Fenpropathrin_CONF3_water

Title:	Fenpropathrin_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419616
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_CONF3_water
O	0.087345	1.995471	0.797554
O	0.694752	2.175040	-1.343828
O	-2.232834	-2.264717	-0.749209
N	-2.304264	3.242823	2.681834
C	2.825942	0.022320	-0.316040
C	3.562370	1.318790	-0.430461
C	2.228380	1.295710	0.299463
C	2.175874	-0.610290	-1.523915
C	3.270723	-1.029010	0.675046
C	4.769968	1.571413	0.447406
C	3.724128	2.012458	-1.764112
C	0.981472	1.866190	-0.214331
C	-1.208540	2.435749	0.449627
C	-2.076643	1.355678	-0.169918
C	-1.811472	2.882196	1.707256
C	-1.694991	0.021486	-0.135484
C	-3.280019	1.738253	-0.746190
C	-2.537472	-0.935312	-0.690260
C	-4.112455	0.769513	-1.286036
C	-3.750128	-0.566490	-1.260104
C	-1.210872	-2.793214	0.006418
C	-0.209259	-3.481721	-0.660448
C	-1.214903	-2.702067	1.392076
C	0.800650	-4.092100	0.071054
C	-0.191257	-3.302970	2.109975
C	0.817088	-3.999402	1.455666
H	2.296324	1.332815	1.381023
H	2.878127	-1.304234	-1.990236
H	1.301098	-1.189691	-1.223807
H	1.857968	0.089482	-2.290565
H	4.058653	-1.650025	0.243461
H	3.645448	-0.614465	1.608325
H	2.436213	-1.687359	0.924013
H	5.650039	1.071315	0.038232
H	4.987465	2.640337	0.484923
H	4.641086	1.233332	1.473674
H	4.679895	1.717831	-2.202117
H	2.953917	1.792401	-2.495799
H	3.752205	3.095046	-1.628376
H	-1.171198	3.304570	-0.216733
H	-0.757825	-0.273381	0.317226
H	-3.566297	2.782374	-0.771873
H	-5.053870	1.057036	-1.734463
H	-4.397254	-1.322303	-1.686371
H	-0.222789	-3.543868	-1.741227
H	-2.005193	-2.170167	1.906847
H	1.581672	-4.631359	-0.448490
H	-0.187459	-3.228529	3.189385
H	1.610163	-4.467401	2.023346

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	1.412167
O1	C12	1.356498
O2	C12	1.205554
O3	C21	1.376477
O3	C18	1.365136
N4	C15	1.150086
C5	C8	1.510545
C5	C9	1.511746
C5	C6	1.495411
C5	C7	1.535398
C6	C11	1.511941
C6	C7	1.520806
C6	C10	1.514187
C7	C12	1.464313
C7	H27	1.084327
C8	H28	1.091867
C8	H29	1.091331
C8	H30	1.085586
C9	H31	1.092135
C9	H33	1.091703
C9	H32	1.087785
C10	H34	1.091809
C10	H36	1.088180
C10	H35	1.091472
C11	H39	1.091425
C11	H37	1.091853
C11	H38	1.084904
C13	H40	1.095573
C13	C15	1.464402
C13	C14	1.517891
C14	C16	1.388133
C14	C17	1.388008
C16	C18	1.390328
C16	H41	1.081745
C17	H42	1.082960
C17	C19	1.386665
C18	C20	1.389707
C19	H43	1.081674
C19	C20	1.384506
C20	H44	1.082464
C21	C23	1.388658
C21	C22	1.386355
C22	C24	1.388371
C22	H45	1.082649
C23	H46	1.082804
C23	C25	1.387197
C24	H47	1.081999
C24	C26	1.387809
C25	H48	1.081981
C25	C26	1.389207
C26	H49	1.081782

Solvation input


CPCM Dielectric	-0.03326770Eh
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	-1132.68328229	Eh
Nuclear Repulsion	2340.18764159	Eh
Electronic Energy	-3472.87092388	Eh
One Electron Energy	-6189.10264621	Eh
Two Electron Energy	2716.23172233	Eh
Potential Energy	-2260.33139572	Eh
Kinetic Energy	1127.64811343	Eh
Virial Ratio	2.00446520
Dispersion correction	-0.028135440	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.14015	-27.50558	1.63458
y	-5.25157	4.10699	-1.14459
z	-4.85139	4.35736	-0.49403
μ [Debye]			5.22522

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68328229	Eh
Final Single Point Energy	-1132.71141773
CPCM Dielectric	-0.0332677	Eh
Nuclear Repulsion	2340.18764159	Eh
Dispersion correction	-0.028135440	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License