Fenpropathrin_CONF432_water

Title:	Fenpropathrin_CONF432_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459583
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_CONF432_water
O	0.331148	2.665378	0.071069
O	1.445042	1.334883	-1.331365
O	-1.632176	-2.689607	-0.826817
N	-2.768259	3.746717	0.325570
C	3.960424	2.128752	0.373850
C	3.896536	3.204052	-0.660685
C	2.632763	2.846672	0.122220
C	4.147408	0.681240	-0.019093
C	4.600659	2.407703	1.717306
C	4.472239	4.572034	-0.363789
C	4.014824	2.878135	-2.131407
C	1.470591	2.187868	-0.477829
C	-0.884940	2.073126	-0.369358
C	-1.119127	0.721177	0.261592
C	-1.929726	3.016825	0.030931
C	-1.306779	-0.387811	-0.547865
C	-1.131516	0.595636	1.646339
C	-1.502261	-1.634907	0.032437
C	-1.320577	-0.655258	2.209875
C	-1.501408	-1.777753	1.413646
C	-2.349370	-3.801273	-0.448211
C	-3.640320	-3.694898	0.053647
C	-1.760234	-5.040434	-0.644156
C	-4.338527	-4.850634	0.371226
C	-2.475707	-6.189444	-0.334032
C	-3.761104	-6.099844	0.181200
H	2.363545	3.567687	0.885590
H	3.643707	0.025175	0.693097
H	3.791774	0.425468	-1.011758
H	5.211344	0.438416	0.015813
H	5.687325	2.330091	1.645596
H	4.360931	3.391451	2.115394
H	4.267421	1.671785	2.451183
H	4.304421	4.899826	0.660042
H	5.548829	4.579834	-0.545766
H	4.023493	5.318925	-1.021048
H	3.628778	1.905185	-2.417026
H	3.489762	3.627497	-2.726467
H	5.066288	2.911127	-2.423563
H	-0.919724	1.996119	-1.460603
H	-1.299722	-0.289275	-1.626727
H	-0.993461	1.461027	2.282404
H	-1.323447	-0.765946	3.285799
H	-1.635601	-2.747132	1.875448
H	-4.100680	-2.724798	0.193388
H	-0.754450	-5.105768	-1.039089
H	-5.343995	-4.771083	0.762905
H	-2.017756	-7.157658	-0.488004
H	-4.312400	-6.997074	0.428732

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	1.422536
O1	C12	1.351901
O2	C12	1.206963
O3	C21	1.376049
O3	C18	1.366597
N4	C15	1.150084
C5	C9	1.514130
C5	C8	1.511509
C5	C7	1.530167
C5	C6	1.493524
C6	C11	1.511038
C6	C7	1.528981
C6	C10	1.513590
C7	H27	1.084009
C7	C12	1.464488
C8	H30	1.091852
C8	H29	1.085025
C8	H28	1.091490
C9	H33	1.091420
C9	H31	1.091792
C9	H32	1.087981
C10	H35	1.091889
C10	H34	1.088044
C10	H36	1.091425
C11	H39	1.091797
C11	H38	1.091481
C11	H37	1.085008
C13	C14	1.510201
C13	H40	1.094512
C13	C15	1.463686
C14	C17	1.390481
C14	C16	1.385745
C16	H41	1.083375
C16	C18	1.389321
C17	C19	1.384938
C17	H42	1.082839
C18	C20	1.388576
C19	C20	1.388047
C19	H43	1.081606
C20	H44	1.082111
C21	C22	1.389147
C21	C23	1.386000
C22	H45	1.082845
C22	C24	1.387110
C23	C25	1.388633
C23	H46	1.082517
C24	C26	1.389263
C24	H47	1.081992
C25	C26	1.387709
C25	H48	1.082065
C26	H49	1.081768

Solvation input


CPCM Dielectric	-0.03318168Eh
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	-1132.68448879	Eh
Nuclear Repulsion	2188.45791198	Eh
Electronic Energy	-3321.14240077	Eh
One Electron Energy	-5886.17396964	Eh
Two Electron Energy	2565.03156887	Eh
Potential Energy	-2260.33602701	Eh
Kinetic Energy	1127.65153822	Eh
Virial Ratio	2.00446321
Dispersion correction	-0.023378176	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.74129	-29.27188	1.46941
y	7.56158	-8.53263	-0.97106
z	2.17839	-1.35889	0.81950
μ [Debye]			4.93769

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68448879	Eh
Final Single Point Energy	-1132.70786697
CPCM Dielectric	-0.03318168	Eh
Nuclear Repulsion	2188.45791198	Eh
Dispersion correction	-0.023378176	Eh

Report data

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