Fenpropathrin_CONF12_water

Title:	Fenpropathrin_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459499
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_CONF12_water
O	-0.005555	1.954976	0.371835
O	1.052972	1.733939	-1.591687
O	-2.602691	-2.318466	0.648530
N	-2.007558	4.524323	0.895590
C	3.115236	0.062277	0.109500
C	3.648740	1.455288	0.189346
C	2.169298	1.207779	0.479815
C	2.988521	-0.647551	-1.218273
C	3.392476	-0.926220	1.221331
C	4.473210	1.879939	1.385471
C	4.084332	2.195979	-1.053424
C	1.076235	1.645736	-0.389892
C	-1.207915	2.323670	-0.269606
C	-2.259750	1.234643	-0.165091
C	-1.656004	3.553792	0.388792
C	-1.905768	-0.052613	0.208431
C	-3.578866	1.536558	-0.485030
C	-2.885066	-1.039629	0.250539
C	-4.543960	0.544920	-0.418473
C	-4.204853	-0.749691	-0.056343
C	-1.392735	-2.877861	0.306589
C	-0.923147	-2.841434	-1.000484
C	-0.682010	-3.530661	1.301502
C	0.276935	-3.466500	-1.304305
C	0.513846	-4.159793	0.980869
C	1.000117	-4.125993	-0.318374
H	1.908875	1.246092	1.531385
H	2.851715	0.001358	-2.076956
H	3.893148	-1.232159	-1.396329
H	2.151570	-1.347624	-1.195500
H	3.372460	-0.481181	2.213939
H	2.644799	-1.722300	1.207067
H	4.370043	-1.392159	1.082651
H	4.465872	2.967316	1.478774
H	4.113009	1.472671	2.327880
H	5.512206	1.567907	1.261908
H	3.557318	1.920130	-1.961073
H	3.960053	3.271103	-0.914743
H	5.146599	2.012426	-1.225457
H	-1.038532	2.564387	-1.324711
H	-0.886065	-0.298215	0.473753
H	-3.859560	2.539259	-0.782632
H	-5.571766	0.779340	-0.660158
H	-4.956570	-1.527057	-0.009817
H	-1.485906	-2.337784	-1.776412
H	-1.062323	-3.551068	2.314710
H	0.644034	-3.441112	-2.321807
H	1.068355	-4.672799	1.755438
H	1.934263	-4.613132	-0.563729

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	1.411755
O1	C12	1.358723
O2	C12	1.205252
O3	C18	1.368779
O3	C21	1.376169
N4	C15	1.149941
C5	C7	1.531048
C5	C8	1.510925
C5	C9	1.513326
C5	C6	1.493814
C6	C10	1.513537
C6	C11	1.510907
C6	C7	1.527868
C7	H27	1.084015
C7	C12	1.463893
C8	H29	1.091705
C8	H30	1.091379
C8	H28	1.084959
C9	H31	1.087994
C9	H33	1.091773
C9	H32	1.092231
C10	H34	1.091397
C10	H36	1.091854
C10	H35	1.088001
C11	H38	1.091132
C11	H39	1.091649
C11	H37	1.085202
C13	C15	1.465425
C13	C14	1.517650
C13	H40	1.095391
C14	C16	1.386308
C14	C17	1.390533
C16	H41	1.081901
C16	C18	1.391042
C17	H42	1.082943
C17	C19	1.385346
C18	C20	1.385669
C19	H43	1.081550
C19	C20	1.386416
C20	H44	1.082377
C21	C23	1.386048
C21	C22	1.389345
C22	C24	1.386799
C22	H45	1.082786
C23	H46	1.082425
C23	C25	1.388771
C24	C26	1.389238
C24	H47	1.081997
C25	C26	1.387672
C25	H48	1.081948
C26	H49	1.081727

Solvation input


CPCM Dielectric	-0.03151478Eh
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	-1132.68340785	Eh
Nuclear Repulsion	2307.92451245	Eh
Electronic Energy	-3440.60792030	Eh
One Electron Energy	-6124.34758779	Eh
Two Electron Energy	2683.73966749	Eh
Potential Energy	-2260.32412285	Eh
Kinetic Energy	1127.64071501	Eh
Virial Ratio	2.00447190
Dispersion correction	-0.026629938	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.79989	-29.42481	1.37508
y	-5.69111	3.90785	-1.78326
z	-0.81247	0.58117	-0.23130
μ [Debye]			5.75389

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68340785	Eh
Final Single Point Energy	-1132.71003779
CPCM Dielectric	-0.03151478	Eh
Nuclear Repulsion	2307.92451245	Eh
Dispersion correction	-0.026629938	Eh

Report data

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