0.03385117	Eh
Nuclear Repulsion	2245.4140173	Eh
Dispersion correction	-0.024358227	Eh

Report data

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