Fenpropathrin_CONF116_water

Title:	Fenpropathrin_CONF116_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419684
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_CONF116_water
O	0.546602	1.573246	0.764775
O	0.706468	2.542016	-1.237583
O	-2.211522	-2.559575	-0.791504
N	-1.623387	1.624498	3.251053
C	3.492456	1.106089	-1.407234
C	3.811651	2.389366	-0.712119
C	2.642849	1.537836	-0.210939
C	2.913837	1.093971	-2.803610
C	4.361803	-0.111254	-1.177521
C	5.000570	2.465405	0.221119
C	3.570947	3.722251	-1.381380
C	1.242760	1.951650	-0.331767
C	-0.836010	1.897781	0.773306
C	-1.658207	1.001312	-0.123157
C	-1.257692	1.736999	2.166157
C	-1.527762	-0.377910	-0.011870
C	-2.536256	1.560245	-1.039519
C	-2.304719	-1.195697	-0.819539
C	-3.297295	0.727832	-1.848446
C	-3.190481	-0.648493	-1.740368
C	-1.931582	-3.206098	0.389553
C	-1.002115	-4.234010	0.346338
C	-2.592740	-2.890451	1.570030
C	-0.733940	-4.957822	1.500123
C	-2.305151	-3.614040	2.718004
C	-1.377294	-4.647420	2.690021
H	2.846091	0.993906	0.704656
H	2.255636	0.233037	-2.933564
H	2.352386	1.981393	-3.076950
H	3.726832	0.990368	-3.524863
H	3.821213	-1.017262	-1.456909
H	5.258562	-0.059833	-1.798480
H	4.678978	-0.230073	-0.143603
H	5.138136	1.569373	0.822767
H	5.918534	2.631175	-0.346490
H	4.885750	3.304199	0.909949
H	3.359692	4.488514	-0.633305
H	4.477635	4.025912	-1.908423
H	2.759362	3.734707	-2.101663
H	-0.999404	2.946879	0.506435
H	-0.831430	-0.805782	0.699879
H	-2.625629	2.635720	-1.122017
H	-3.983431	1.154215	-2.567698
H	-3.787294	-1.299439	-2.366297
H	-0.499084	-4.469472	-0.582918
H	-3.324993	-2.093162	1.599448
H	-0.012018	-5.763221	1.465763
H	-2.816354	-3.367954	3.639406
H	-1.161023	-5.208587	3.589089

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	1.352860
O1	C13	1.420215
O2	C12	1.206915
O3	C21	1.375229
O3	C18	1.367346
N4	C15	1.150386
C5	C9	1.513425
C5	C8	1.511560
C5	C7	1.529496
C5	C6	1.493945
C6	C10	1.513355
C6	C11	1.510772
C6	C7	1.530485
C7	H27	1.084196
C7	C12	1.464954
C8	H30	1.091742
C8	H28	1.091478
C8	H29	1.085108
C9	H33	1.087982
C9	H32	1.091976
C9	H31	1.091396
C10	H36	1.091442
C10	H35	1.091933
C10	H34	1.088016
C11	H39	1.085188
C11	H38	1.091818
C11	H37	1.091514
C13	C14	1.511063
C13	C15	1.464138
C13	H40	1.094771
C14	C16	1.389840
C14	C17	1.386757
C16	H41	1.083762
C16	C18	1.387360
C17	H42	1.082331
C17	C19	1.387968
C18	C20	1.389940
C19	C20	1.384688
C19	H43	1.081623
C20	H44	1.082453
C21	C23	1.389348
C21	C22	1.386499
C22	H45	1.082589
C22	C24	1.388179
C23	C25	1.387131
C23	H46	1.082926
C24	C26	1.387844
C24	H47	1.082137
C25	C26	1.389092
C25	H48	1.082067
C26	H49	1.081668

Solvation input


CPCM Dielectric	-0.03316917Eh
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	-1132.68442402	Eh
Nuclear Repulsion	2247.47637224	Eh
Electronic Energy	-3380.16079626	Eh
One Electron Energy	-6004.26025730	Eh
Two Electron Energy	2624.09946104	Eh
Potential Energy	-2260.33216125	Eh
Kinetic Energy	1127.64773723	Eh
Virial Ratio	2.00446654
Dispersion correction	-0.023952401	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.50549	-28.18034	1.32515
y	6.15431	-6.35512	-0.20081
z	-9.95676	9.06961	-0.88715
μ [Debye]			4.08541

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68442402	Eh
Final Single Point Energy	-1132.70837642
CPCM Dielectric	-0.03316917	Eh
Nuclear Repulsion	2247.47637224	Eh
Dispersion correction	-0.023952401	Eh

Report data

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