Fenpropathrin_CONF5_water

Title:	Fenpropathrin_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419587
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_CONF5_water
O	0.089887	2.010674	0.806463
O	0.692893	2.243220	-1.331027
O	-2.177867	-2.257572	-0.787349
N	-2.319718	3.133397	2.738783
C	2.800502	0.041222	-0.330180
C	3.555749	1.327443	-0.447224
C	2.227284	1.323037	0.290385
C	2.134906	-0.578159	-1.536645
C	3.233449	-1.020105	0.655649
C	4.771207	1.561798	0.424966
C	3.720296	2.017836	-1.782658
C	0.981284	1.907239	-0.209620
C	-1.214581	2.437697	0.473390
C	-2.060338	1.359448	-0.178292
C	-1.819773	2.829524	1.748519
C	-1.670051	0.027439	-0.144837
C	-3.252859	1.737825	-0.778711
C	-2.493485	-0.931102	-0.724116
C	-4.066366	0.767208	-1.343697
C	-3.695841	-0.566477	-1.318057
C	-1.187637	-2.793868	0.003629
C	-1.224993	-2.684940	1.387558
C	-0.183179	-3.510491	-0.628636
C	-0.230344	-3.293815	2.138767
C	0.796468	-4.129140	0.136150
C	0.781241	-4.016918	1.519309
H	2.303604	1.355362	1.371598
H	1.266378	-1.164214	-1.230583
H	1.802303	0.130384	-2.289083
H	2.831993	-1.263716	-2.022671
H	3.626352	-0.614104	1.585282
H	2.387576	-1.660800	0.912913
H	4.003699	-1.657310	0.215859
H	4.999896	2.628229	0.468167
H	4.643566	1.219063	1.449939
H	5.644178	1.055018	0.008814
H	4.667386	1.706523	-2.227770
H	2.940619	1.810063	-2.507860
H	3.767267	3.099790	-1.648379
H	-1.195993	3.328783	-0.163524
H	-0.740049	-0.264397	0.324417
H	-3.545083	2.780225	-0.803727
H	-4.998695	1.051645	-1.812520
H	-4.328210	-1.323513	-1.763721
H	-2.018079	-2.133305	1.876502
H	-0.171386	-3.588258	-1.708352
H	-0.252930	-3.205547	3.216901
H	1.579462	-4.690827	-0.355961
H	1.551397	-4.491281	2.112677

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	1.412417
O1	C12	1.355622
O2	C12	1.205656
O3	C21	1.376160
O3	C18	1.364967
N4	C15	1.150177
C5	C8	1.510698
C5	C9	1.511859
C5	C6	1.496149
C5	C7	1.535164
C6	C11	1.512317
C6	C7	1.519508
C6	C10	1.514258
C7	C12	1.464177
C7	H27	1.084385
C8	H30	1.091852
C8	H28	1.091547
C8	H29	1.085735
C9	H31	1.087854
C9	H33	1.092122
C9	H32	1.091868
C10	H36	1.091827
C10	H35	1.088269
C10	H34	1.091531
C11	H39	1.091266
C11	H37	1.091797
C11	H38	1.084889
C13	C14	1.517437
C13	H40	1.095463
C13	C15	1.464834
C14	C16	1.388413
C14	C17	1.387724
C16	C18	1.390111
C16	H41	1.081791
C17	H42	1.082875
C17	C19	1.386759
C18	C20	1.389740
C19	H43	1.081636
C19	C20	1.384436
C20	H44	1.082410
C21	C22	1.388712
C21	C23	1.386450
C22	H45	1.082752
C22	C24	1.387217
C23	H46	1.082577
C23	C25	1.388284
C24	C26	1.389212
C24	H47	1.081977
C25	C26	1.387788
C25	H48	1.082010
C26	H49	1.081779

Solvation input


CPCM Dielectric	-0.03335947Eh
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	-1132.68322936	Eh
Nuclear Repulsion	2341.27894117	Eh
Electronic Energy	-3473.96217053	Eh
One Electron Energy	-6191.27998962	Eh
Two Electron Energy	2717.31781910	Eh
Potential Energy	-2260.33106777	Eh
Kinetic Energy	1127.64783841	Eh
Virial Ratio	2.00446539
Dispersion correction	-0.028190787	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.88830	-27.29504	1.59326
y	-5.20717	4.10311	-1.10406
z	-4.97171	4.46043	-0.51128
μ [Debye]			5.09555

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68322936	Eh
Final Single Point Energy	-1132.71142014
CPCM Dielectric	-0.03335947	Eh
Nuclear Repulsion	2341.27894117	Eh
Dispersion correction	-0.028190787	Eh

Report data

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