Fenpropathrin_CONF246_water

Title:	Fenpropathrin_CONF246_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459546
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_CONF246_water
O	0.204823	1.789485	0.876496
O	0.655026	2.412848	-1.219176
O	-2.665576	-2.276231	-0.430175
N	-2.130047	2.421612	3.113396
C	3.167543	0.558271	-0.971245
C	3.652983	1.816859	-0.326620
C	2.301525	1.233435	0.091598
C	2.754107	0.537191	-2.425026
C	3.750321	-0.777079	-0.562999
C	4.734881	1.758076	0.728222
C	3.723560	3.111807	-1.101550
C	1.017715	1.874066	-0.201997
C	-1.126528	2.253969	0.706507
C	-1.957094	1.308283	-0.131513
C	-1.671041	2.344914	2.061788
C	-1.908969	-0.053899	0.143196
C	-2.745162	1.799615	-1.159871
C	-2.647639	-0.926524	-0.641467
C	-3.499449	0.914267	-1.918836
C	-3.448724	-0.446838	-1.672264
C	-1.600864	-2.873850	0.209558
C	-0.315334	-2.783643	-0.308993
C	-1.860202	-3.609648	1.354233
C	0.720329	-3.440163	0.338750
C	-0.815433	-4.271222	1.986741
C	0.475595	-4.184962	1.486070
H	2.313982	0.740895	1.057308
H	1.960391	-0.195084	-2.585368
H	2.411707	1.487455	-2.821074
H	3.608123	0.224753	-3.029389
H	3.067422	-1.582310	-0.842095
H	4.695903	-0.956947	-1.078244
H	3.929960	-0.864697	0.506484
H	5.721024	1.721350	0.261335
H	4.701142	2.652979	1.352278
H	4.647410	0.899869	1.391190
H	4.706709	3.200293	-1.567711
H	2.982066	3.218018	-1.887259
H	3.609045	3.960875	-0.425493
H	-1.149877	3.260663	0.277085
H	-1.302816	-0.424627	0.960996
H	-2.769550	2.861102	-1.369728
H	-4.118178	1.286030	-2.724409
H	-4.024362	-1.138375	-2.274113
H	-0.122073	-2.209506	-1.206960
H	-2.868249	-3.668808	1.744223
H	1.723833	-3.371139	-0.060466
H	-1.015280	-4.849695	2.878975
H	1.287615	-4.697135	1.984547

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	1.420260
O1	C12	1.353179
O2	C12	1.206848
O3	C21	1.378412
O3	C18	1.366263
N4	C15	1.149978
C5	C9	1.513094
C5	C8	1.511573
C5	C6	1.495071
C5	C7	1.528224
C6	C7	1.530271
C6	C10	1.512167
C6	C11	1.510757
C7	C12	1.464505
C7	H27	1.084134
C8	H28	1.091751
C8	H30	1.091886
C8	H29	1.084939
C9	H33	1.087999
C9	H32	1.091767
C9	H31	1.092082
C10	H36	1.087978
C10	H35	1.091529
C10	H34	1.091701
C11	H39	1.091368
C11	H37	1.091658
C11	H38	1.085556
C13	H40	1.094706
C13	C15	1.463404
C13	C14	1.512098
C14	C16	1.390439
C14	C17	1.385633
C16	H41	1.083355
C16	C18	1.386652
C17	H42	1.082307
C17	C19	1.388819
C18	C20	1.390819
C19	H43	1.081657
C19	C20	1.384188
C20	H44	1.082499
C21	C23	1.385257
C21	C22	1.389108
C22	H45	1.083203
C22	C24	1.386790
C23	H46	1.082474
C23	C25	1.388988
C24	H47	1.082201
C24	C26	1.389591
C25	H48	1.081966
C25	C26	1.387395
C26	H49	1.081747

Solvation input


CPCM Dielectric	-0.03432231Eh
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	-1132.68423786	Eh
Nuclear Repulsion	2304.25684450	Eh
Electronic Energy	-3436.94108236	Eh
One Electron Energy	-6117.40445599	Eh
Two Electron Energy	2680.46337363	Eh
Potential Energy	-2260.33736749	Eh
Kinetic Energy	1127.65312962	Eh
Virial Ratio	2.00446157
Dispersion correction	-0.025885803	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.36074	-29.53058	1.83016
y	0.26515	-0.95934	-0.69418
z	-8.48969	7.47938	-1.01032
μ [Debye]			5.59896

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68423786	Eh
Final Single Point Energy	-1132.71012366
CPCM Dielectric	-0.03432231	Eh
Nuclear Repulsion	2304.2568445	Eh
Dispersion correction	-0.025885803	Eh

Report data

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