Fenpropathrin_CONF349_water

Title:	Fenpropathrin_CONF349_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459571
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_CONF349_water
O	0.032927	2.590973	-1.176942
O	0.458850	2.293440	0.990010
O	-1.399764	-2.175735	-1.166555
N	-1.906238	4.686724	0.664127
C	3.471906	2.063576	0.217125
C	2.953529	0.748908	-0.272371
C	2.216087	2.044231	-0.641845
C	3.425253	2.425828	1.684704
C	4.683867	2.682758	-0.447132
C	3.641683	0.037052	-1.415325
C	2.312431	-0.241885	0.671792
C	0.867452	2.311737	-0.144582
C	-1.349142	2.648123	-0.879363
C	-1.894891	1.326503	-0.374227
C	-1.642451	3.773472	0.016425
C	-1.408631	0.158836	-0.951528
C	-2.868908	1.258784	0.611177
C	-1.893771	-1.068694	-0.530422
C	-3.355159	0.021038	1.011029
C	-2.875355	-1.150236	0.450296
C	-1.164610	-3.322360	-0.446008
C	-0.533752	-3.293089	0.791947
C	-1.531047	-4.525903	-1.029829
C	-0.282355	-4.488381	1.449952
C	-1.261822	-5.714359	-0.365121
C	-0.645231	-5.701409	0.878515
H	2.357830	2.352883	-1.671726
H	2.661040	1.914299	2.260697
H	4.388222	2.182729	2.138415
H	3.272663	3.499165	1.809039
H	5.602464	2.225185	-0.074785
H	4.679829	2.590089	-1.531384
H	4.730768	3.748472	-0.215535
H	4.003905	0.708496	-2.190731
H	4.493798	-0.536558	-1.044711
H	2.954303	-0.666038	-1.889191
H	3.075701	-0.919438	1.059452
H	1.807608	0.198297	1.526542
H	1.580258	-0.850693	0.136098
H	-1.824869	2.889457	-1.834310
H	-0.650154	0.185094	-1.724493
H	-3.256027	2.155376	1.077574
H	-4.118319	-0.030306	1.775985
H	-3.264976	-2.107147	0.772660
H	-0.235683	-2.354213	1.242747
H	-2.018517	-4.532276	-1.996512
H	0.206545	-4.467561	2.415098
H	-1.546395	-6.653273	-0.821764
H	-0.444192	-6.629440	1.396680

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	1.356529
O1	C13	1.414897
O2	C12	1.206064
O3	C18	1.369032
O3	C21	1.374494
N4	C15	1.150274
C5	C8	1.512346
C5	C9	1.514422
C5	C6	1.495551
C5	C7	1.521606
C6	C10	1.512164
C6	C7	1.535641
C6	C11	1.511331
C7	C12	1.462069
C7	H27	1.084441
C8	H29	1.091907
C8	H30	1.091236
C8	H28	1.085104
C9	H32	1.088212
C9	H33	1.091597
C9	H31	1.091712
C10	H34	1.087794
C10	H35	1.092009
C10	H36	1.091502
C11	H39	1.092562
C11	H37	1.091760
C11	H38	1.085912
C13	C15	1.467950
C13	H40	1.093838
C13	C14	1.516471
C14	C16	1.390385
C14	C17	1.387197
C16	C18	1.385468
C16	H41	1.083260
C17	H42	1.082250
C17	C19	1.388646
C18	C20	1.389951
C19	H43	1.081761
C19	C20	1.384383
C20	H44	1.082313
C21	C23	1.386953
C21	C22	1.389738
C22	H45	1.083307
C22	C24	1.387405
C23	H46	1.082656
C23	C25	1.388073
C24	C26	1.389121
C24	H47	1.082111
C25	H48	1.082157
C25	C26	1.388158
C26	H49	1.081736

Solvation input


CPCM Dielectric	-0.03567224Eh
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	-1132.68273268	Eh
Nuclear Repulsion	2291.79833728	Eh
Electronic Energy	-3424.48106996	Eh
One Electron Energy	-6092.86207689	Eh
Two Electron Energy	2668.38100692	Eh
Potential Energy	-2260.32925595	Eh
Kinetic Energy	1127.64652327	Eh
Virial Ratio	2.00446612
Dispersion correction	-0.026176908	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.80593	-25.83425	0.97168
y	-5.19244	3.07829	-2.11415
z	2.82706	-4.06356	-1.23651
μ [Debye]			6.69741

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68273268	Eh
Final Single Point Energy	-1132.70890959
CPCM Dielectric	-0.03567224	Eh
Nuclear Repulsion	2291.79833728	Eh
Dispersion correction	-0.026176908	Eh

Report data

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