Fenpropathrin_CONF609_water

Title:	Fenpropathrin_CONF609_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459624
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_CONF609_water
O	0.472807	2.187289	0.931855
O	1.803672	0.627151	0.062721
O	-2.245514	-2.769528	-1.072673
N	0.595391	-0.485245	3.024946
C	3.855293	2.951207	-0.415874
C	2.936218	3.085711	-1.585510
C	2.348235	2.966343	-0.174603
C	4.668179	1.695627	-0.196920
C	4.600631	4.165838	0.095786
C	2.747997	4.430106	-2.253272
C	2.768975	1.961632	-2.580978
C	1.577490	1.797555	0.249845
C	-0.449179	1.177775	1.295344
C	-1.100494	0.506424	0.102570
C	0.158922	0.228560	2.235545
C	-1.336226	-0.859593	0.083700
C	-1.513173	1.303057	-0.961100
C	-2.007834	-1.424047	-0.994513
C	-2.151808	0.718584	-2.043207
C	-2.412286	-0.643512	-2.065618
C	-2.567916	-3.469823	0.066495
C	-1.997758	-4.724104	0.224238
C	-3.469721	-2.974873	1.000481
C	-2.332753	-5.489928	1.332759
C	-3.785121	-3.746226	2.109542
C	-3.219896	-5.003117	2.282516
H	1.961003	3.896840	0.224973
H	4.243846	0.792284	-0.623587
H	5.656947	1.831144	-0.641310
H	4.815238	1.520173	0.870673
H	5.485773	4.354548	-0.515136
H	4.000552	5.073510	0.102569
H	4.939269	3.994204	1.119253
H	2.732956	5.264043	-1.554741
H	3.548233	4.611549	-2.973875
H	1.803856	4.448845	-2.800550
H	2.926972	0.965445	-2.178735
H	1.766791	1.987208	-3.013751
H	3.479993	2.097695	-3.398879
H	-1.220050	1.707121	1.862171
H	-1.002724	-1.490067	0.898880
H	-1.342654	2.371499	-0.954643
H	-2.467550	1.333995	-2.874930
H	-2.924434	-1.095613	-2.905065
H	-1.300391	-5.098533	-0.514404
H	-3.925338	-2.001180	0.871019
H	-1.887644	-6.468681	1.455225
H	-4.484243	-3.360106	2.839692
H	-3.471875	-5.598912	3.149584

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	1.355491
O1	C13	1.414673
O2	C12	1.206656
O3	C21	1.375522
O3	C18	1.368547
N4	C15	1.150294
C5	C7	1.526324
C5	C9	1.514151
C5	C6	1.493599
C5	C8	1.511690
C6	C10	1.512855
C6	C7	1.533177
C6	C11	1.510788
C7	H27	1.084174
C7	C12	1.462966
C8	H30	1.091863
C8	H29	1.092479
C8	H28	1.085418
C9	H31	1.091931
C9	H32	1.088122
C9	H33	1.091613
C10	H35	1.092048
C10	H34	1.087944
C10	H36	1.091452
C11	H39	1.092255
C11	H38	1.091934
C11	H37	1.085887
C13	C15	1.467915
C13	H40	1.093500
C13	C14	1.515795
C14	C17	1.391518
C14	C16	1.386336
C16	H41	1.083162
C16	C18	1.390039
C17	H42	1.081983
C17	C19	1.385792
C18	C20	1.385670
C19	C20	1.386959
C19	H43	1.081752
C20	H44	1.082295
C21	C23	1.389445
C21	C22	1.386789
C22	C24	1.388354
C22	H45	1.082640
C23	H46	1.082786
C23	C25	1.387256
C24	C26	1.387821
C24	H47	1.082163
C25	H48	1.082118
C25	C26	1.388947
C26	H49	1.081791

Solvation input


CPCM Dielectric	-0.03715349Eh
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	-1132.68314448	Eh
Nuclear Repulsion	2242.83245785	Eh
Electronic Energy	-3375.51560233	Eh
One Electron Energy	-5995.57076040	Eh
Two Electron Energy	2620.05515807	Eh
Potential Energy	-2260.32842783	Eh
Kinetic Energy	1127.64528335	Eh
Virial Ratio	2.00446759
Dispersion correction	-0.024549461	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.88697	-22.63882	-0.75185
y	19.88695	-17.46607	2.42088
z	-11.01973	9.95358	-1.06615
μ [Debye]			6.99000

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68314448	Eh
Final Single Point Energy	-1132.70769394
CPCM Dielectric	-0.03715349	Eh
Nuclear Repulsion	2242.83245785	Eh
Dispersion correction	-0.024549461	Eh

Report data

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