Fenpropathrin_CONF70_water

Title:	Fenpropathrin_CONF70_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459653
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_CONF70_water
O	0.756226	1.349331	0.542175
O	0.772686	2.873939	-1.090902
O	-2.277089	-2.816510	-0.670976
N	-1.115398	1.093923	3.256528
C	3.608791	1.816764	-1.814903
C	3.917516	2.663184	-0.622744
C	2.774005	1.645898	-0.549233
C	3.024272	2.421160	-3.071007
C	4.506949	0.647337	-2.158767
C	5.125859	2.351305	0.232052
C	3.621323	4.144338	-0.620115
C	1.369263	2.050967	-0.440536
C	-0.631511	1.597137	0.738097
C	-1.481394	0.723916	-0.152174
C	-0.886110	1.313325	2.150861
C	-1.472266	-0.653973	0.034011
C	-2.235461	1.296125	-1.166736
C	-2.251388	-1.453636	-0.788125
C	-2.992441	0.479467	-1.995592
C	-3.009953	-0.892596	-1.808233
C	-2.222283	-3.398392	0.573838
C	-1.453954	-4.546050	0.702262
C	-2.948841	-2.903589	1.650271
C	-1.413537	-5.205093	1.923276
C	-2.888071	-3.565914	2.867718
C	-2.122586	-4.715802	3.011611
H	3.004787	0.762133	0.035180
H	2.456691	3.334021	-2.924524
H	3.837756	2.654661	-3.761050
H	2.373411	1.702750	-3.572441
H	3.978716	-0.050300	-2.811126
H	5.391661	0.992945	-2.697276
H	4.843246	0.085228	-1.289945
H	5.009943	2.791484	1.224057
H	5.298657	1.286007	0.369009
H	6.025342	2.780909	-0.213866
H	2.765787	4.440601	-1.219089
H	3.443452	4.490560	0.399785
H	4.488596	4.688347	-0.999659
H	-0.874953	2.650950	0.574942
H	-0.871096	-1.097163	0.819849
H	-2.237727	2.368988	-1.306997
H	-3.583478	0.916225	-2.789180
H	-3.610224	-1.528872	-2.445856
H	-0.897750	-4.922069	-0.147044
H	-3.558237	-2.014519	1.547862
H	-0.816766	-6.102332	2.021886
H	-3.450822	-3.179635	3.707432
H	-2.082447	-5.227556	3.963736

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	1.354189
O1	C13	1.423238
O2	C12	1.206716
O3	C18	1.368141
O3	C21	1.375192
N4	C15	1.150309
C5	C7	1.525773
C5	C9	1.514097
C5	C8	1.511540
C5	C6	1.494316
C6	C10	1.512626
C6	C11	1.510482
C6	C7	1.532283
C7	C12	1.466014
C7	H27	1.084361
C8	H29	1.091988
C8	H28	1.084860
C8	H30	1.091407
C9	H32	1.091857
C9	H33	1.088078
C9	H31	1.091467
C10	H34	1.091452
C10	H36	1.092004
C10	H35	1.087877
C11	H39	1.091862
C11	H38	1.091652
C11	H37	1.085580
C13	C14	1.509105
C13	C15	1.463309
C13	H40	1.093803
C14	C16	1.390441
C14	C17	1.387579
C16	C18	1.386506
C16	H41	1.084142
C17	C19	1.388147
C17	H42	1.081995
C18	C20	1.389535
C19	H43	1.081603
C19	C20	1.384907
C20	H44	1.082467
C21	C23	1.389757
C21	C22	1.387062
C22	H45	1.082624
C22	C24	1.388109
C23	C25	1.387280
C23	H46	1.082726
C24	H47	1.082080
C24	C26	1.388031
C25	C26	1.388854
C25	H48	1.082137
C26	H49	1.081686

Solvation input


CPCM Dielectric	-0.03179540Eh
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	-1132.68436290	Eh
Nuclear Repulsion	2220.27296148	Eh
Electronic Energy	-3352.95732438	Eh
One Electron Energy	-5949.82204277	Eh
Two Electron Energy	2596.86471840	Eh
Potential Energy	-2260.32781455	Eh
Kinetic Energy	1127.64345165	Eh
Virial Ratio	2.00447031
Dispersion correction	-0.023655750	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.82870	-27.76841	1.06028
y	11.15068	-11.21349	-0.06280
z	-10.73011	9.60922	-1.12089
μ [Debye]			3.92503

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.6843629	Eh
Final Single Point Energy	-1132.70801865
CPCM Dielectric	-0.0317954	Eh
Nuclear Repulsion	2220.27296148	Eh
Dispersion correction	-0.023655750	Eh

Report data

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