Fenpropathrin_CONF21_water

Title:	Fenpropathrin_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419644
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_CONF21_water
O	0.012518	2.335044	0.535502
O	0.846347	1.623158	-1.412981
O	-2.148591	-2.175891	0.908709
N	-2.344524	4.507837	1.284799
C	2.857924	0.192364	0.621650
C	3.599272	1.367730	0.072135
C	2.184774	1.572031	0.595163
C	2.364125	-0.908132	-0.287019
C	3.177203	-0.348664	1.996845
C	4.684111	2.021121	0.901840
C	3.922699	1.464619	-1.401473
C	1.006256	1.826334	-0.235603
C	-1.240983	2.564488	-0.072265
C	-2.144709	1.344317	-0.053995
C	-1.848756	3.652566	0.697356
C	-1.703295	0.124288	0.431789
C	-3.440604	1.472302	-0.545336
C	-2.565855	-0.965256	0.408530
C	-4.293481	0.382342	-0.536330
C	-3.859368	-0.849834	-0.065110
C	-1.114869	-2.820656	0.274125
C	-0.905910	-2.724553	-1.096292
C	-0.299315	-3.624237	1.060413
C	0.130296	-3.445361	-1.675171
C	0.728761	-4.341202	0.465906
C	0.950559	-4.255282	-0.902302
H	2.124046	2.047108	1.567925
H	3.135615	-1.675055	-0.379423
H	1.483691	-1.384132	0.148865
H	2.101981	-0.591056	-1.291804
H	2.315551	-0.888524	2.394289
H	4.009292	-1.053945	1.944856
H	3.437516	0.422867	2.718184
H	5.619287	1.465120	0.814093
H	4.869899	3.034992	0.543578
H	4.436877	2.093573	1.958982
H	3.232008	0.946644	-2.058548
H	3.957801	2.509385	-1.714936
H	4.914393	1.042251	-1.574930
H	-1.128029	2.920074	-1.102445
H	-0.710556	-0.006717	0.842764
H	-3.788513	2.423460	-0.929808
H	-5.302832	0.486749	-0.909726
H	-4.518394	-1.708102	-0.066334
H	-1.541754	-2.105192	-1.716125
H	-0.471638	-3.688939	2.127322
H	0.290361	-3.372267	-2.743005
H	1.362960	-4.966370	1.080659
H	1.755260	-4.813649	-1.361378

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	1.411839
O1	C12	1.356799
O2	C12	1.205434
O3	C21	1.373681
O3	C18	1.374746
N4	C15	1.149941
C5	C9	1.511890
C5	C8	1.510168
C5	C7	1.535355
C5	C6	1.494339
C6	C11	1.511791
C6	C7	1.521874
C6	C10	1.514003
C7	H27	1.084275
C7	C12	1.464154
C8	H30	1.085748
C8	H28	1.091745
C8	H29	1.091666
C9	H33	1.087820
C9	H32	1.092015
C9	H31	1.091721
C10	H35	1.091239
C10	H36	1.088082
C10	H34	1.091508
C11	H37	1.084942
C11	H38	1.091342
C11	H39	1.091760
C13	C15	1.464793
C13	C14	1.518510
C13	H40	1.095660
C14	C16	1.385389
C14	C17	1.391812
C16	H41	1.082402
C16	C18	1.389841
C17	H42	1.083310
C17	C19	1.384013
C18	C20	1.382329
C19	H43	1.081256
C19	C20	1.388798
C20	H44	1.082100
C21	C23	1.388927
C21	C22	1.389584
C22	C24	1.388664
C22	H45	1.082635
C23	H46	1.082671
C23	C25	1.387234
C24	H47	1.082235
C24	C26	1.387851
C25	C26	1.388730
C25	H48	1.082111
C26	H49	1.081697

Solvation input


CPCM Dielectric	-0.03310440Eh
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	-1132.68381904	Eh
Nuclear Repulsion	2328.64336615	Eh
Electronic Energy	-3461.32718519	Eh
One Electron Energy	-6166.01803662	Eh
Two Electron Energy	2704.69085143	Eh
Potential Energy	-2260.32609738	Eh
Kinetic Energy	1127.64227834	Eh
Virial Ratio	2.00447087
Dispersion correction	-0.027938086	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.31212	-27.97007	1.34205
y	-6.94873	5.57521	-1.37352
z	-1.36744	0.85084	-0.51660
μ [Debye]			5.05462

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68381904	Eh
Final Single Point Energy	-1132.71175712
CPCM Dielectric	-0.0331044	Eh
Nuclear Repulsion	2328.64336615	Eh
Dispersion correction	-0.027938086	Eh

Report data

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