Fenpropathrin_CONF11_water

Title:	Fenpropathrin_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412870
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_CONF11_water
O	-0.001250	1.895974	0.558286
O	0.916758	1.888716	-1.485230
O	-2.476844	-2.345048	-0.694593
N	-2.026512	4.202759	1.725317
C	3.058298	0.060829	0.002465
C	3.648266	1.432874	-0.038077
C	2.212693	1.260125	0.448484
C	2.707968	-0.679753	-1.266492
C	3.455527	-0.903669	1.097650
C	4.633156	1.857476	1.030858
C	3.961179	2.114305	-1.350611
C	1.036423	1.707716	-0.299838
C	-1.228990	2.369698	0.040093
C	-2.260755	1.266099	-0.106429
C	-1.678242	3.392082	0.987958
C	-1.851376	-0.047532	-0.287794
C	-3.612837	1.587582	-0.121906
C	-2.808084	-1.039546	-0.465978
C	-4.552975	0.586260	-0.308952
C	-4.160978	-0.731696	-0.473992
C	-1.304799	-2.866809	-0.201750
C	-0.535783	-3.629688	-1.067173
C	-0.931567	-2.700522	1.126203
C	0.618418	-4.239740	-0.595122
C	0.231533	-3.304349	1.580378
C	1.009391	-4.076078	0.726286
H	2.084530	1.337144	1.522115
H	1.855279	-1.341003	-1.094183
H	2.465396	-0.046568	-2.114323
H	3.550298	-1.307918	-1.562255
H	3.583595	-0.430886	2.069021
H	2.695107	-1.678860	1.210531
H	4.393494	-1.400545	0.841412
H	4.694793	2.946483	1.069134
H	4.365254	1.514753	2.028091
H	5.631803	1.479585	0.803743
H	3.834004	3.194254	-1.259451
H	5.008301	1.933087	-1.601148
H	3.366998	1.782448	-2.195693
H	-1.085308	2.862595	-0.927628
H	-0.802868	-0.313236	-0.291602
H	-3.943286	2.610208	0.009479
H	-5.605534	0.834999	-0.315247
H	-4.894630	-1.515366	-0.612067
H	-0.843819	-3.752094	-2.097759
H	-1.538851	-2.111424	1.801946
H	1.214633	-4.840160	-1.269409
H	0.525804	-3.174934	2.613532
H	1.912135	-4.547522	1.090666

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	C13	1.414314
O1	C12	1.359626
O2	C12	1.205087
O3	C18	1.366133
O3	C21	1.374343
N4	C15	1.149864
C5	C7	1.533718
C5	C8	1.510445
C5	C9	1.512441
C5	C6	1.494059
C6	C7	1.525599
C6	C10	1.514238
C6	C11	1.511624
C7	H27	1.083993
C7	C12	1.464218
C8	H30	1.091598
C8	H28	1.092712
C8	H29	1.085625
C9	H31	1.087882
C9	H33	1.091937
C9	H32	1.091743
C10	H34	1.091421
C10	H36	1.091640
C10	H35	1.087982
C11	H37	1.091226
C11	H38	1.091821
C11	H39	1.085055
C13	C14	1.517873
C13	C15	1.464768
C13	H40	1.095480
C14	C17	1.389862
C14	C16	1.387844
C16	H41	1.081657
C16	C18	1.389652
C17	C19	1.386179
C17	H42	1.082692
C18	C20	1.387501
C19	H43	1.081569
C19	C20	1.384886
C20	H44	1.082335
C21	C23	1.389393
C21	C22	1.386480
C22	H45	1.082579
C22	C24	1.388227
C23	C25	1.386969
C23	H46	1.082801
C24	C26	1.387719
C24	H47	1.081961
C25	H48	1.082012
C25	C26	1.389281
C26	H49	1.081656

Solvation input


CPCM Dielectric	-0.03126219Eh
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	-1132.68349875	Eh
Nuclear Repulsion	2315.35540648	Eh
Electronic Energy	-3448.03890523	Eh
One Electron Energy	-6139.25682416	Eh
Two Electron Energy	2691.21791892	Eh
Potential Energy	-2260.32040070	Eh
Kinetic Energy	1127.63690195	Eh
Virial Ratio	2.00447537
Dispersion correction	-0.027059228	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.47904	-29.07228	1.40676
y	-5.35392	3.78310	-1.57081
z	-0.48990	0.45851	-0.03139
μ [Debye]			5.36036

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68349875	Eh
Final Single Point Energy	-1132.71055798
CPCM Dielectric	-0.03126219	Eh
Nuclear Repulsion	2315.35540648	Eh
Dispersion correction	-0.027059228	Eh

Report data

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