Fenpropathrin_CONF916_water

Title:	Fenpropathrin_CONF916_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459681
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_CONF916_water
O	0.488078	1.717211	-0.753445
O	0.067522	3.142909	0.900231
O	-2.633993	-2.540887	0.334085
N	-1.702603	4.186974	-1.696044
C	2.874510	0.836147	1.050882
C	3.435404	1.735691	-0.005069
C	2.224014	2.200280	0.797164
C	2.150618	-0.441342	0.689969
C	3.578475	0.691724	2.382430
C	4.706008	2.511771	0.273024
C	3.349420	1.377159	-1.471811
C	0.844645	2.402445	0.341196
C	-0.870350	1.764885	-1.173364
C	-1.791995	0.983247	-0.265289
C	-1.320849	3.139364	-1.412669
C	-1.753443	-0.403417	-0.380211
C	-2.643797	1.588827	0.647933
C	-2.565782	-1.180073	0.433472
C	-3.453720	0.797791	1.451122
C	-3.414513	-0.582351	1.357588
C	-1.547331	-3.258747	-0.108381
C	-1.756601	-4.184313	-1.118780
C	-0.297819	-3.111617	0.478450
C	-0.698724	-4.976988	-1.543475
C	0.754149	-3.899318	0.034279
C	0.559230	-4.833970	-0.975002
H	2.458485	2.934352	1.560422
H	1.378112	-0.655218	1.430517
H	1.680307	-0.447207	-0.288366
H	2.859281	-1.271940	0.711306
H	4.005947	1.621837	2.750815
H	2.877875	0.334398	3.139491
H	4.383778	-0.042112	2.309853
H	4.786497	3.355422	-0.415068
H	4.757450	2.914369	1.282602
H	5.582279	1.878833	0.119539
H	4.287771	0.907050	-1.772866
H	2.551477	0.690231	-1.733545
H	3.229868	2.275089	-2.080310
H	-0.855737	1.285643	-2.155041
H	-1.105083	-0.862697	-1.117089
H	-2.694308	2.665329	0.738006
H	-4.119094	1.263377	2.165583
H	-4.046453	-1.196467	1.986298
H	-2.738689	-4.289332	-1.561879
H	-0.144817	-2.396098	1.276308
H	-0.862362	-5.704640	-2.327317
H	1.729743	-3.784791	0.488490
H	1.382128	-5.449787	-1.312328

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	1.422649
O1	C12	1.339748
O2	C12	1.210259
O3	C18	1.366142
O3	C21	1.375476
N4	C15	1.150445
C5	C9	1.513091
C5	C8	1.512037
C5	C7	1.532441
C5	C6	1.496267
C6	C10	1.514619
C6	C11	1.512372
C6	C7	1.525414
C7	H27	1.084620
C7	C12	1.466778
C8	H30	1.092040
C8	H29	1.085526
C8	H28	1.091293
C9	H32	1.091633
C9	H33	1.091923
C9	H31	1.087911
C10	H35	1.088108
C10	H34	1.091648
C10	H36	1.091796
C11	H37	1.091851
C11	H39	1.091257
C11	H38	1.084937
C13	C14	1.511618
C13	H40	1.092509
C13	C15	1.466086
C14	C16	1.391952
C14	C17	1.387901
C16	H41	1.083650
C16	C18	1.387505
C17	H42	1.081444
C17	C19	1.388102
C18	C20	1.389822
C19	H43	1.081641
C19	C20	1.383863
C20	H44	1.082480
C21	C22	1.386136
C21	C23	1.388272
C22	H45	1.082526
C22	C24	1.388454
C23	H46	1.082568
C23	C25	1.387227
C24	C26	1.387827
C24	H47	1.081972
C25	C26	1.389322
C25	H48	1.082224
C26	H49	1.081749

Solvation input


CPCM Dielectric	-0.03871960Eh
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	-1132.68017127	Eh
Nuclear Repulsion	2310.02401060	Eh
Electronic Energy	-3442.70418188	Eh
One Electron Energy	-6128.46128155	Eh
Two Electron Energy	2685.75709967	Eh
Potential Energy	-2260.33640239	Eh
Kinetic Energy	1127.65623111	Eh
Virial Ratio	2.00445521
Dispersion correction	-0.027161635	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.22458	-27.26324	1.96133
y	-4.26284	1.47037	-2.79247
z	4.43924	-4.53537	-0.09613
μ [Debye]			8.67716

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68017127	Eh
Final Single Point Energy	-1132.70733291
CPCM Dielectric	-0.0387196	Eh
Nuclear Repulsion	2310.0240106	Eh
Dispersion correction	-0.027161635	Eh

Report data

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