Fenpropathrin_CONF736_water

Title:	Fenpropathrin_CONF736_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459668
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_CONF736_water
O	0.587175	1.902340	0.447476
O	0.282915	3.375553	-1.196347
O	-1.940076	-2.475539	-1.142577
N	-1.031992	1.045175	3.175870
C	3.574895	2.034436	0.070926
C	3.204263	1.276049	-1.166459
C	2.469201	2.575932	-0.825238
C	3.312316	1.462924	1.447389
C	4.838583	2.870039	0.083059
C	4.091780	1.330710	-2.390579
C	2.489655	-0.053602	-1.078623
C	1.028458	2.666515	-0.558647
C	-0.808646	1.927827	0.725085
C	-1.599603	1.053657	-0.217556
C	-0.922584	1.434358	2.099235
C	-1.379414	-0.319165	-0.221269
C	-2.526616	1.623373	-1.079000
C	-2.119716	-1.120709	-1.077118
C	-3.243154	0.809563	-1.945096
C	-3.050507	-0.562261	-1.944091
C	-1.714819	-3.190429	0.010199
C	-2.424123	-2.942016	1.179248
C	-0.786469	-4.219015	-0.054478
C	-2.185132	-3.732201	2.294126
C	-0.567685	-5.009328	1.065452
C	-1.259155	-4.766451	2.244331
H	2.771445	3.410947	-1.448384
H	2.514403	0.728801	1.499591
H	4.222398	0.972524	1.800897
H	3.079483	2.258544	2.157878
H	5.004778	3.419084	-0.841742
H	4.792470	3.603718	0.890155
H	5.712930	2.241100	0.261540
H	3.517332	1.076375	-3.283232
H	4.536174	2.309169	-2.560547
H	4.902960	0.604838	-2.305517
H	1.882912	-0.191345	-0.188641
H	1.840161	-0.193362	-1.944731
H	3.225971	-0.859852	-1.092732
H	-1.196996	2.950657	0.711471
H	-0.646158	-0.760045	0.444841
H	-2.693321	2.692487	-1.071314
H	-3.967157	1.245585	-2.620157
H	-3.618678	-1.200139	-2.608857
H	-3.157385	-2.146505	1.226635
H	-0.244500	-4.401670	-0.973874
H	-2.735665	-3.539259	3.205679
H	0.154409	-5.813858	1.013976
H	-1.081572	-5.380681	3.116813

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	1.338274
O1	C13	1.423388
O2	C12	1.210467
O3	C21	1.375028
O3	C18	1.368254
N4	C15	1.150033
C5	C9	1.515020
C5	C7	1.522789
C5	C8	1.513349
C5	C6	1.497879
C6	C11	1.512069
C6	C10	1.512992
C6	C7	1.531811
C7	C12	1.467997
C7	H27	1.084856
C8	H28	1.085508
C8	H29	1.092570
C8	H30	1.091795
C9	H32	1.091703
C9	H33	1.091743
C9	H31	1.088268
C10	H34	1.091561
C10	H36	1.091851
C10	H35	1.088006
C11	H37	1.085900
C11	H38	1.091567
C11	H39	1.091970
C13	C15	1.464507
C13	H40	1.094158
C13	C14	1.509423
C14	C16	1.390373
C14	C17	1.387809
C16	H41	1.084316
C16	C18	1.386722
C17	H42	1.082060
C17	C19	1.387745
C18	C20	1.389201
C19	C20	1.385285
C19	H43	1.081667
C20	H44	1.082414
C21	C22	1.389783
C21	C23	1.387085
C22	C24	1.387250
C22	H45	1.082939
C23	H46	1.082766
C23	C25	1.388058
C24	C26	1.389095
C24	H47	1.082239
C25	C26	1.388119
C25	H48	1.082284
C26	H49	1.081683

Solvation input


CPCM Dielectric	-0.03417106Eh
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	-1132.68087444	Eh
Nuclear Repulsion	2286.51558692	Eh
Electronic Energy	-3419.19646137	Eh
One Electron Energy	-6081.95597493	Eh
Two Electron Energy	2662.75951356	Eh
Potential Energy	-2260.32506325	Eh
Kinetic Energy	1127.64418881	Eh
Virial Ratio	2.00446656
Dispersion correction	-0.026013528	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.85639	-25.95226	0.90412
y	2.62256	-2.89083	-0.26826
z	-3.93290	3.16138	-0.77152
μ [Debye]			3.09709

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68087444	Eh
Final Single Point Energy	-1132.70688797
CPCM Dielectric	-0.03417106	Eh
Nuclear Repulsion	2286.51558692	Eh
Dispersion correction	-0.026013528	Eh

Report data

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