Fenpropathrin_CONF344_water

Title:	Fenpropathrin_CONF344_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419610
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Fenpropathrin_CONF344_water
O	0.665563	2.135919	0.673201
O	0.814100	2.628316	-1.498785
O	-1.082000	-2.687507	0.769150
N	-1.671396	2.526968	2.972240
C	3.807782	1.791482	-1.275824
C	3.849020	3.188944	-0.749594
C	2.802968	2.212168	-0.204720
C	3.371785	1.502918	-2.694597
C	4.843581	0.784709	-0.822446
C	4.930382	3.596720	0.226893
C	3.428231	4.358886	-1.608541
C	1.368150	2.356846	-0.461547
C	-0.752335	2.145280	0.555062
C	-1.268781	0.845884	-0.013475
C	-1.250154	2.358800	1.915316
C	-0.994607	-0.345505	0.649074
C	-1.983147	0.841046	-1.201669
C	-1.432165	-1.541848	0.107079
C	-2.417614	-0.366907	-1.731386
C	-2.140288	-1.562574	-1.090024
C	-1.979713	-3.721223	0.878806
C	-1.463498	-5.007484	0.816851
C	-3.333919	-3.507671	1.104537
C	-2.313299	-6.091813	0.982395
C	-4.173349	-4.602563	1.254913
C	-3.670985	-5.895747	1.195146
H	3.020187	1.838997	0.789910
H	2.842583	0.550136	-2.747698
H	2.737639	2.258918	-3.144991
H	4.259619	1.412793	-3.323319
H	5.774348	0.919921	-1.377037
H	5.075184	0.845462	0.238906
H	4.489300	-0.229001	-1.018387
H	4.612746	4.470602	0.798477
H	5.186521	2.818087	0.942267
H	5.841643	3.869718	-0.309360
H	4.293057	4.735116	-2.158262
H	2.653844	4.137697	-2.335901
H	3.063905	5.173834	-0.980619
H	-1.099659	2.989282	-0.049154
H	-0.442377	-0.353314	1.582110
H	-2.197086	1.770369	-1.713138
H	-2.967666	-0.379730	-2.662523
H	-2.470472	-2.498252	-1.522530
H	-0.404929	-5.156951	0.646139
H	-3.737070	-2.504880	1.168021
H	-1.908946	-7.094373	0.936411
H	-5.228788	-4.437526	1.427382
H	-4.332319	-6.743044	1.316261

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	1.352808
O1	C13	1.422842
O2	C12	1.206868
O3	C21	1.373493
O3	C18	1.368754
N4	C15	1.150136
C5	C9	1.513943
C5	C8	1.512045
C5	C7	1.527708
C5	C6	1.493827
C6	C10	1.512994
C6	C11	1.511164
C6	C7	1.531406
C7	H27	1.084311
C7	C12	1.464785
C8	H29	1.084681
C8	H30	1.091633
C8	H28	1.091177
C9	H32	1.088025
C9	H31	1.091870
C9	H33	1.091566
C10	H36	1.092013
C10	H35	1.087951
C10	H34	1.091453
C11	H39	1.091403
C11	H37	1.091635
C11	H38	1.085197
C13	C14	1.509431
C13	C15	1.464140
C13	H40	1.094555
C14	C16	1.390522
C14	C17	1.386415
C16	H41	1.084239
C16	C18	1.384360
C17	H42	1.082133
C17	C19	1.388709
C18	C20	1.391015
C19	C20	1.384873
C19	H43	1.081544
C20	H44	1.082394
C21	C23	1.389400
C21	C22	1.387366
C22	C24	1.387565
C22	H45	1.082613
C23	C25	1.387820
C23	H46	1.082659
C24	H47	1.082009
C24	C26	1.388170
C25	C26	1.388620
C25	H48	1.082097
C26	H49	1.081639

Solvation input


CPCM Dielectric	-0.03267838Eh
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	-1132.68429400	Eh
Nuclear Repulsion	2195.21131811	Eh
Electronic Energy	-3327.89561212	Eh
One Electron Energy	-5899.63999032	Eh
Two Electron Energy	2571.74437820	Eh
Potential Energy	-2260.33514999	Eh
Kinetic Energy	1127.65085599	Eh
Virial Ratio	2.00446365
Dispersion correction	-0.023377223	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.07727	-26.22735	0.84992
y	8.09950	-8.80663	-0.70714
z	-12.71437	11.23782	-1.47656
μ [Debye]			4.68865

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.684294	Eh
Final Single Point Energy	-1132.70767123
CPCM Dielectric	-0.03267838	Eh
Nuclear Repulsion	2195.21131811	Eh
Dispersion correction	-0.023377223	Eh

Report data

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