Fenpropathrin_CONF717_water

Title:	Fenpropathrin_CONF717_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459658
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_CONF717_water
O	0.475430	1.892824	0.375711
O	0.315367	3.080066	-1.499213
O	-2.137878	-2.388041	-1.056949
N	-1.291688	1.549418	3.131865
C	3.492371	1.893279	0.083148
C	3.089407	0.772621	-0.821835
C	2.411889	2.138848	-0.967821
C	3.182975	1.859551	1.563611
C	4.794226	2.626477	-0.165621
C	3.986428	0.373166	-1.973892
C	2.334021	-0.428170	-0.297539
C	0.990344	2.420062	-0.741946
C	-0.914800	2.081372	0.600256
C	-1.763471	1.170414	-0.253247
C	-1.107819	1.782852	2.020760
C	-1.530503	-0.200520	-0.222620
C	-2.753098	1.706551	-1.061722
C	-2.317030	-1.035240	-1.002139
C	-3.525135	0.857619	-1.843668
C	-3.316077	-0.510079	-1.815219
C	-1.579525	-3.057325	0.007592
C	-2.064893	-2.901315	1.299894
C	-0.552875	-3.947481	-0.265915
C	-1.500645	-3.643815	2.326638
C	-0.008082	-4.695701	0.769279
C	-0.473908	-4.543232	2.067408
H	2.757356	2.699870	-1.829384
H	4.063499	1.496314	2.097142
H	2.975142	2.864342	1.935086
H	2.352934	1.222109	1.849896
H	5.635541	2.058044	0.235963
H	4.992504	2.817617	-1.218231
H	4.780776	3.593343	0.340840
H	4.451449	1.218977	-2.475693
H	4.782018	-0.287891	-1.623991
H	3.412570	-0.173327	-2.724468
H	1.729189	-0.245685	0.584813
H	1.677689	-0.831420	-1.071018
H	3.048910	-1.212433	-0.040607
H	-1.206251	3.125113	0.446963
H	-0.745767	-0.606414	0.404874
H	-2.921099	2.775404	-1.081427
H	-4.299261	1.264671	-2.479925
H	-3.920254	-1.173006	-2.421267
H	-2.872668	-2.210794	1.507491
H	-0.189870	-4.060359	-1.279488
H	-1.873931	-3.521570	3.334850
H	0.788274	-5.396413	0.555976
H	-0.043592	-5.123847	2.872328

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	1.338758
O1	C13	1.420813
O2	C12	1.210228
O3	C21	1.375844
O3	C18	1.365712
N4	C15	1.150154
C5	C8	1.512823
C5	C9	1.514692
C5	C7	1.527181
C5	C6	1.495743
C6	C11	1.512413
C6	C10	1.513752
C6	C7	1.531966
C7	H27	1.084612
C7	C12	1.466592
C8	H29	1.091235
C8	H30	1.085016
C8	H28	1.091750
C9	H33	1.091565
C9	H31	1.091878
C9	H32	1.088042
C10	H34	1.087863
C10	H35	1.091966
C10	H36	1.091482
C11	H37	1.085204
C11	H39	1.091856
C11	H38	1.091628
C13	C14	1.509488
C13	H40	1.094458
C13	C15	1.464309
C14	C16	1.390925
C14	C17	1.385798
C16	H41	1.083656
C16	C18	1.386734
C17	H42	1.082155
C17	C19	1.388584
C18	C20	1.391038
C19	C20	1.383876
C19	H43	1.081566
C20	H44	1.082495
C21	C22	1.389232
C21	C23	1.386071
C22	C24	1.387042
C22	H45	1.082782
C23	C25	1.388618
C23	H46	1.082518
C24	C26	1.389367
C24	H47	1.082025
C25	H48	1.081979
C25	C26	1.387580
C26	H49	1.081749

Solvation input


CPCM Dielectric	-0.03445085Eh
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	-1132.68120809	Eh
Nuclear Repulsion	2307.68470592	Eh
Electronic Energy	-3440.36591401	Eh
One Electron Energy	-6124.23014590	Eh
Two Electron Energy	2683.86423189	Eh
Potential Energy	-2260.34214802	Eh
Kinetic Energy	1127.66093993	Eh
Virial Ratio	2.00445193
Dispersion correction	-0.026553795	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.50352	-26.35079	1.15273
y	0.32541	-0.85662	-0.53121
z	-1.87563	1.28057	-0.59506
μ [Debye]			3.56312

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68120809	Eh
Final Single Point Energy	-1132.70776188
CPCM Dielectric	-0.03445085	Eh
Nuclear Repulsion	2307.68470592	Eh
Dispersion correction	-0.026553795	Eh

Report data

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